From a4b3eea189ea2c0b9122dbd968a1d39d8c5d8bbd Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 2 Nov 2023 14:39:24 -0500
Subject: [PATCH 001/336] brownian/kk almost correct on cpu

---
 src/USER-SUMAN/pair_brownian.cpp         | 772 +++++++++++++++++++++++
 src/USER-SUMAN/pair_brownian.h           |  64 ++
 src/USER-SUMAN/pair_brownian_kokkos.cpp  | 727 +++++++++++++++++++++
 src/USER-SUMAN/pair_brownian_kokkos.h    | 165 +++++
 src/USER-SUMAN/pair_lubricate_Simple.cpp | 398 ++++++++++++
 src/USER-SUMAN/pair_lubricate_Simple.h   |  70 ++
 6 files changed, 2196 insertions(+)
 create mode 100644 src/USER-SUMAN/pair_brownian.cpp
 create mode 100644 src/USER-SUMAN/pair_brownian.h
 create mode 100644 src/USER-SUMAN/pair_brownian_kokkos.cpp
 create mode 100644 src/USER-SUMAN/pair_brownian_kokkos.h
 create mode 100644 src/USER-SUMAN/pair_lubricate_Simple.cpp
 create mode 100644 src/USER-SUMAN/pair_lubricate_Simple.h

diff --git a/src/USER-SUMAN/pair_brownian.cpp b/src/USER-SUMAN/pair_brownian.cpp
new file mode 100644
index 0000000000..8c99522abb
--- /dev/null
+++ b/src/USER-SUMAN/pair_brownian.cpp
@@ -0,0 +1,772 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Amit Kumar and Michael Bybee (UIUC)
+------------------------------------------------------------------------- */
+
+#include "pair_brownian.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fix.h"
+#include "fix_wall.h"
+#include "force.h"
+#include "input.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "random_mars.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+// same as fix_wall.cpp
+
+enum { EDGE, CONSTANT, VARIABLE };
+
+#define _NO_RANDOM
+
+/* ---------------------------------------------------------------------- */
+
+PairBrownian::PairBrownian(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+  random = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairBrownian::~PairBrownian()
+{
+  if(copymode) return;
+  
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(cut_inner);
+  }
+  delete random;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairBrownian::compute(int eflag, int vflag)
+{
+  printf("Warning:: PairBrownian::compute()  Random numbers all set to 0.5\n");
+  
+  int i, j, ii, jj, inum, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, delx, dely, delz, fx, fy, fz, tx, ty, tz;
+  double rsq, r, h_sep, radi;
+  int *ilist, *jlist, *numneigh, **firstneigh;
+
+  ev_init(eflag, vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double **torque = atom->torque;
+  double *radius = atom->radius;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  double vxmu2f = force->vxmu2f;
+  double randr;
+  double prethermostat;
+  double xl[3], a_sq, a_sh, a_pu, Fbmag;
+  double p1[3], p2[3], p3[3];
+
+  // This section of code adjusts R0/RT0/RS0 if necessary due to changes
+  // in the volume fraction as a result of fix deform or moving walls
+
+  printf("PairBrownian::compute() flagVF= %i  flagdeform= %i  flagwall= %i  flaglog= %i\n",flagVF,flagdeform,flagwall,flaglog);
+  
+  double dims[3], wallcoord;
+  if (flagVF)                             // Flag for volume fraction corrections
+    if (flagdeform || flagwall == 2) {    // Possible changes in volume fraction
+      if (flagdeform && !flagwall)
+        for (j = 0; j < 3; j++) dims[j] = domain->prd[j];
+      else if (flagwall == 2 || (flagdeform && flagwall == 1)) {
+        double wallhi[3], walllo[3];
+        for (int j = 0; j < 3; j++) {
+          wallhi[j] = domain->prd[j];
+          walllo[j] = 0;
+        }
+        for (int m = 0; m < wallfix->nwall; m++) {
+          int dim = wallfix->wallwhich[m] / 2;
+          int side = wallfix->wallwhich[m] % 2;
+          if (wallfix->xstyle[m] == VARIABLE) {
+            wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
+          } else
+            wallcoord = wallfix->coord0[m];
+          if (side == 0)
+            walllo[dim] = wallcoord;
+          else
+            wallhi[dim] = wallcoord;
+        }
+        for (int j = 0; j < 3; j++) dims[j] = wallhi[j] - walllo[j];
+      }
+      double vol_T = dims[0] * dims[1] * dims[2];
+      double vol_f = vol_P / vol_T;
+      if (flaglog == 0) {
+        R0 = 6 * MY_PI * mu * rad * (1.0 + 2.16 * vol_f);
+        RT0 = 8 * MY_PI * mu * cube(rad);
+        //RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.33*vol_f + 2.80*vol_f*vol_f);
+      } else {
+        R0 = 6 * MY_PI * mu * rad * (1.0 + 2.725 * vol_f - 6.583 * vol_f * vol_f);
+        RT0 = 8 * MY_PI * mu * cube(rad) * (1.0 + 0.749 * vol_f - 2.469 * vol_f * vol_f);
+        //RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.64*vol_f - 6.95*vol_f*vol_f);
+      }
+    }
+
+  // scale factor for Brownian moments
+
+  prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
+  prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
+
+  printf("PairBrownian::compute()  prethermostat= %f  R0= %f  RT0= %f\n",prethermostat, R0, RT0);
+  
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  printf(" -- starting ij-loop()  newton_pair= %i  vflag_atom= %i  flagfld= %i  vflag_global= %i\n",
+	 newton_pair, vflag_atom, flagfld, vflag_global);
+  
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    radi = radius[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+#if 1
+    // FLD contribution to force and torque due to isotropic terms
+
+    if(ii == 0) printf("ii= %i  i= %i  f(before)= %f %f %f  df= %f\n",ii,i,f[i][0],f[i][1],f[i][2],prethermostat * sqrt(R0) * 0.5);
+#ifdef _NO_RANDOM
+    if (flagfld) {
+      f[i][0] += prethermostat * sqrt(R0) * 0.5;
+      f[i][1] += prethermostat * sqrt(R0) * 0.5;
+      f[i][2] += prethermostat * sqrt(R0) * 0.5;
+      if (flaglog) {
+        torque[i][0] += prethermostat * sqrt(RT0) * 0.5;
+        torque[i][1] += prethermostat * sqrt(RT0) * 0.5;
+        torque[i][2] += prethermostat * sqrt(RT0) * 0.5;
+      }
+    }
+#else
+    if (flagfld) {
+      f[i][0] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
+      f[i][1] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
+      f[i][2] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
+      if (flaglog) {
+        torque[i][0] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
+        torque[i][1] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
+        torque[i][2] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
+      }
+    }
+#endif
+    
+#endif
+    
+    if (!flagHI) continue;
+
+#if 1
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r = sqrt(rsq);
+
+        // scalar resistances a_sq and a_sh
+
+        h_sep = r - 2.0 * radi;
+
+        // if less than minimum gap, use minimum gap instead
+
+        if (r < cut_inner[itype][jtype]) h_sep = cut_inner[itype][jtype] - 2.0 * radi;
+
+        // scale h_sep by radi
+
+        h_sep = h_sep / radi;
+
+        // scalar resistances
+
+        if (flaglog) {
+          a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep + 9.0 / 40.0 * log(1.0 / h_sep));
+          a_sh = 6.0 * MY_PI * mu * radi * (1.0 / 6.0 * log(1.0 / h_sep));
+          a_pu = 8.0 * MY_PI * mu * cube(radi) * (3.0 / 160.0 * log(1.0 / h_sep));
+        } else
+          a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep);
+
+        // generate the Pairwise Brownian Force: a_sq
+
+        Fbmag = prethermostat * sqrt(a_sq);
+
+        // generate a random number
+
+#ifdef _NO_RANDOM
+        randr = 0.5;
+#else
+        randr = random->uniform() - 0.5;
+#endif
+
+        // contribution due to Brownian motion
+
+        fx = Fbmag * randr * delx / r;
+        fy = Fbmag * randr * dely / r;
+        fz = Fbmag * randr * delz / r;
+
+        // add terms due to a_sh
+
+#if 1
+        if (flaglog) {
+
+          // generate two orthogonal vectors to the line of centers
+
+          p1[0] = delx / r;
+          p1[1] = dely / r;
+          p1[2] = delz / r;
+          set_3_orthogonal_vectors(p1, p2, p3);
+
+          // magnitude
+
+          Fbmag = prethermostat * sqrt(a_sh);
+
+          // force in each of the two directions
+
+#ifdef _NO_RANDOM
+	  randr = 0.5;
+#else
+          randr = random->uniform() - 0.5;
+#endif
+          fx += Fbmag * randr * p2[0];
+          fy += Fbmag * randr * p2[1];
+          fz += Fbmag * randr * p2[2];
+
+#ifndef _NO_RANDOM
+          randr = random->uniform() - 0.5;
+#endif
+          fx += Fbmag * randr * p3[0];
+          fy += Fbmag * randr * p3[1];
+          fz += Fbmag * randr * p3[2];
+        }
+#endif
+        // scale forces to appropriate units
+
+        fx = vxmu2f * fx;
+        fy = vxmu2f * fy;
+        fz = vxmu2f * fz;
+	
+        // sum to total force
+
+        f[i][0] -= fx;
+        f[i][1] -= fy;
+        f[i][2] -= fz;
+
+        if (newton_pair || j < nlocal) {
+          //randr = random->uniform()-0.5;
+          //fx = Fbmag*randr*delx/r;
+          //fy = Fbmag*randr*dely/r;
+          //fz = Fbmag*randr*delz/r;
+
+          f[j][0] += fx;
+          f[j][1] += fy;
+          f[j][2] += fz;
+        }
+
+        // torque due to the Brownian Force
+
+        if (flaglog) {
+
+          // location of the point of closest approach on I from its center
+
+          xl[0] = -delx / r * radi;
+          xl[1] = -dely / r * radi;
+          xl[2] = -delz / r * radi;
+
+          // torque = xl_cross_F
+
+          tx = xl[1] * fz - xl[2] * fy;
+          ty = xl[2] * fx - xl[0] * fz;
+          tz = xl[0] * fy - xl[1] * fx;
+
+          // torque is same on both particles
+
+          torque[i][0] -= tx;
+          torque[i][1] -= ty;
+          torque[i][2] -= tz;
+
+          if (newton_pair || j < nlocal) {
+            torque[j][0] -= tx;
+            torque[j][1] -= ty;
+            torque[j][2] -= tz;
+          }
+
+          // torque due to a_pu
+
+          Fbmag = prethermostat * sqrt(a_pu);
+
+          // force in each direction
+
+#ifdef _NO_RANDOM
+	  randr = 0.5;
+#else
+          randr = random->uniform() - 0.5;
+#endif
+          tx = Fbmag * randr * p2[0];
+          ty = Fbmag * randr * p2[1];
+          tz = Fbmag * randr * p2[2];
+
+#ifndef _NO_RANDOM
+          randr = random->uniform() - 0.5;
+#endif
+          tx += Fbmag * randr * p3[0];
+          ty += Fbmag * randr * p3[1];
+          tz += Fbmag * randr * p3[2];
+
+          // torque has opposite sign on two particles
+
+          torque[i][0] -= tx;
+          torque[i][1] -= ty;
+          torque[i][2] -= tz;
+
+          if (newton_pair || j < nlocal) {
+            torque[j][0] += tx;
+            torque[j][1] += ty;
+            torque[j][2] += tz;
+          }
+        }
+
+	if (evflag)
+	  ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, -fx, -fy, -fz, delx, dely, delz);
+      }
+    }
+#endif
+  }
+  
+  printf("ii= %i  i= %i  f(after)= %f %f %f\n",0,ilist[0],f[ilist[0]][0],f[ilist[0]][1],f[ilist[0]][2]);
+  printf("i= %i  vatom= %f %f %f %f %f %f\n",0,vatom[0][0],vatom[0][1],vatom[0][2],vatom[0][3],vatom[0][4],vatom[0][5]);
+    
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairBrownian::allocate()
+{
+  allocated = 1;
+  int np1 = atom->ntypes + 1;
+
+  memory->create(setflag, np1, np1, "pair:setflag");
+  for (int i = 1; i < np1; i++)
+    for (int j = i; j < np1; j++) setflag[i][j] = 0;
+
+  memory->create(cutsq, np1, np1, "pair:cutsq");
+
+  memory->create(cut, np1, np1, "pair:cut");
+  memory->create(cut_inner, np1, np1, "pair:cut_inner");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairBrownian::settings(int narg, char **arg)
+{
+  if (narg != 7 && narg != 9) error->all(FLERR, "Illegal pair_style command");
+
+  mu = utils::numeric(FLERR, arg[0], false, lmp);
+  flaglog = utils::inumeric(FLERR, arg[1], false, lmp);
+  flagfld = utils::inumeric(FLERR, arg[2], false, lmp);
+  cut_inner_global = utils::numeric(FLERR, arg[3], false, lmp);
+  cut_global = utils::numeric(FLERR, arg[4], false, lmp);
+  t_target = utils::numeric(FLERR, arg[5], false, lmp);
+  seed = utils::inumeric(FLERR, arg[6], false, lmp);
+
+  flagHI = flagVF = 1;
+  if (narg == 9) {
+    flagHI = utils::inumeric(FLERR, arg[7], false, lmp);
+    flagVF = utils::inumeric(FLERR, arg[8], false, lmp);
+  }
+
+  if (flaglog == 1 && flagHI == 0) {
+    error->warning(FLERR,
+                   "Cannot include log terms without 1/r terms; "
+                   "setting flagHI to 1");
+    flagHI = 1;
+  }
+
+  // initialize Marsaglia RNG with processor-unique seed
+
+  delete random;
+  random = new RanMars(lmp, seed + comm->me);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    for (int i = 1; i <= atom->ntypes; i++)
+      for (int j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) {
+          cut_inner[i][j] = cut_inner_global;
+          cut[i][j] = cut_global;
+        }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairBrownian::coeff(int narg, char **arg)
+{
+  if (narg != 2 && narg != 4) error->all(FLERR, "Incorrect args for pair coefficients");
+
+  if (!allocated) allocate();
+
+  int ilo, ihi, jlo, jhi;
+  utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
+  utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
+
+  double cut_inner_one = cut_inner_global;
+  double cut_one = cut_global;
+
+  if (narg == 4) {
+    cut_inner_one = utils::numeric(FLERR, arg[2], false, lmp);
+    cut_one = utils::numeric(FLERR, arg[3], false, lmp);
+  }
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++)
+    for (int j = MAX(jlo, i); j <= jhi; j++) {
+      cut_inner[i][j] = cut_inner_one;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+
+  if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairBrownian::init_style()
+{
+  printf("Inside PairBrownian::init_style()\n");
+  
+  if (!atom->sphere_flag) error->all(FLERR, "Pair brownian requires atom style sphere");
+
+  // if newton off, forces between atoms ij will be double computed
+  // using different random numbers
+
+  if (force->newton_pair == 0 && comm->me == 0)
+    error->warning(FLERR, "Pair brownian needs newton pair on for momentum conservation");
+
+  neighbor->add_request(this);
+
+  // ensure all particles are finite-size
+  // for pair hybrid, should limit test to types using the pair style
+
+  double *radius = atom->radius;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (radius[i] == 0.0) error->one(FLERR, "Pair brownian requires extended particles");
+
+  // require monodisperse system with same radii for all types
+
+  double radtype;
+  for (int i = 1; i <= atom->ntypes; i++) {
+    if (!atom->radius_consistency(i, radtype))
+      error->all(FLERR, "Pair brownian requires monodisperse particles");
+    if (i > 1 && radtype != rad) error->all(FLERR, "Pair brownian requires monodisperse particles");
+    rad = radtype;
+  }
+
+  // set the isotropic constants that depend on the volume fraction
+  // vol_T = total volume
+  // check for fix deform, if exists it must use "remap v"
+  // If box will change volume, set appropriate flag so that volume
+  // and v.f. corrections are re-calculated at every step.
+  //
+  // If available volume is different from box volume
+  // due to walls, set volume appropriately; if walls will
+  // move, set appropriate flag so that volume and v.f. corrections
+  // are re-calculated at every step.
+
+  flagdeform = flagwall = 0;
+  for (int i = 0; i < modify->nfix; i++) {
+    printf("  i= %i  fix->style= %s\n",i,modify->fix[i]->style);
+    if (strcmp(modify->fix[i]->style, "deform") == 0) flagdeform = 1;
+    else if (strcmp(modify->fix[i]->style, "deform/kk") == 0) flagdeform = 1; // cleaner way to do this?? what about flagwall?
+    else if (strstr(modify->fix[i]->style, "wall") != nullptr) {
+      if (flagwall) error->all(FLERR, "Cannot use multiple fix wall commands with pair brownian");
+      flagwall = 1;    // Walls exist
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
+      if (wallfix->xflag) flagwall = 2;    // Moving walls exist
+    }
+  }
+
+  // set the isotropic constants depending on the volume fraction
+  // vol_T = total volumeshearing = flagdeform = flagwall = 0;
+
+  double vol_T, wallcoord;
+  if (!flagwall)
+    vol_T = domain->xprd * domain->yprd * domain->zprd;
+  else {
+    double wallhi[3], walllo[3];
+    for (int j = 0; j < 3; j++) {
+      wallhi[j] = domain->prd[j];
+      walllo[j] = 0;
+    }
+    for (int m = 0; m < wallfix->nwall; m++) {
+      int dim = wallfix->wallwhich[m] / 2;
+      int side = wallfix->wallwhich[m] % 2;
+      if (wallfix->xstyle[m] == VARIABLE) {
+        wallfix->xindex[m] = input->variable->find(wallfix->xstr[m]);
+        // Since fix->wall->init happens after pair->init_style
+        wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
+      }
+
+      else
+        wallcoord = wallfix->coord0[m];
+
+      if (side == 0)
+        walllo[dim] = wallcoord;
+      else
+        wallhi[dim] = wallcoord;
+    }
+    vol_T = (wallhi[0] - walllo[0]) * (wallhi[1] - walllo[1]) * (wallhi[2] - walllo[2]);
+  }
+
+  // vol_P = volume of particles, assuming mono-dispersity
+  // vol_f = volume fraction
+
+  vol_P = atom->natoms * (4.0 / 3.0) * MY_PI * cube(rad);
+
+  double vol_f = vol_P / vol_T;
+
+  // set isotropic constants
+  if (!flagVF) vol_f = 0;
+
+  if (flaglog == 0) {
+    R0 = 6 * MY_PI * mu * rad * (1.0 + 2.16 * vol_f);
+    RT0 = 8 * MY_PI * mu * cube(rad);    // not actually needed
+  } else {
+    R0 = 6 * MY_PI * mu * rad * (1.0 + 2.725 * vol_f - 6.583 * vol_f * vol_f);
+    RT0 = 8 * MY_PI * mu * cube(rad) * (1.0 + 0.749 * vol_f - 2.469 * vol_f * vol_f);
+  }
+  
+  printf("PairBrownian::init_style()  flagdeform= %i  flagwall= %i  flaglog= %i  R0= %f  RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairBrownian::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    cut_inner[i][j] = mix_distance(cut_inner[i][i], cut_inner[j][j]);
+    cut[i][j] = mix_distance(cut[i][i], cut[j][j]);
+  }
+
+  cut_inner[j][i] = cut_inner[i][j];
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBrownian::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i, j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j], sizeof(int), 1, fp);
+      if (setflag[i][j]) {
+        fwrite(&cut_inner[i][j], sizeof(double), 1, fp);
+        fwrite(&cut[i][j], sizeof(double), 1, fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBrownian::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i, j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
+      MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          utils::sfread(FLERR, &cut_inner[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
+        }
+        MPI_Bcast(&cut_inner[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBrownian::write_restart_settings(FILE *fp)
+{
+  fwrite(&mu, sizeof(double), 1, fp);
+  fwrite(&flaglog, sizeof(int), 1, fp);
+  fwrite(&flagfld, sizeof(int), 1, fp);
+  fwrite(&cut_inner_global, sizeof(double), 1, fp);
+  fwrite(&cut_global, sizeof(double), 1, fp);
+  fwrite(&t_target, sizeof(double), 1, fp);
+  fwrite(&seed, sizeof(int), 1, fp);
+  fwrite(&offset_flag, sizeof(int), 1, fp);
+  fwrite(&mix_flag, sizeof(int), 1, fp);
+  fwrite(&flagHI, sizeof(int), 1, fp);
+  fwrite(&flagVF, sizeof(int), 1, fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBrownian::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    utils::sfread(FLERR, &mu, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &flaglog, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &flagfld, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &cut_inner_global, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &t_target, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &seed, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &flagHI, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &flagVF, sizeof(int), 1, fp, nullptr, error);
+  }
+  MPI_Bcast(&mu, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&flaglog, 1, MPI_INT, 0, world);
+  MPI_Bcast(&flagfld, 1, MPI_INT, 0, world);
+  MPI_Bcast(&cut_inner_global, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&t_target, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&seed, 1, MPI_INT, 0, world);
+  MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world);
+  MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
+  MPI_Bcast(&flagHI, 1, MPI_INT, 0, world);
+  MPI_Bcast(&flagVF, 1, MPI_INT, 0, world);
+
+  // additional setup based on restart parameters
+
+  delete random;
+  random = new RanMars(lmp, seed + comm->me);
+}
+
+/* ----------------------------------------------------------------------*/
+
+void PairBrownian::set_3_orthogonal_vectors(double p1[3], double p2[3], double p3[3])
+{
+  double norm;
+  int ix, iy, iz;
+
+  // find the index of maximum magnitude and store it in iz
+
+  if (fabs(p1[0]) > fabs(p1[1])) {
+    iz = 0;
+    ix = 1;
+    iy = 2;
+  } else {
+    iz = 1;
+    ix = 2;
+    iy = 0;
+  }
+
+  if (iz == 0) {
+    if (fabs(p1[0]) < fabs(p1[2])) {
+      iz = 2;
+      ix = 0;
+      iy = 1;
+    }
+  } else {
+    if (fabs(p1[1]) < fabs(p1[2])) {
+      iz = 2;
+      ix = 0;
+      iy = 1;
+    }
+  }
+
+  // set p2 arbitrarily such that it's orthogonal to p1
+
+  p2[ix] = 1.0;
+  p2[iy] = 1.0;
+  p2[iz] = -(p1[ix] * p2[ix] + p1[iy] * p2[iy]) / p1[iz];
+
+  // normalize p2
+
+  norm = sqrt(p2[0] * p2[0] + p2[1] * p2[1] + p2[2] * p2[2]);
+
+  p2[0] = p2[0] / norm;
+  p2[1] = p2[1] / norm;
+  p2[2] = p2[2] / norm;
+
+  // Set p3 by taking the cross product p3=p2xp1
+
+  p3[0] = p1[1] * p2[2] - p1[2] * p2[1];
+  p3[1] = p1[2] * p2[0] - p1[0] * p2[2];
+  p3[2] = p1[0] * p2[1] - p1[1] * p2[0];
+}
diff --git a/src/USER-SUMAN/pair_brownian.h b/src/USER-SUMAN/pair_brownian.h
new file mode 100644
index 0000000000..8087328fce
--- /dev/null
+++ b/src/USER-SUMAN/pair_brownian.h
@@ -0,0 +1,64 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(brownian,PairBrownian);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_BROWNIAN_H
+#define LMP_PAIR_BROWNIAN_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairBrownian : public Pair {
+ public:
+  PairBrownian(class LAMMPS *);
+  ~PairBrownian() override;
+  void compute(int, int) override;
+  void settings(int, char **) override;
+  void coeff(int, char **) override;
+  double init_one(int, int) override;
+  void init_style() override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_restart_settings(FILE *) override;
+  void read_restart_settings(FILE *) override;
+
+ protected:
+  double cut_inner_global, cut_global;
+  double t_target, mu;
+  int flaglog, flagfld;
+  int flagHI, flagVF;
+  int flagdeform, flagwall;
+  double vol_P;
+  double rad;
+  class FixWall *wallfix;
+
+  int seed;
+  double **cut_inner, **cut;
+  double R0, RT0;
+
+  class RanMars *random;
+
+  void set_3_orthogonal_vectors(double *, double *, double *);
+  virtual void allocate();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/USER-SUMAN/pair_brownian_kokkos.cpp b/src/USER-SUMAN/pair_brownian_kokkos.cpp
new file mode 100644
index 0000000000..1aeb80bf21
--- /dev/null
+++ b/src/USER-SUMAN/pair_brownian_kokkos.cpp
@@ -0,0 +1,727 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_brownian_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "fix.h"
+#include "fix_wall.h"
+#include "force.h"
+#include "input.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "math_special_kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecialKokkos;
+
+// same as fix_wall.cpp
+
+enum { EDGE, CONSTANT, VARIABLE };
+
+#define _NO_RANDOM
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBrownianKokkos<DeviceType>::PairBrownianKokkos(LAMMPS *lmp) : PairBrownian(lmp),
+								  rand_pool(seed + comm->me)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TORQUE_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | RADIUS_MASK;
+  datamask_modify = F_MASK | TORQUE_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairBrownianKokkos<DeviceType>::~PairBrownianKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    //    eatom = nullptr;
+    //    vatom = nullptr;
+    
+    memoryKK->destroy_kokkos(k_cut_inner,cut_inner);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBrownianKokkos<DeviceType>::init_style()
+{
+  PairBrownian::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  //if (neighflag == FULL) request->enable_full();
+  if (neighflag == FULL)
+    error->all(FLERR,"Must use half neighbor list with brownian/kk");
+
+  printf("PairBrownianKokkos::init_style()  flagdeform= %i  flagwall= %i  flaglog= %i  R0= %f  RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0);  
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBrownianKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  PairBrownian::coeff(narg,arg);
+}
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  printf("Inside compute()\n");
+  
+  copymode = 1;
+  
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // This section of code adjusts R0/RT0/RS0 if necessary due to changes
+  // in the volume fraction as a result of fix deform or moving walls
+
+  printf("PairBrownianKokkos::compute() flagVF= %i  flagdeform= %i  flagwall= %i  flaglog= %i\n",flagVF,flagdeform,flagwall,flaglog);
+  
+  double dims[3], wallcoord;
+  if (flagVF)                             // Flag for volume fraction corrections
+    if (flagdeform || flagwall == 2) {    // Possible changes in volume fraction
+      if (flagdeform && !flagwall)
+        for (int j = 0; j < 3; j++) dims[j] = domain->prd[j];
+      else if (flagwall == 2 || (flagdeform && flagwall == 1)) {
+        double wallhi[3], walllo[3];
+        for (int j = 0; j < 3; j++) {
+          wallhi[j] = domain->prd[j];
+          walllo[j] = 0;
+        }
+        for (int m = 0; m < wallfix->nwall; m++) {
+          int dim = wallfix->wallwhich[m] / 2;
+          int side = wallfix->wallwhich[m] % 2;
+          if (wallfix->xstyle[m] == VARIABLE) {
+            wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
+          } else
+            wallcoord = wallfix->coord0[m];
+          if (side == 0)
+            walllo[dim] = wallcoord;
+          else
+            wallhi[dim] = wallcoord;
+        }
+        for (int j = 0; j < 3; j++) dims[j] = wallhi[j] - walllo[j];
+      }
+      double vol_T = dims[0] * dims[1] * dims[2];
+      double vol_f = vol_P / vol_T;
+      if (flaglog == 0) {
+        R0 = 6 * MY_PI * mu * rad * (1.0 + 2.16 * vol_f);
+        RT0 = 8 * MY_PI * mu * cube(rad);
+        //RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.33*vol_f + 2.80*vol_f*vol_f);
+      } else {
+        R0 = 6 * MY_PI * mu * rad * (1.0 + 2.725 * vol_f - 6.583 * vol_f * vol_f);
+        RT0 = 8 * MY_PI * mu * cube(rad) * (1.0 + 0.749 * vol_f - 2.469 * vol_f * vol_f);
+        //RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.64*vol_f - 6.95*vol_f*vol_f);
+      }
+    }
+
+  // scale factor for Brownian moments
+
+  prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
+  prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
+  
+  printf("PairBrownianKokkos::compute()  prethermostat= %f  R0= %f  RT0= %f\n",prethermostat, R0, RT0);
+  
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK | TORQUE_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  torque = atomKK->k_torque.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  radius = atomKK->k_radius.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  vxmu2f = force->vxmu2f;
+
+  // loop over neighbors of my atoms
+
+  int inum = list->inum;
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  EV_FLOAT ev;
+
+  printf(" -- starting parallel_for()  neighflag= %i  HALF= %i  newton_pair= %i  vflag_atom= %i  flagfld= %i  vflag_global= %i\n",
+	 neighflag, HALF, force->newton_pair, vflag_atom, flagfld, vflag_global);
+  if (neighflag == HALF) {
+    if (force->newton_pair) {
+      if (vflag_atom) {
+        if (flagfld) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,2,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,2,0>>(0,inum),*this);
+        }
+      } else if (vflag_global) {
+        if (flagfld) {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,1>>(0,inum),*this, ev);
+        } else {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,0>>(0,inum),*this, ev);
+        }
+      } else {
+        if (flagfld) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,0>>(0,inum),*this);
+        }
+      }
+    } else {
+      if (vflag_atom) {
+        if (flagfld) {
+	  printf("Step 0\n");
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,2,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,2,0>>(0,inum),*this);
+        }
+      } else if (vflag_global) {
+        if (flagfld) {
+	  printf(" -- Step N\n");
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,1>>(0,inum),*this, ev);
+        } else {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,0>>(0,inum),*this, ev);
+        }
+      } else {
+        if (flagfld) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,0>>(0,inum),*this);
+        }
+      }
+    }
+  } else { // HALFTHREAD
+    if (force->newton_pair) {
+      if (vflag_atom) {
+        if (flagfld) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,2,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,2,0>>(0,inum),*this);
+        }
+      } else if (vflag_global) {
+        if (flagfld) {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,1>>(0,inum),*this, ev);
+        } else {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,0>>(0,inum),*this, ev);
+        }
+      } else {
+        if (flagfld) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,0>>(0,inum),*this);
+        }
+      }
+    } else {
+      if (vflag_atom) {
+        if (flagfld) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,2,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,2,0>>(0,inum),*this);
+        }
+      } else if (vflag_global) {
+        if (flagfld) {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,1>>(0,inum),*this, ev);
+        } else {
+          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,0>>(0,inum),*this, ev);
+        }
+      } else {
+        if (flagfld) {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,1>>(0,inum),*this);
+        } else {
+          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,0>>(0,inum),*this);
+        }
+      }
+    }
+  }
+  printf(" -- finished\n");
+  
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+  
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+  
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+  
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+  
+  printf("i= %i  vatom= %f %f %f %f %f %f\n",0,vatom[0][0],vatom[0][1],vatom[0][2],vatom[0][3],vatom[0][4],vatom[0][5]);
+  
+  copymode = 0;
+  
+  printf("Leaving compute()\n");
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+KOKKOS_INLINE_FUNCTION
+void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const {
+
+  //  printf("Inside TagPairBrownianCompute<>()  ii= %i\n",ii);
+  
+  // The f and torque arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
+
+  rand_type rand_gen = rand_pool.get_state();
+  
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const int itype = type[i];
+  const LMP_FLOAT radi = radius[i];
+  const int jnum = d_numneigh[i];
+
+  LMP_FLOAT a_sq, a_sh, a_pu;
+  LMP_FLOAT xl[3], p1[3], p2[3], p3[3];
+  
+  F_FLOAT fx_i = 0.0;
+  F_FLOAT fy_i = 0.0;
+  F_FLOAT fz_i = 0.0;
+
+  F_FLOAT torquex_i = 0.0;
+  F_FLOAT torquey_i = 0.0;
+  F_FLOAT torquez_i = 0.0;
+  
+#if 1
+#ifdef _NO_RANDOM
+  if (FLAGFLD) {
+    fx_i = prethermostat * sqrt(R0) * 0.5;
+    fy_i = prethermostat * sqrt(R0) * 0.5;
+    fz_i = prethermostat * sqrt(R0) * 0.5;
+    if (flaglog) {
+      torquex_i = prethermostat * sqrt(RT0) * 0.5;
+      torquey_i = prethermostat * sqrt(RT0) * 0.5;
+      torquez_i = prethermostat * sqrt(RT0) * 0.5;
+    }
+  }
+#else
+  if (FLAGFLD) {
+    fx_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
+    fy_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
+    fz_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
+    if (flaglog) {
+      torquex_i = prethermostat * sqrt(RT0) * (rand_gen.drand() - 0.5);
+      torquey_i = prethermostat * sqrt(RT0) * (rand_gen.drand() - 0.5);
+      torquez_i = prethermostat * sqrt(RT0) * (rand_gen.drand() - 0.5);
+    }
+  }
+#endif
+#endif
+
+#if 1
+  if (flagHI) {
+    
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = d_neighbors(i,jj);
+      j &= NEIGHMASK;
+      
+      const X_FLOAT delx = xtmp - x(j,0);
+      const X_FLOAT dely = ytmp - x(j,1);
+      const X_FLOAT delz = ztmp - x(j,2);
+      const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+      const int jtype = type[j];
+      
+      if(rsq < d_cutsq(itype,jtype)) {
+	
+  	const LMP_FLOAT r = sqrt(rsq);
+	
+   	// scalar resistances a_sq and a_sh
+	
+   	LMP_FLOAT h_sep = r - 2.0 * radi;
+	
+   	// if less than minimum gap, use minimum gap instead
+	
+	if (r < d_cut_inner(itype,jtype)) h_sep = d_cut_inner(itype,jtype) - 2.0 * radi;
+	
+	// scale h_sep by radi
+	
+	h_sep = h_sep / radi;
+	
+	if (flaglog) {
+	  a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep + 9.0 / 40.0 * log(1.0 / h_sep));
+	  a_sh = 6.0 * MY_PI * mu * radi * (1.0 / 6.0 * log(1.0 / h_sep));
+	  a_pu = 8.0 * MY_PI * mu * cube(radi) * (3.0 / 160.0 * log(1.0 / h_sep));
+	} else
+	  a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep);
+	
+	// generate the Pairwise Brownian Force: a_sq
+	
+   	LMP_FLOAT Fbmag = prethermostat * sqrt(a_sq);
+	
+	// generate a random number
+
+#ifdef _NO_RANDOM
+	LMP_FLOAT randr = 0.5;
+#else
+   	LMP_FLOAT randr = rand_gen.drand() - 0.5;
+#endif
+	
+	// contribution due to Brownian motion
+	
+	F_FLOAT fx = Fbmag * randr * delx / r;
+	F_FLOAT fy = Fbmag * randr * dely / r;
+	F_FLOAT fz = Fbmag * randr * delz / r;
+  	
+	// add terms due to a_sh
+#if 1
+	if (flaglog) {
+  	  
+	  // generate two orthogonal vectors to the line of centers
+	  
+	  p1[0] = delx / r;
+	  p1[1] = dely / r;
+	  p1[2] = delz / r;
+	  set_3_orthogonal_vectors(p1, p2, p3);
+  	  
+	  // magnitude
+	  
+	  Fbmag = prethermostat * sqrt(a_sh);
+	  
+	  // force in each of the two directions
+
+#ifdef _NO_RANDOM
+	  randr = 0.5;
+#else
+	  randr = rand_gen.drand() - 0.5;
+#endif
+	  fx += Fbmag * randr * p2[0];
+	  fy += Fbmag * randr * p2[1];
+	  fz += Fbmag * randr * p2[2];
+
+#ifndef _NO_RANDOM
+	  randr = rand_gen.drand() - 0.5;
+#endif
+	  fx += Fbmag * randr * p3[0];
+	  fy += Fbmag * randr * p3[1];
+	  fz += Fbmag * randr * p3[2];
+   	}
+#endif
+	// scale forces to appropriate units
+
+	fx = vxmu2f * fx;
+	fy = vxmu2f * fy;
+	fz = vxmu2f * fz;
+  	
+	// sum to total force
+  	
+   	fx_i -= fx;
+   	fy_i -= fy;
+   	fz_i -= fz;
+  	
+   	if (NEWTON_PAIR || j < nlocal) {
+   	  a_f(j,0) += fx;
+   	  a_f(j,1) += fy;
+   	  a_f(j,2) += fz;
+   	}
+
+	// torque due to the Brownian Force
+
+	if (flaglog) {
+	  
+	  // location of the point of closest approach on I from its center
+	  
+	  xl[0] = -delx / r * radi;
+	  xl[1] = -dely / r * radi;
+	  xl[2] = -delz / r * radi;
+	  
+	  // torque = xl_cross_F
+	  
+	  F_FLOAT tx = xl[1] * fz - xl[2] * fy;
+	  F_FLOAT ty = xl[2] * fx - xl[0] * fz;
+	  F_FLOAT tz = xl[0] * fy - xl[1] * fx;
+	  
+	  // torque is same on both particles
+	  
+	  torquex_i -= tx;
+	  torquey_i -= ty;
+	  torquez_i -= tz;
+	  
+	  if (NEWTON_PAIR || j < nlocal) {
+	    a_torque(j,0) -= tx;
+	    a_torque(j,1) -= ty;
+	    a_torque(j,2) -= tz;
+	  }
+	  
+	  // torque due to a_pu
+	  
+	  Fbmag = prethermostat * sqrt(a_pu);
+	  
+	  // force in each direction
+
+#ifdef _NO_RANDOM
+	  randr = 0.5;
+#else
+	  randr = rand_gen.drand() - 0.5;
+#endif
+	  tx = Fbmag * randr * p2[0];
+	  ty = Fbmag * randr * p2[1];
+	  tz = Fbmag * randr * p2[2];
+
+#ifndef _NO_RANDOM
+	  randr = rand_gen.drand() - 0.5;
+#endif
+	  tx += Fbmag * randr * p3[0];
+	  ty += Fbmag * randr * p3[1];
+	  tz += Fbmag * randr * p3[2];
+	  
+	  // torque has opposite sign on two particles
+	  
+	  torquex_i -= tx;
+	  torquey_i -= ty;
+	  torquez_i -= tz;
+	  
+	  if (NEWTON_PAIR || j < nlocal) {
+	    a_torque(j,0) += tx;
+	    a_torque(j,1) += ty;
+	    a_torque(j,2) += tz;
+	  }
+	}
+	
+   	if (EVFLAG == 2)
+	  ev_tally_xyz_atom<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
+	if (EVFLAG == 1)
+	  ev_tally_xyz<NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
+      }
+    }
+    
+  } // if(flagHI)
+#endif
+  
+  rand_pool.free_state(rand_gen);
+  
+  if(ii == 0) printf("ii= %i  i= %i  f(before)= %f %f %f  df= %f %f %f\n",ii,i,a_f(i,0),a_f(i,1),a_f(i,2),fx_i,fy_i,fz_i);
+    
+  a_f(i,0) += fx_i;
+  a_f(i,1) += fy_i;
+  a_f(i,2) += fz_i;
+  a_torque(i,0) += torquex_i;
+  a_torque(i,1) += torquey_i;
+  a_torque(i,2) += torquez_i;
+
+  if(ii == 0) printf("ii= %i  i= %i  f(after)= %f %f %f\n",ii,i,a_f(i,0),a_f(i,1),a_f(i,2));
+  
+  //  printf(" -- leaving %i\n",ii);
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+KOKKOS_INLINE_FUNCTION
+void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>(), ii, ev);
+}
+
+template<class DeviceType>
+template<int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairBrownianKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, int j,
+                                                          F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
+                                                          X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
+{
+  F_FLOAT v[6];
+
+  v[0] = delx*fx;
+  v[1] = dely*fy;
+  v[2] = delz*fz;
+  v[3] = delx*fy;
+  v[4] = delx*fz;
+  v[5] = dely*fz;
+
+  if (NEWTON_PAIR) {
+    ev.v[0] += v[0];
+    ev.v[1] += v[1];
+    ev.v[2] += v[2];
+    ev.v[3] += v[3];
+    ev.v[4] += v[4];
+    ev.v[5] += v[5];
+  } else {
+    if (i < nlocal) {
+      ev.v[0] += 0.5*v[0];
+      ev.v[1] += 0.5*v[1];
+      ev.v[2] += 0.5*v[2];
+      ev.v[3] += 0.5*v[3];
+      ev.v[4] += 0.5*v[4];
+      ev.v[5] += 0.5*v[5];
+    }
+    if (j < nlocal) {
+      ev.v[0] += 0.5*v[0];
+      ev.v[1] += 0.5*v[1];
+      ev.v[2] += 0.5*v[2];
+      ev.v[3] += 0.5*v[3];
+      ev.v[4] += 0.5*v[4];
+      ev.v[5] += 0.5*v[5];
+    }
+  }
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairBrownianKokkos<DeviceType>::ev_tally_xyz_atom(EV_FLOAT & /*ev*/, int i, int j,
+                                                               F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
+                                                               X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
+{
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
+
+  F_FLOAT v[6];
+
+  v[0] = delx*fx;
+  v[1] = dely*fy;
+  v[2] = delz*fz;
+  v[3] = delx*fy;
+  v[4] = delx*fz;
+  v[5] = dely*fz;
+
+  if (NEWTON_PAIR || i < nlocal) {
+    v_vatom(i,0) += 0.5*v[0];
+    v_vatom(i,1) += 0.5*v[1];
+    v_vatom(i,2) += 0.5*v[2];
+    v_vatom(i,3) += 0.5*v[3];
+    v_vatom(i,4) += 0.5*v[4];
+    v_vatom(i,5) += 0.5*v[5];
+  }
+  if (NEWTON_PAIR || j < nlocal) {
+    v_vatom(j,0) += 0.5*v[0];
+    v_vatom(j,1) += 0.5*v[1];
+    v_vatom(j,2) += 0.5*v[2];
+    v_vatom(j,3) += 0.5*v[3];
+    v_vatom(j,4) += 0.5*v[4];
+    v_vatom(j,5) += 0.5*v[5];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBrownianKokkos<DeviceType>::allocate()
+{
+  PairBrownian::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  //  memory->destroy(cut);
+  memory->destroy(cut_inner);
+  
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  
+  //  memoryKK->create_kokkos(k_cut,cut,n+1,n+1,"pair:cut");
+  memoryKK->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
+  //  d_cut = k_cut.template view<DeviceType>();
+  d_cut_inner = k_cut_inner.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBrownianKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg != 7 && narg != 9) error->all(FLERR, "Illegal pair_style command");
+
+  PairBrownian::settings(narg,arg);
+}
+
+namespace LAMMPS_NS {
+template class PairBrownianKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairBrownianKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/USER-SUMAN/pair_brownian_kokkos.h b/src/USER-SUMAN/pair_brownian_kokkos.h
new file mode 100644
index 0000000000..ae7632f40f
--- /dev/null
+++ b/src/USER-SUMAN/pair_brownian_kokkos.h
@@ -0,0 +1,165 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(brownian/kk,PairBrownianKokkos<LMPDeviceType>);
+PairStyle(brownian/kk/device,PairBrownianKokkos<LMPDeviceType>);
+PairStyle(brownian/kk/host,PairBrownianKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_BROWNIAN_KOKKOS_H
+#define LMP_PAIR_BROWNIAN_KOKKOS_H
+
+#include "pair_brownian.h"
+#include "pair_kokkos.h"
+#include "kokkos_type.h"
+#include "kokkos_base.h"
+#include "Kokkos_Random.hpp"
+#include "comm_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+struct TagPairBrownianCompute {};
+  
+template<class DeviceType>
+class PairBrownianKokkos : public PairBrownian, public KokkosBase {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+  
+  PairBrownianKokkos(class LAMMPS *);
+  ~PairBrownianKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void settings(int, char **) override;
+  void init_style() override;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int, EV_FLOAT &ev) const;
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int) const;
+
+  template<int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally_xyz(EV_FLOAT &ev, int i, int j,
+                    F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
+                    X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally_xyz_atom(EV_FLOAT &ev, int i, int j,
+                         F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
+                         X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
+
+ protected:
+  typename AT::t_x_array_randomread x;
+  typename AT::t_x_array c_x;
+  typename AT::t_f_array f;
+  typename AT::t_f_array torque;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_float_1d_randomread radius;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom; 
+  typename AT::t_virial_array d_vatom;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+  
+  int newton_pair;
+  double special_lj[4];
+
+  typename AT::tdual_ffloat_2d k_cutsq;
+  typename AT::t_ffloat_2d d_cutsq;
+  typename AT::tdual_ffloat_2d k_cut_inner;
+  typename AT::t_ffloat_2d d_cut_inner;
+  
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+  LMP_FLOAT vxmu2f;
+
+  LMP_FLOAT prethermostat;
+
+  void allocate() override;
+
+  KOKKOS_INLINE_FUNCTION
+  void set_3_orthogonal_vectors(const double p1[3], double * const p2, double * const p3) const {
+    double norm;
+    int ix, iy, iz;
+    
+    // find the index of maximum magnitude and store it in iz
+    
+    if (fabs(p1[0]) > fabs(p1[1])) {
+      iz = 0;
+      ix = 1;
+      iy = 2;
+    } else {
+      iz = 1;
+      ix = 2;
+      iy = 0;
+    }
+    
+    if (iz == 0) {
+      if (fabs(p1[0]) < fabs(p1[2])) {
+	iz = 2;
+	ix = 0;
+	iy = 1;
+      }
+    } else {
+      if (fabs(p1[1]) < fabs(p1[2])) {
+	iz = 2;
+	ix = 0;
+	iy = 1;
+      }
+    }
+    
+    // set p2 arbitrarily such that it's orthogonal to p1
+    
+    p2[ix] = 1.0;
+    p2[iy] = 1.0;
+    p2[iz] = -(p1[ix] * p2[ix] + p1[iy] * p2[iy]) / p1[iz];
+    
+    // normalize p2
+    
+    norm = sqrt(p2[0] * p2[0] + p2[1] * p2[1] + p2[2] * p2[2]);
+    
+    p2[0] = p2[0] / norm;
+    p2[1] = p2[1] / norm;
+    p2[2] = p2[2] / norm;
+    
+    // Set p3 by taking the cross product p3=p2xp1
+    
+    p3[0] = p1[1] * p2[2] - p1[2] * p2[1];
+    p3[1] = p1[2] * p2[0] - p1[0] * p2[2];
+    p3[2] = p1[0] * p2[1] - p1[1] * p2[0];
+  };
+  
+  friend void pair_virial_fdotr_compute<PairBrownianKokkos>(PairBrownianKokkos*);
+
+  Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
+  typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/USER-SUMAN/pair_lubricate_Simple.cpp b/src/USER-SUMAN/pair_lubricate_Simple.cpp
new file mode 100644
index 0000000000..8eb7887bf2
--- /dev/null
+++ b/src/USER-SUMAN/pair_lubricate_Simple.cpp
@@ -0,0 +1,398 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+http://lammps.sandia.gov, Sandia National Laboratories
+Steve Plimpton, sjplimp@sandia.gov
+
+Copyright (2003) Sandia Corporation.  Under the terms of Contract
+DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+certain rights in this software.  This software is distributed under
+the GNU General Public License.
+
+See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Randy Schunk (SNL)
+   Amit Kumar and Michael Bybee (UIUC)
+   Dave Heine (Corning), polydispersity
+   ------------------------------------------------------------------------- */
+/* Modified by Ranga on 27/05/2017 from the GRM formulation
+   given by Kim and Karilla, Microhydrodynamics  */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_lubricate_Simple.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#if 0
+#include "neigh_request.h"
+#endif
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "fix_deform.h"
+#include "memory.h"
+#include "random_mars.h"
+#include "fix_wall.h"
+#include "input.h"
+#include "variable.h"
+#include "math_const.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+// same as fix_deform.cpp
+
+enum{NO_REMAP,X_REMAP,V_REMAP};
+
+
+// same as fix_wall.cpp
+
+enum{EDGE,CONSTANT,VARIABLE};
+
+/* ---------------------------------------------------------------------- */
+
+PairLubricateSimple::PairLubricateSimple(LAMMPS *lmp) : PairLubricate(lmp)
+{
+	no_virial_fdotr_compute = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLubricateSimple::compute(int eflag, int vflag)
+{
+	int i,j,ii,jj,inum,jnum,itype,jtype;
+	double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
+	double rsq,r,h_sep,beta0,beta1,radi,radj;
+	double vr1,vr2,vr3,vnnr,vn1,vn2,vn3;
+	double vt1,vt2,vt3;
+	int *ilist,*jlist,*numneigh,**firstneigh;
+	double lamda[3],vstream[3];
+
+	double vxmu2f = force->vxmu2f;
+
+	if (eflag || vflag) ev_setup(eflag,vflag);
+	else evflag = vflag_fdotr = 0;
+
+	double **x = atom->x;
+	double **v = atom->v;
+	double **f = atom->f;
+	double **omega = atom->omega;
+	double **torque = atom->torque;
+	double *radius = atom->radius;
+	int *type = atom->type;
+	int nlocal = atom->nlocal;
+	int newton_pair = force->newton_pair;
+
+	inum = list->inum;
+	ilist = list->ilist;
+	numneigh = list->numneigh;
+	firstneigh = list->firstneigh;
+
+
+	for (ii = 0; ii < inum; ii++) {
+		i = ilist[ii];
+		xtmp = x[i][0];
+		ytmp = x[i][1];
+		ztmp = x[i][2];
+		itype = type[i];
+		jlist = firstneigh[i];
+		jnum = numneigh[i];
+		radi = radius[i];
+
+		// Drag contribution to force and torque due to isotropic terms
+		// Drag contribution to stress from isotropic RS0
+
+		if (flagfld) {
+
+			domain->x2lamda(x[i],lamda);
+			double *h_rate = domain->h_rate;
+			double *h_ratelo = domain->h_ratelo;
+			vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] +
+				h_rate[4]*lamda[2] + h_ratelo[0];
+			vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1];
+			vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2];
+
+
+			R0  = 6.0*MY_PI*mu;
+			RT0 = 8.0*MY_PI*mu;
+			RS0 = 20.0/3.0*MY_PI*mu;
+
+			f[i][0] += vxmu2f*R0*radi*(vstream[0]-v[i][0]);
+			f[i][1] += vxmu2f*R0*radi*(vstream[1]-v[i][1]);
+			f[i][2] += vxmu2f*R0*radi*(vstream[2]-v[i][2]);
+
+			const double radi3 = radi*radi*radi;
+
+			torque[i][0] -= vxmu2f*RT0*radi3*(omega[i][0]+0.5*h_rate[3]/domain->zprd);
+			torque[i][1] -= vxmu2f*RT0*radi3*(omega[i][1]-0.5*h_rate[4]/domain->zprd);
+			torque[i][2] -= vxmu2f*RT0*radi3*(omega[i][2]+0.5*h_rate[5]/domain->yprd);
+			// Ef = (grad(vstream) + (grad(vstream))^T) / 2
+			// set Ef from h_rate in strain units
+			if(shearing){
+				Ef[0][0] = h_rate[0]/domain->xprd;
+				Ef[1][1] = h_rate[1]/domain->yprd;
+				Ef[2][2] = h_rate[2]/domain->zprd;
+				Ef[0][1] = Ef[1][0] = 0.5 * h_rate[5]/domain->yprd;
+				Ef[0][2] = Ef[2][0] = 0.5 * h_rate[4]/domain->zprd;
+				Ef[1][2] = Ef[2][1] = 0.5 * h_rate[3]/domain->zprd;
+
+
+				if (vflag_either) {
+					double vRS0 = -vxmu2f * RS0*radi3;
+					v_tally_tensor(i,i,nlocal,newton_pair,
+							vRS0*Ef[0][0],vRS0*Ef[1][1],vRS0*Ef[2][2],
+							vRS0*Ef[0][1],vRS0*Ef[0][2],vRS0*Ef[1][2]);
+				}
+			}
+
+		}
+
+		if (!flagHI)continue;
+
+		for (jj = 0; jj < jnum; jj++) {
+			j = jlist[jj];
+			j &= NEIGHMASK;
+
+			delx = xtmp - x[j][0];
+			dely = ytmp - x[j][1];
+			delz = ztmp - x[j][2];
+			rsq = delx*delx + dely*dely + delz*delz;
+			jtype = type[j];
+			radj = atom->radius[j];
+			double radsum = radi+radj; //Sum of two particle's radii
+			
+			if (rsq < cutsq[itype][jtype] and rsq < (1.45*1.45*radsum*radsum) ) {
+				r = sqrt(rsq);
+
+
+				// scalar resistances XA and YA
+
+				h_sep = r - radsum;
+
+				// if less than the minimum gap use the minimum gap instead
+
+				if (r < cut_inner[itype][jtype]*radsum) //Scaled inner cutoff by particle radii
+					h_sep = cut_inner[itype][jtype]*radsum - radsum;
+
+				double hinv,lhinv,XA11=0.0,YA11=0.0,YB11=0.0,YC12=0.0,ws[3],wd[3],nx,ny,nz;
+				ws[0] = (omega[i][0]+omega[j][0])/2.0;
+				ws[1] = (omega[i][1]+omega[j][1])/2.0;
+				ws[2] = (omega[i][2]+omega[j][2])/2.0;
+
+				wd[0] = (omega[i][0]-omega[j][0])/2.0;
+				wd[1] = (omega[i][1]-omega[j][1])/2.0;
+				wd[2] = (omega[i][2]-omega[j][2])/2.0;
+
+				nx=-delx/r;ny=-dely/r;nz=-delz/r;
+
+
+				hinv=(radi+radj)/(2.0*h_sep);
+				lhinv=log(hinv);
+				
+				if(lhinv < 0) error->all(FLERR,"Using pair lubricate with cutoff problem: log(1/h) is negative");
+
+				beta0=radj/radi;
+				beta1=1.0+beta0;
+
+				double b0p2,b1p2,b1p3,mupradi;
+				b0p2=beta0*beta0;
+				b1p2=beta1*beta1;
+				b1p3=beta1*b1p2;
+				mupradi=mu*MY_PI*radi;
+
+				// scalar resistances
+				if (flaglog) {
+					XA11=6.0*mupradi*( hinv*2.0*b0p2 + lhinv*beta0*(1.0+ 7.0*beta0+ b0p2 )/5.0 )/b1p3;
+					YA11=1.6*mupradi*lhinv*beta0*(2.0+beta0+2.0*b0p2)/b1p3;
+					YB11=-0.8*mupradi*radi*lhinv*beta0*(4.0+beta0)/b1p2;
+					YC12=0.8*mupradi*radi*radi*lhinv*b0p2/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
+				} 
+				else  XA11=12.0*mupradi*hinv*b0p2/b1p3;
+
+
+
+				/*
+				   if (flaglog) {
+				   XA11=6.0*MY_PI*mu*radi*( hinv*2.0*pow(beta0,2.0) + lhinv*beta0*(1.0+ 7.0*beta0+ beta0*beta0)/5.0 )/pow(beta1,3.0);
+				   YA11=1.6*MY_PI*mu*radi*lhinv*beta0*(2.0+beta0+2.0*beta0*beta0)/pow(beta1,3.0);
+				   YB11=-0.8*MY_PI*mu*radi*radi*lhinv*beta0*(4.0+beta0)/(beta1*beta1);
+				   YC12=0.8*MY_PI*mu*pow(radi,3.0)*lhinv*beta0*beta0/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
+				   } 
+				   else  XA11=12*MY_PI*mu*radi*hinv*pow(beta0,2.0)/pow(beta1,3.0);
+				   */
+				// Relative velocity components U^2-U^1
+				vr1 = v[j][0] - v[i][0];
+				vr2 = v[j][1] - v[i][1];
+				vr3 = v[j][2] - v[i][2];
+
+				// normal component (vr.n)n
+
+				vnnr = vr1*nx + vr2*ny + vr3*nz;
+				vn1 = vnnr*nx;
+				vn2 = vnnr*ny;
+				vn3 = vnnr*nz;
+
+				// tangential component vr - (vr.n)n
+
+				vt1 = vr1 - vn1;
+				vt2 = vr2 - vn2;
+				vt3 = vr3 - vn3;
+
+				// force due to squeeze type motion
+				//f=XA11 nn dot vr
+				fx  = XA11*vn1;
+				fy  = XA11*vn2;
+				fz  = XA11*vn3;
+
+
+				// force due to all shear kind of motions
+
+				if (flaglog) {
+					double ybfac=(1.0-beta0*(1.0+4.0*beta0)/(4.0+beta0))*YB11;
+					//f+=YA11*vt1-(r1+r2)*YA11*ws cross n + ybfac* wd cross n
+					fx = fx + YA11*(vt1-(radi+radj)*(ws[1]*nz-ws[2]*ny))+ybfac*(wd[1]*nz-wd[2]*ny);
+					fy = fy + YA11*(vt2-(radi+radj)*(ws[2]*nx-ws[0]*nz))+ybfac*(wd[2]*nx-wd[0]*nz);
+					fz = fz + YA11*(vt3-(radi+radj)*(ws[0]*ny-ws[1]*nx))+ybfac*(wd[0]*ny-wd[1]*nx);
+				}
+
+				// scale forces for appropriate units
+
+				fx *= vxmu2f;
+				fy *= vxmu2f;
+				fz *= vxmu2f;
+
+				// add to total force
+
+				f[i][0] += fx;
+				f[i][1] += fy;
+				f[i][2] += fz;
+
+				// torque due to this force
+
+				if (flaglog) {
+					double wsdotn,wddotn;
+					wsdotn=ws[0]*nx+ws[1]*ny+ws[2]*nz;
+					wddotn=wd[0]*nx+wd[1]*ny+wd[2]*nz;
+
+					//squeeze+shear+pump contributions to torque
+					//YB11*(vr cross n + (r1+r2)* tang(ws)) +YC12*(1-4/beta)*tang(wd)
+					tx = YB11*(vr2*nz -vr3*ny + (radi+radj)*(ws[0]-wsdotn*nx)) + YC12*(wd[0]-wddotn*nx);
+					ty = YB11*(vr3*nx -vr1*nz + (radi+radj)*(ws[1]-wsdotn*ny)) + YC12*(wd[1]-wddotn*ny);
+					tz = YB11*(vr1*ny -vr2*nx + (radi+radj)*(ws[2]-wsdotn*nz)) + YC12*(wd[2]-wddotn*nz);
+
+					torque[i][0] += vxmu2f*tx;
+					torque[i][1] += vxmu2f*ty;
+					torque[i][2] += vxmu2f*tz;
+				}
+
+				// set j = nlocal so that only I gets tallied
+
+				if (evflag) ev_tally_xyz(i,nlocal,nlocal,0,0.0,0.0,fx,fy,fz,delx,dely,delz);
+				//
+				//Add up stresslet for particle i
+				//v_tally_tensor(i,nlocal,nlocal,newton_pair,fx*delx,fy*dely,fz*delz,
+				//0.5*(fx*dely+fy*delx),0.5*(fx*delz+fz*delx),0.5*(fy*delz+fz*dely));
+
+			}
+		}
+	}
+
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+   ------------------------------------------------------------------------- */
+
+void PairLubricateSimple::init_style()
+{
+	if (force->newton_pair == 1)
+		error->all(FLERR,"Pair lubricate/poly requires newton pair off");
+	if (comm->ghost_velocity == 0)
+		error->all(FLERR,
+				"Pair lubricate/poly requires ghost atoms store velocity");
+	if (!atom->sphere_flag)
+		error->all(FLERR,"Pair lubricate/poly requires atom style sphere");
+
+	// ensure all particles are finite-size
+	// for pair hybrid, should limit test to types using the pair style
+
+	double *radius = atom->radius;
+	int nlocal = atom->nlocal;
+
+	for (int i = 0; i < nlocal; i++)
+		if (radius[i] == 0.0)
+			error->one(FLERR,"Pair lubricate/poly requires extended particles");
+
+#if 1
+	neighbor->add_request(this, NeighConst::REQ_FULL);
+#else
+	int irequest = neighbor->request(this,instance_me);
+	neighbor->requests[irequest]->half = 0;
+	neighbor->requests[irequest]->full = 1;
+#endif
+
+	// set the isotropic constants that depend on the volume fraction
+	// vol_T = total volume
+
+	// check for fix deform, if exists it must use "remap v"
+	// If box will change volume, set appropriate flag so that volume
+	// and v.f. corrections are re-calculated at every step.
+
+	// Ranga: Volume fraction correction unnecessary for our purposes
+	// if available volume is different from box volume
+	// due to walls, set volume appropriately; if walls will
+	// move, set appropriate flag so that volume and v.f. corrections
+	// are re-calculated at every step.
+
+	shearing = flagdeform = flagwall = 0;
+	for (int i = 0; i < modify->nfix; i++){
+		if (strcmp(modify->fix[i]->style,"deform") == 0) {
+			shearing = flagdeform = 1;
+			if (((FixDeform *) modify->fix[i])->remapflag != V_REMAP)
+				error->all(FLERR,"Using pair lubricate with inconsistent "
+						"fix deform remap option");
+		}
+		if (strstr(modify->fix[i]->style,"wall") != NULL) {
+			if (flagwall)
+				error->all(FLERR,
+						"Cannot use multiple fix wall commands with "
+						"pair lubricate/poly");
+			flagwall = 1; // Walls exist
+			wallfix = (FixWall *) modify->fix[i];
+			if (wallfix->xflag) flagwall = 2; // Moving walls exist
+		}
+
+		if (strstr(modify->fix[i]->style,"wall") != NULL){
+			flagwall = 1; // Walls exist
+			if (((FixWall *) modify->fix[i])->xflag ) {
+				flagwall = 2; // Moving walls exist
+				wallfix = (FixWall *) modify->fix[i];
+			}
+		}
+	}
+
+	// check for fix deform, if exists it must use "remap v"
+
+	shearing = 0;
+	for (int i = 0; i < modify->nfix; i++)
+		if (strcmp(modify->fix[i]->style,"deform") == 0) {
+			shearing = 1;
+			if (((FixDeform *) modify->fix[i])->remapflag != V_REMAP)
+				error->all(FLERR,"Using pair lubricate/poly with inconsistent "
+						"fix deform remap option");
+		}
+
+	// set Ef = 0 since used whether shearing or not
+
+	Ef[0][0] = Ef[0][1] = Ef[0][2] = 0.0;
+	Ef[1][0] = Ef[1][1] = Ef[1][2] = 0.0;
+	Ef[2][0] = Ef[2][1] = Ef[2][2] = 0.0;
+}
diff --git a/src/USER-SUMAN/pair_lubricate_Simple.h b/src/USER-SUMAN/pair_lubricate_Simple.h
new file mode 100644
index 0000000000..e6fd9fa231
--- /dev/null
+++ b/src/USER-SUMAN/pair_lubricate_Simple.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lubricate/Simple,PairLubricateSimple)
+
+#else
+
+#ifndef LMP_PAIR_LUBRICATE_SIMPLE_H
+#define LMP_PAIR_LUBRICATE_SIMPLE_H
+
+#include "pair_lubricate.h"
+
+namespace LAMMPS_NS {
+
+class PairLubricateSimple : public PairLubricate {
+ public:
+  PairLubricateSimple(class LAMMPS *);
+  ~PairLubricateSimple() {}
+  void compute(int, int);
+  void init_style();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Pair lubricate/poly requires newton pair off
+
+Self-explanatory.
+
+E: Pair lubricate/poly requires ghost atoms store velocity
+
+Use the comm_modify vel yes command to enable this.
+
+E: Pair lubricate/poly requires atom style sphere
+
+Self-explanatory.
+
+E: Pair lubricate/poly requires extended particles
+
+One of the particles has radius 0.0.
+
+E: Using pair lubricate with inconsistent fix deform remap option
+
+Must use remap v option with fix deform with this pair style.
+
+E: Cannot use multiple fix wall commands with pair lubricate/poly
+
+Self-explanatory.
+
+E: Using pair lubricate/poly with inconsistent fix deform remap option
+
+If fix deform is used, the remap v option is required.
+
+*/

From 8ddceeb7afc16969254cfff8c1b9834f29ac0ce6 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 2 Nov 2023 15:11:44 -0500
Subject: [PATCH 002/336] fix instantiation of compute; now correct pressure on
 step zero and support for FULL

---
 src/USER-SUMAN/pair_brownian_kokkos.cpp | 278 ++++++++++--------------
 src/USER-SUMAN/pair_brownian_kokkos.h   |  18 +-
 2 files changed, 124 insertions(+), 172 deletions(-)

diff --git a/src/USER-SUMAN/pair_brownian_kokkos.cpp b/src/USER-SUMAN/pair_brownian_kokkos.cpp
index 1aeb80bf21..78ffa0a9e2 100644
--- a/src/USER-SUMAN/pair_brownian_kokkos.cpp
+++ b/src/USER-SUMAN/pair_brownian_kokkos.cpp
@@ -103,9 +103,7 @@ void PairBrownianKokkos<DeviceType>::init_style()
   request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
                            !std::is_same_v<DeviceType,LMPDeviceType>);
   request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
-  //if (neighflag == FULL) request->enable_full();
-  if (neighflag == FULL)
-    error->all(FLERR,"Must use half neighbor list with brownian/kk");
+  if (neighflag == FULL) request->enable_full();
 
   printf("PairBrownianKokkos::init_style()  flagdeform= %i  flagwall= %i  flaglog= %i  R0= %f  RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0);  
 }
@@ -224,92 +222,54 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   EV_FLOAT ev;
 
-  printf(" -- starting parallel_for()  neighflag= %i  HALF= %i  newton_pair= %i  vflag_atom= %i  flagfld= %i  vflag_global= %i\n",
-	 neighflag, HALF, force->newton_pair, vflag_atom, flagfld, vflag_global);
-  if (neighflag == HALF) {
-    if (force->newton_pair) {
-      if (vflag_atom) {
-        if (flagfld) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,2,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,2,0>>(0,inum),*this);
-        }
-      } else if (vflag_global) {
-        if (flagfld) {
-          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,1>>(0,inum),*this, ev);
-        } else {
-          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,0>>(0,inum),*this, ev);
-        }
-      } else {
-        if (flagfld) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,0>>(0,inum),*this);
-        }
+  printf(" -- starting parallel_for()  neighflag= %i  HALF= %i  newton_pair= %i  vflag_either= %i  vflag_atom= %i  flagfld= %i  vflag_global= %i\n",
+	 neighflag, HALF, newton_pair, vflag_either, vflag_atom, flagfld, vflag_global);
+  if (flagfld) { // FLAGFLD == 1
+    if (vflag_either) { // VFLAG == 1
+      if (neighflag == HALF) {
+        if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,1> >(0,inum),*this,ev);
+        else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,1> >(0,inum),*this,ev);
+      } else if (neighflag == HALFTHREAD) {
+        if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,1> >(0,inum),*this,ev);
+        else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,1> >(0,inum),*this,ev);
+      } else if (neighflag == FULL) {
+        if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,1,1> >(0,inum),*this,ev);
+        else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,1,1> >(0,inum),*this,ev);
       }
-    } else {
-      if (vflag_atom) {
-        if (flagfld) {
-	  printf("Step 0\n");
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,2,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,2,0>>(0,inum),*this);
-        }
-      } else if (vflag_global) {
-        if (flagfld) {
-	  printf(" -- Step N\n");
-          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,1>>(0,inum),*this, ev);
-        } else {
-          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,0>>(0,inum),*this, ev);
-        }
-      } else {
-        if (flagfld) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,0>>(0,inum),*this);
-        }
+    } else {  // VFLAG==0
+      if (neighflag == HALF) {
+        if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,1> >(0,inum),*this);
+        else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,1> >(0,inum),*this);
+      } else if (neighflag == HALFTHREAD) {
+        if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,1> >(0,inum),*this);
+        else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,1> >(0,inum),*this);
+      } else if (neighflag == FULL) {
+        if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,0,1> >(0,inum),*this);
+        else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,0,1> >(0,inum),*this);
       }
     }
-  } else { // HALFTHREAD
-    if (force->newton_pair) {
-      if (vflag_atom) {
-        if (flagfld) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,2,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,2,0>>(0,inum),*this);
-        }
-      } else if (vflag_global) {
-        if (flagfld) {
-          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,1>>(0,inum),*this, ev);
-        } else {
-          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,0>>(0,inum),*this, ev);
-        }
-      } else {
-        if (flagfld) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,0>>(0,inum),*this);
-        }
+  } else { // FLAGFLD == 0
+    if (evflag) { // VFLAG== 1
+      if (neighflag == HALF) {
+        if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,1,0> >(0,inum),*this,ev);
+        else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,1,0> >(0,inum),*this,ev);
+      } else if (neighflag == HALFTHREAD) {
+        if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,1,0> >(0,inum),*this,ev);
+        else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,0> >(0,inum),*this,ev);
+      } else if (neighflag == FULL) {
+        if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,1,0> >(0,inum),*this,ev);
+        else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,1,0> >(0,inum),*this,ev);
       }
-    } else {
-      if (vflag_atom) {
-        if (flagfld) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,2,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,2,0>>(0,inum),*this);
-        }
-      } else if (vflag_global) {
-        if (flagfld) {
-          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,1>>(0,inum),*this, ev);
-        } else {
-          Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,1,0>>(0,inum),*this, ev);
-        }
-      } else {
-        if (flagfld) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,0>>(0,inum),*this);
-        }
+    } else { // VFLAG == 0
+      if (neighflag == HALF) {
+        if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,1,0,0> >(0,inum),*this);
+        else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALF,0,0,0> >(0,inum),*this);
+      } else if (neighflag == HALFTHREAD) {
+        if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,1,0,0> >(0,inum),*this);
+        else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<HALFTHREAD,0,0,0> >(0,inum),*this);
+      } else if (neighflag == FULL) {
+        if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,1,0,0> >(0,inum),*this);
+        else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairBrownianCompute<FULL,0,0,0> >(0,inum),*this);
       }
     }
   }
@@ -344,9 +304,9 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 }
 
 template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
 KOKKOS_INLINE_FUNCTION
-void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const {
+void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const {
 
   //  printf("Inside TagPairBrownianCompute<>()  ii= %i\n",ii);
   
@@ -570,10 +530,8 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 	  }
 	}
 	
-   	if (EVFLAG == 2)
-	  ev_tally_xyz_atom<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
-	if (EVFLAG == 1)
-	  ev_tally_xyz<NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
+	if (VFLAG)
+	  ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
       }
     }
     
@@ -597,89 +555,87 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 }
 
 template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
 KOKKOS_INLINE_FUNCTION
-void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int ii) const {
+void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii) const {
   EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>(), ii, ev);
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(), ii, ev);
 }
 
-template<class DeviceType>
-template<int NEWTON_PAIR>
-KOKKOS_INLINE_FUNCTION
-void PairBrownianKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, int j,
-                                                          F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
-                                                          X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
-{
-  F_FLOAT v[6];
 
-  v[0] = delx*fx;
-  v[1] = dely*fy;
-  v[2] = delz*fz;
-  v[3] = delx*fy;
-  v[4] = delx*fz;
-  v[5] = dely*fz;
-
-  if (NEWTON_PAIR) {
-    ev.v[0] += v[0];
-    ev.v[1] += v[1];
-    ev.v[2] += v[2];
-    ev.v[3] += v[3];
-    ev.v[4] += v[4];
-    ev.v[5] += v[5];
-  } else {
-    if (i < nlocal) {
-      ev.v[0] += 0.5*v[0];
-      ev.v[1] += 0.5*v[1];
-      ev.v[2] += 0.5*v[2];
-      ev.v[3] += 0.5*v[3];
-      ev.v[4] += 0.5*v[4];
-      ev.v[5] += 0.5*v[5];
-    }
-    if (j < nlocal) {
-      ev.v[0] += 0.5*v[0];
-      ev.v[1] += 0.5*v[1];
-      ev.v[2] += 0.5*v[2];
-      ev.v[3] += 0.5*v[3];
-      ev.v[4] += 0.5*v[4];
-      ev.v[5] += 0.5*v[5];
-    }
-  }
-}
+/* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
 template<int NEIGHFLAG, int NEWTON_PAIR>
 KOKKOS_INLINE_FUNCTION
-void PairBrownianKokkos<DeviceType>::ev_tally_xyz_atom(EV_FLOAT & /*ev*/, int i, int j,
-                                                               F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
-                                                               X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
+void PairBrownianKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT & ev, int i, int j,
+                                                        F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
+                                                        X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
 {
   Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
 
-  F_FLOAT v[6];
-
-  v[0] = delx*fx;
-  v[1] = dely*fy;
-  v[2] = delz*fz;
-  v[3] = delx*fy;
-  v[4] = delx*fz;
-  v[5] = dely*fz;
-
-  if (NEWTON_PAIR || i < nlocal) {
-    v_vatom(i,0) += 0.5*v[0];
-    v_vatom(i,1) += 0.5*v[1];
-    v_vatom(i,2) += 0.5*v[2];
-    v_vatom(i,3) += 0.5*v[3];
-    v_vatom(i,4) += 0.5*v[4];
-    v_vatom(i,5) += 0.5*v[5];
+  const F_FLOAT v0 = delx*fx;
+  const F_FLOAT v1 = dely*fy;
+  const F_FLOAT v2 = delz*fz;
+  const F_FLOAT v3 = delx*fy;
+  const F_FLOAT v4 = delx*fz;
+  const F_FLOAT v5 = dely*fz;
+  
+  if (vflag_global) {
+    if (NEIGHFLAG != FULL) {
+      if (NEWTON_PAIR) { // neigh half, newton on
+	ev.v[0] += v0;
+	ev.v[1] += v1;
+	ev.v[2] += v2;
+	ev.v[3] += v3;
+	ev.v[4] += v4;
+	ev.v[5] += v5;
+      } else { // neigh half, newton off
+	if (i < nlocal) {
+	  ev.v[0] += 0.5*v0;
+	  ev.v[1] += 0.5*v1;
+	  ev.v[2] += 0.5*v2;
+	  ev.v[3] += 0.5*v3;
+	  ev.v[4] += 0.5*v4;
+	  ev.v[5] += 0.5*v5;
+	}
+	if (j < nlocal) {
+	  ev.v[0] += 0.5*v0;
+	  ev.v[1] += 0.5*v1;
+	  ev.v[2] += 0.5*v2;
+	  ev.v[3] += 0.5*v3;
+	  ev.v[4] += 0.5*v4;
+	  ev.v[5] += 0.5*v5;
+	}
+      }
+    } else { //neigh full
+      ev.v[0] += 0.5*v0;
+      ev.v[1] += 0.5*v1;
+      ev.v[2] += 0.5*v2;
+      ev.v[3] += 0.5*v3;
+      ev.v[4] += 0.5*v4;
+      ev.v[5] += 0.5*v5;
+    }
   }
-  if (NEWTON_PAIR || j < nlocal) {
-    v_vatom(j,0) += 0.5*v[0];
-    v_vatom(j,1) += 0.5*v[1];
-    v_vatom(j,2) += 0.5*v[2];
-    v_vatom(j,3) += 0.5*v[3];
-    v_vatom(j,4) += 0.5*v[4];
-    v_vatom(j,5) += 0.5*v[5];
+  
+  if (vflag_atom) {
+    
+    if (NEIGHFLAG == FULL || NEWTON_PAIR || i < nlocal) {
+      v_vatom(i,0) += 0.5*v0;
+      v_vatom(i,1) += 0.5*v1;
+      v_vatom(i,2) += 0.5*v2;
+      v_vatom(i,3) += 0.5*v3;
+      v_vatom(i,4) += 0.5*v4;
+      v_vatom(i,5) += 0.5*v5;
+    }
+    if (NEIGHFLAG != FULL && (NEWTON_PAIR || j < nlocal)) {
+      v_vatom(j,0) += 0.5*v0;
+      v_vatom(j,1) += 0.5*v1;
+      v_vatom(j,2) += 0.5*v2;
+      v_vatom(j,3) += 0.5*v3;
+      v_vatom(j,4) += 0.5*v4;
+      v_vatom(j,5) += 0.5*v5;
+    }
   }
 }
 
diff --git a/src/USER-SUMAN/pair_brownian_kokkos.h b/src/USER-SUMAN/pair_brownian_kokkos.h
index ae7632f40f..277b11b053 100644
--- a/src/USER-SUMAN/pair_brownian_kokkos.h
+++ b/src/USER-SUMAN/pair_brownian_kokkos.h
@@ -32,12 +32,13 @@ PairStyle(brownian/kk/host,PairBrownianKokkos<LMPHostType>);
 
 namespace LAMMPS_NS {
 
-template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
 struct TagPairBrownianCompute {};
   
 template<class DeviceType>
 class PairBrownianKokkos : public PairBrownian, public KokkosBase {
  public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
   typedef EV_FLOAT value_type;
@@ -49,23 +50,18 @@ class PairBrownianKokkos : public PairBrownian, public KokkosBase {
   void settings(int, char **) override;
   void init_style() override;
 
-  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int, EV_FLOAT &ev) const;
-  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int FLAGFLD>
+  void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int, EV_FLOAT &ev) const;
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,FLAGFLD>, const int) const;
+  void operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int) const;
 
-  template<int NEWTON_PAIR>
+  template<int NEIGHFLAG, int NEWTON_PAIR>
   KOKKOS_INLINE_FUNCTION
   void ev_tally_xyz(EV_FLOAT &ev, int i, int j,
                     F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
                     X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
-  template<int NEIGHFLAG, int NEWTON_PAIR>
-  KOKKOS_INLINE_FUNCTION
-  void ev_tally_xyz_atom(EV_FLOAT &ev, int i, int j,
-                         F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
-                         X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
 
  protected:
   typename AT::t_x_array_randomread x;

From e9f7b62f041480f5cba5b17643a5b825315b3734 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 2 Nov 2023 15:26:56 -0500
Subject: [PATCH 003/336] fix FULL (as much as it can since not conservative)

---
 src/USER-SUMAN/pair_brownian_kokkos.cpp | 22 ++++------------------
 src/USER-SUMAN/pair_brownian_kokkos.h   |  2 --
 2 files changed, 4 insertions(+), 20 deletions(-)

diff --git a/src/USER-SUMAN/pair_brownian_kokkos.cpp b/src/USER-SUMAN/pair_brownian_kokkos.cpp
index 78ffa0a9e2..117a5f4f97 100644
--- a/src/USER-SUMAN/pair_brownian_kokkos.cpp
+++ b/src/USER-SUMAN/pair_brownian_kokkos.cpp
@@ -67,11 +67,7 @@ PairBrownianKokkos<DeviceType>::~PairBrownianKokkos()
   if (copymode) return;
 
   if (allocated) {
-    memoryKK->destroy_kokkos(k_eatom,eatom);
     memoryKK->destroy_kokkos(k_vatom,vatom);
-    //    eatom = nullptr;
-    //    vatom = nullptr;
-    
     memoryKK->destroy_kokkos(k_cut_inner,cut_inner);
     memoryKK->destroy_kokkos(k_cutsq,cutsq);
   }
@@ -185,11 +181,6 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   
   // reallocate per-atom arrays if necessary
 
-  if (eflag_atom) {
-    memoryKK->destroy_kokkos(k_eatom,eatom);
-    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
-    d_eatom = k_eatom.view<DeviceType>();
-  }
   if (vflag_atom) {
     memoryKK->destroy_kokkos(k_vatom,vatom);
     memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
@@ -275,11 +266,6 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
   printf(" -- finished\n");
   
-  if (eflag_atom) {
-    k_eatom.template modify<DeviceType>();
-    k_eatom.template sync<LMPHostType>();
-  }
-  
   if (vflag_global) {
     virial[0] += ev.v[0];
     virial[1] += ev.v[1];
@@ -288,7 +274,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     virial[4] += ev.v[4];
     virial[5] += ev.v[5];
   }
-  
+    
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
     k_vatom.template sync<LMPHostType>();
@@ -461,7 +447,7 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
    	fy_i -= fy;
    	fz_i -= fz;
   	
-   	if (NEWTON_PAIR || j < nlocal) {
+   	if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
    	  a_f(j,0) += fx;
    	  a_f(j,1) += fy;
    	  a_f(j,2) += fz;
@@ -489,7 +475,7 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 	  torquey_i -= ty;
 	  torquez_i -= tz;
 	  
-	  if (NEWTON_PAIR || j < nlocal) {
+	  if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
 	    a_torque(j,0) -= tx;
 	    a_torque(j,1) -= ty;
 	    a_torque(j,2) -= tz;
@@ -523,7 +509,7 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 	  torquey_i -= ty;
 	  torquez_i -= tz;
 	  
-	  if (NEWTON_PAIR || j < nlocal) {
+	  if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
 	    a_torque(j,0) += tx;
 	    a_torque(j,1) += ty;
 	    a_torque(j,2) += tz;
diff --git a/src/USER-SUMAN/pair_brownian_kokkos.h b/src/USER-SUMAN/pair_brownian_kokkos.h
index 277b11b053..8cb9299c67 100644
--- a/src/USER-SUMAN/pair_brownian_kokkos.h
+++ b/src/USER-SUMAN/pair_brownian_kokkos.h
@@ -71,9 +71,7 @@ class PairBrownianKokkos : public PairBrownian, public KokkosBase {
   typename AT::t_int_1d_randomread type;
   typename AT::t_float_1d_randomread radius;
 
-  DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
-  typename AT::t_efloat_1d d_eatom; 
   typename AT::t_virial_array d_vatom;
 
   typename AT::t_neighbors_2d d_neighbors;

From 8d3c7cca94cc7e8055b73d81b83241920ef0b357 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 2 Nov 2023 15:54:40 -0500
Subject: [PATCH 004/336] add PairBrownianKokkos::init_one()

---
 src/USER-SUMAN/pair_brownian.h          |  2 +-
 src/USER-SUMAN/pair_brownian_kokkos.cpp | 26 ++++++++++++++++++++-----
 src/USER-SUMAN/pair_brownian_kokkos.h   |  1 +
 3 files changed, 23 insertions(+), 6 deletions(-)

diff --git a/src/USER-SUMAN/pair_brownian.h b/src/USER-SUMAN/pair_brownian.h
index 8087328fce..0bb4e2188b 100644
--- a/src/USER-SUMAN/pair_brownian.h
+++ b/src/USER-SUMAN/pair_brownian.h
@@ -31,7 +31,7 @@ class PairBrownian : public Pair {
   void compute(int, int) override;
   void settings(int, char **) override;
   void coeff(int, char **) override;
-  double init_one(int, int) override;
+  virtual double init_one(int, int) override;
   void init_style() override;
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
diff --git a/src/USER-SUMAN/pair_brownian_kokkos.cpp b/src/USER-SUMAN/pair_brownian_kokkos.cpp
index 117a5f4f97..4aea3610bd 100644
--- a/src/USER-SUMAN/pair_brownian_kokkos.cpp
+++ b/src/USER-SUMAN/pair_brownian_kokkos.cpp
@@ -104,6 +104,25 @@ void PairBrownianKokkos<DeviceType>::init_style()
   printf("PairBrownianKokkos::init_style()  flagdeform= %i  flagwall= %i  flaglog= %i  R0= %f  RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0);  
 }
 
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBrownianKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBrownian::init_one(i,j);
+  double cutinnerm = cut_inner[i][j];
+
+  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  
+  k_cut_inner.h_view(i,j) = k_cut_inner.h_view(j,i) = cutinnerm;
+  k_cut_inner.template modify<LMPHostType>();
+
+  return cutone;
+}
+
 /* ----------------------------------------------------------------------
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
@@ -635,16 +654,13 @@ void PairBrownianKokkos<DeviceType>::allocate()
   PairBrownian::allocate();
 
   int n = atom->ntypes;
-  memory->destroy(cutsq);
-  //  memory->destroy(cut);
-  memory->destroy(cut_inner);
   
+  memory->destroy(cutsq);
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view<DeviceType>();
   
-  //  memoryKK->create_kokkos(k_cut,cut,n+1,n+1,"pair:cut");
+  memory->destroy(cut_inner);
   memoryKK->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
-  //  d_cut = k_cut.template view<DeviceType>();
   d_cut_inner = k_cut_inner.template view<DeviceType>();
 }
 
diff --git a/src/USER-SUMAN/pair_brownian_kokkos.h b/src/USER-SUMAN/pair_brownian_kokkos.h
index 8cb9299c67..06b443fcc4 100644
--- a/src/USER-SUMAN/pair_brownian_kokkos.h
+++ b/src/USER-SUMAN/pair_brownian_kokkos.h
@@ -49,6 +49,7 @@ class PairBrownianKokkos : public PairBrownian, public KokkosBase {
   void coeff(int, char **) override;
   void settings(int, char **) override;
   void init_style() override;
+  double init_one(int, int) override;
 
   template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
   KOKKOS_INLINE_FUNCTION

From 1be59745fb075b4bdebbd0a3c919b2b37602a041 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Wed, 29 Nov 2023 04:24:56 +0000
Subject: [PATCH 005/336] correct forces and per-atom virials, but thermo still
 off

---
 src/USER-SUMAN/pair_brownian_kokkos.cpp | 79 +++++++++++++------------
 1 file changed, 42 insertions(+), 37 deletions(-)

diff --git a/src/USER-SUMAN/pair_brownian_kokkos.cpp b/src/USER-SUMAN/pair_brownian_kokkos.cpp
index 4aea3610bd..c039defbe7 100644
--- a/src/USER-SUMAN/pair_brownian_kokkos.cpp
+++ b/src/USER-SUMAN/pair_brownian_kokkos.cpp
@@ -55,8 +55,8 @@ PairBrownianKokkos<DeviceType>::PairBrownianKokkos(LAMMPS *lmp) : PairBrownian(l
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | F_MASK | TORQUE_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | RADIUS_MASK;
-  datamask_modify = F_MASK | TORQUE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_read = X_MASK | F_MASK | TORQUE_MASK | TYPE_MASK | VIRIAL_MASK | RADIUS_MASK;
+  datamask_modify = F_MASK | TORQUE_MASK | VIRIAL_MASK;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -104,34 +104,6 @@ void PairBrownianKokkos<DeviceType>::init_style()
   printf("PairBrownianKokkos::init_style()  flagdeform= %i  flagwall= %i  flaglog= %i  R0= %f  RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0);  
 }
 
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-double PairBrownianKokkos<DeviceType>::init_one(int i, int j)
-{
-  double cutone = PairBrownian::init_one(i,j);
-  double cutinnerm = cut_inner[i][j];
-
-  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
-  k_cutsq.template modify<LMPHostType>();
-  
-  k_cut_inner.h_view(i,j) = k_cut_inner.h_view(j,i) = cutinnerm;
-  k_cut_inner.template modify<LMPHostType>();
-
-  return cutone;
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairBrownianKokkos<DeviceType>::coeff(int narg, char **arg)
-{
-  PairBrownian::coeff(narg,arg);
-}
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
@@ -139,8 +111,6 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 {
   printf("Inside compute()\n");
   
-  copymode = 1;
-  
   eflag = eflag_in;
   vflag = vflag_in;
 
@@ -208,6 +178,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   atomKK->sync(execution_space,datamask_read);
   k_cutsq.template sync<DeviceType>();
+  k_cut_inner.template sync<DeviceType>();
   if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
   else atomKK->modified(execution_space,F_MASK | TORQUE_MASK);
 
@@ -230,10 +201,14 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_neighbors = k_list->d_neighbors;
   d_ilist = k_list->d_ilist;
 
+  copymode = 1;
+  
   EV_FLOAT ev;
 
-  printf(" -- starting parallel_for()  neighflag= %i  HALF= %i  newton_pair= %i  vflag_either= %i  vflag_atom= %i  flagfld= %i  vflag_global= %i\n",
-	 neighflag, HALF, newton_pair, vflag_either, vflag_atom, flagfld, vflag_global);
+  printf(" -- starting parallel_for()  neighflag= %i  HALF= %i  HALFTHREAD= %i  newton_pair= %i  vflag_either= %i  vflag_atom= %i  flagfld= %i  vflag_global= %i\n",
+	 neighflag, HALF, HALFTHREAD, newton_pair, vflag_either, vflag_atom, flagfld, vflag_global);
+
+#if 1
   if (flagfld) { // FLAGFLD == 1
     if (vflag_either) { // VFLAG == 1
       if (neighflag == HALF) {
@@ -283,6 +258,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
       }
     }
   }
+#endif
   printf(" -- finished\n");
   
   if (vflag_global) {
@@ -293,15 +269,15 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     virial[4] += ev.v[4];
     virial[5] += ev.v[5];
   }
-    
+
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
     k_vatom.template sync<LMPHostType>();
   }
   
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
-  
-  printf("i= %i  vatom= %f %f %f %f %f %f\n",0,vatom[0][0],vatom[0][1],vatom[0][2],vatom[0][3],vatom[0][4],vatom[0][5]);
+
+  printf("i= %i  vflag_fdotr= %i  vatom= %f %f %f %f %f %f\n",vflag_fdotr,0,vatom[0][0],vatom[0][1],vatom[0][2],vatom[0][3],vatom[0][4],vatom[0][5]);
   
   copymode = 0;
   
@@ -676,6 +652,35 @@ void PairBrownianKokkos<DeviceType>::settings(int narg, char **arg)
   PairBrownian::settings(narg,arg);
 }
 
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairBrownianKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairBrownian::init_one(i,j);
+  double cutinnerm = cut_inner[i][j];
+
+  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  
+  k_cut_inner.h_view(i,j) = k_cut_inner.h_view(j,i) = cutinnerm;
+  k_cut_inner.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairBrownianKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  PairBrownian::coeff(narg,arg);
+}
+
 namespace LAMMPS_NS {
 template class PairBrownianKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU

From 9749c0658adcf65f469a77f7a480aa096d576906 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Wed, 29 Nov 2023 22:41:23 -0600
Subject: [PATCH 006/336] need to update velocities on host for non-kokkos
 computes

---
 src/KOKKOS/compute_temp_deform_kokkos.cpp | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/src/KOKKOS/compute_temp_deform_kokkos.cpp b/src/KOKKOS/compute_temp_deform_kokkos.cpp
index 03aba5b10d..328cf783e0 100644
--- a/src/KOKKOS/compute_temp_deform_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_deform_kokkos.cpp
@@ -214,6 +214,9 @@ void ComputeTempDeformKokkos<DeviceType>::remove_bias_all()
   copymode = 0;
 
   domainKK->lamda2x(nlocal);
+
+  atomKK->k_v.template modify<DeviceType>();
+  atomKK->k_v.template sync<LMPHostType>();
 }
 
 template<class DeviceType>
@@ -242,6 +245,9 @@ void ComputeTempDeformKokkos<DeviceType>::restore_bias_all()
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempDeformRestoreBias >(0,nlocal),*this);
   copymode = 0;
+
+  atomKK->k_v.template modify<DeviceType>();
+  atomKK->k_v.template sync<LMPHostType>();
 }
 
 template<class DeviceType>

From 83c9d47f5e3d0990db9bc7e521c778c2bc6c1512 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Wed, 29 Nov 2023 23:06:17 -0600
Subject: [PATCH 007/336] correct forces + virial

---
 src/USER-SUMAN/pair_brownian.cpp        | 30 ++++---------------
 src/USER-SUMAN/pair_brownian_kokkos.cpp | 40 +++++--------------------
 2 files changed, 12 insertions(+), 58 deletions(-)

diff --git a/src/USER-SUMAN/pair_brownian.cpp b/src/USER-SUMAN/pair_brownian.cpp
index 8c99522abb..783bea6690 100644
--- a/src/USER-SUMAN/pair_brownian.cpp
+++ b/src/USER-SUMAN/pair_brownian.cpp
@@ -46,7 +46,7 @@ using namespace MathSpecial;
 
 enum { EDGE, CONSTANT, VARIABLE };
 
-#define _NO_RANDOM
+//#define _NO_RANDOM
 
 /* ---------------------------------------------------------------------- */
 
@@ -76,7 +76,9 @@ PairBrownian::~PairBrownian()
 
 void PairBrownian::compute(int eflag, int vflag)
 {
+#ifdef _NO_RANDOM
   printf("Warning:: PairBrownian::compute()  Random numbers all set to 0.5\n");
+#endif
   
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fx, fy, fz, tx, ty, tz;
@@ -101,8 +103,6 @@ void PairBrownian::compute(int eflag, int vflag)
 
   // This section of code adjusts R0/RT0/RS0 if necessary due to changes
   // in the volume fraction as a result of fix deform or moving walls
-
-  printf("PairBrownian::compute() flagVF= %i  flagdeform= %i  flagwall= %i  flaglog= %i\n",flagVF,flagdeform,flagwall,flaglog);
   
   double dims[3], wallcoord;
   if (flagVF)                             // Flag for volume fraction corrections
@@ -146,16 +146,11 @@ void PairBrownian::compute(int eflag, int vflag)
 
   prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
   prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
-
-  printf("PairBrownian::compute()  prethermostat= %f  R0= %f  RT0= %f\n",prethermostat, R0, RT0);
   
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-
-  printf(" -- starting ij-loop()  newton_pair= %i  vflag_atom= %i  flagfld= %i  vflag_global= %i\n",
-	 newton_pair, vflag_atom, flagfld, vflag_global);
   
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
@@ -167,10 +162,8 @@ void PairBrownian::compute(int eflag, int vflag)
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
-#if 1
     // FLD contribution to force and torque due to isotropic terms
 
-    if(ii == 0) printf("ii= %i  i= %i  f(before)= %f %f %f  df= %f\n",ii,i,f[i][0],f[i][1],f[i][2],prethermostat * sqrt(R0) * 0.5);
 #ifdef _NO_RANDOM
     if (flagfld) {
       f[i][0] += prethermostat * sqrt(R0) * 0.5;
@@ -193,13 +186,10 @@ void PairBrownian::compute(int eflag, int vflag)
         torque[i][2] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
       }
     }
-#endif
-    
 #endif
     
     if (!flagHI) continue;
 
-#if 1
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       j &= NEIGHMASK;
@@ -254,7 +244,6 @@ void PairBrownian::compute(int eflag, int vflag)
 
         // add terms due to a_sh
 
-#if 1
         if (flaglog) {
 
           // generate two orthogonal vectors to the line of centers
@@ -286,7 +275,7 @@ void PairBrownian::compute(int eflag, int vflag)
           fy += Fbmag * randr * p3[1];
           fz += Fbmag * randr * p3[2];
         }
-#endif
+
         // scale forces to appropriate units
 
         fx = vxmu2f * fx;
@@ -377,11 +366,7 @@ void PairBrownian::compute(int eflag, int vflag)
 	  ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, -fx, -fy, -fz, delx, dely, delz);
       }
     }
-#endif
   }
-  
-  printf("ii= %i  i= %i  f(after)= %f %f %f\n",0,ilist[0],f[ilist[0]][0],f[ilist[0]][1],f[ilist[0]][2]);
-  printf("i= %i  vatom= %f %f %f %f %f %f\n",0,vatom[0][0],vatom[0][1],vatom[0][2],vatom[0][3],vatom[0][4],vatom[0][5]);
     
   if (vflag_fdotr) virial_fdotr_compute();
 }
@@ -490,9 +475,7 @@ void PairBrownian::coeff(int narg, char **arg)
 ------------------------------------------------------------------------- */
 
 void PairBrownian::init_style()
-{
-  printf("Inside PairBrownian::init_style()\n");
-  
+{  
   if (!atom->sphere_flag) error->all(FLERR, "Pair brownian requires atom style sphere");
 
   // if newton off, forces between atoms ij will be double computed
@@ -535,7 +518,6 @@ void PairBrownian::init_style()
 
   flagdeform = flagwall = 0;
   for (int i = 0; i < modify->nfix; i++) {
-    printf("  i= %i  fix->style= %s\n",i,modify->fix[i]->style);
     if (strcmp(modify->fix[i]->style, "deform") == 0) flagdeform = 1;
     else if (strcmp(modify->fix[i]->style, "deform/kk") == 0) flagdeform = 1; // cleaner way to do this?? what about flagwall?
     else if (strstr(modify->fix[i]->style, "wall") != nullptr) {
@@ -595,8 +577,6 @@ void PairBrownian::init_style()
     R0 = 6 * MY_PI * mu * rad * (1.0 + 2.725 * vol_f - 6.583 * vol_f * vol_f);
     RT0 = 8 * MY_PI * mu * cube(rad) * (1.0 + 0.749 * vol_f - 2.469 * vol_f * vol_f);
   }
-  
-  printf("PairBrownian::init_style()  flagdeform= %i  flagwall= %i  flaglog= %i  R0= %f  RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-SUMAN/pair_brownian_kokkos.cpp b/src/USER-SUMAN/pair_brownian_kokkos.cpp
index c039defbe7..2450d53b37 100644
--- a/src/USER-SUMAN/pair_brownian_kokkos.cpp
+++ b/src/USER-SUMAN/pair_brownian_kokkos.cpp
@@ -42,7 +42,7 @@ using namespace MathSpecialKokkos;
 
 enum { EDGE, CONSTANT, VARIABLE };
 
-#define _NO_RANDOM
+//#define _NO_RANDOM
 
 /* ---------------------------------------------------------------------- */
 
@@ -100,8 +100,6 @@ void PairBrownianKokkos<DeviceType>::init_style()
                            !std::is_same_v<DeviceType,LMPDeviceType>);
   request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
   if (neighflag == FULL) request->enable_full();
-
-  printf("PairBrownianKokkos::init_style()  flagdeform= %i  flagwall= %i  flaglog= %i  R0= %f  RT0= %f\n",flagdeform,flagwall,flaglog,R0,RT0);  
 }
 
 /* ---------------------------------------------------------------------- */
@@ -109,7 +107,9 @@ void PairBrownianKokkos<DeviceType>::init_style()
 template<class DeviceType>
 void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 {
-  printf("Inside compute()\n");
+#ifdef _NO_RANDOM
+  printf("Warning:: PairBrownian::compute()  Random numbers all set to 0.5\n");
+#endif
   
   eflag = eflag_in;
   vflag = vflag_in;
@@ -120,8 +120,6 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   // This section of code adjusts R0/RT0/RS0 if necessary due to changes
   // in the volume fraction as a result of fix deform or moving walls
-
-  printf("PairBrownianKokkos::compute() flagVF= %i  flagdeform= %i  flagwall= %i  flaglog= %i\n",flagVF,flagdeform,flagwall,flaglog);
   
   double dims[3], wallcoord;
   if (flagVF)                             // Flag for volume fraction corrections
@@ -166,8 +164,6 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
   prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
   
-  printf("PairBrownianKokkos::compute()  prethermostat= %f  R0= %f  RT0= %f\n",prethermostat, R0, RT0);
-  
   // reallocate per-atom arrays if necessary
 
   if (vflag_atom) {
@@ -205,10 +201,6 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   
   EV_FLOAT ev;
 
-  printf(" -- starting parallel_for()  neighflag= %i  HALF= %i  HALFTHREAD= %i  newton_pair= %i  vflag_either= %i  vflag_atom= %i  flagfld= %i  vflag_global= %i\n",
-	 neighflag, HALF, HALFTHREAD, newton_pair, vflag_either, vflag_atom, flagfld, vflag_global);
-
-#if 1
   if (flagfld) { // FLAGFLD == 1
     if (vflag_either) { // VFLAG == 1
       if (neighflag == HALF) {
@@ -258,8 +250,6 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
       }
     }
   }
-#endif
-  printf(" -- finished\n");
   
   if (vflag_global) {
     virial[0] += ev.v[0];
@@ -277,19 +267,13 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
 
-  printf("i= %i  vflag_fdotr= %i  vatom= %f %f %f %f %f %f\n",vflag_fdotr,0,vatom[0][0],vatom[0][1],vatom[0][2],vatom[0][3],vatom[0][4],vatom[0][5]);
-  
   copymode = 0;
-  
-  printf("Leaving compute()\n");
 }
 
 template<class DeviceType>
 template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
 KOKKOS_INLINE_FUNCTION
 void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const {
-
-  //  printf("Inside TagPairBrownianCompute<>()  ii= %i\n",ii);
   
   // The f and torque arrays are atomic for Half/Thread neighbor style
   Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
@@ -316,7 +300,6 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
   F_FLOAT torquey_i = 0.0;
   F_FLOAT torquez_i = 0.0;
   
-#if 1
 #ifdef _NO_RANDOM
   if (FLAGFLD) {
     fx_i = prethermostat * sqrt(R0) * 0.5;
@@ -340,9 +323,7 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
     }
   }
 #endif
-#endif
 
-#if 1
   if (flagHI) {
     
     for (int jj = 0; jj < jnum; jj++) {
@@ -397,7 +378,7 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 	F_FLOAT fz = Fbmag * randr * delz / r;
   	
 	// add terms due to a_sh
-#if 1
+
 	if (flaglog) {
   	  
 	  // generate two orthogonal vectors to the line of centers
@@ -429,7 +410,7 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 	  fy += Fbmag * randr * p3[1];
 	  fz += Fbmag * randr * p3[2];
    	}
-#endif
+
 	// scale forces to appropriate units
 
 	fx = vxmu2f * fx;
@@ -512,16 +493,13 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 	}
 	
 	if (VFLAG)
-	  ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
+          ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
       }
     }
     
   } // if(flagHI)
-#endif
   
   rand_pool.free_state(rand_gen);
-  
-  if(ii == 0) printf("ii= %i  i= %i  f(before)= %f %f %f  df= %f %f %f\n",ii,i,a_f(i,0),a_f(i,1),a_f(i,2),fx_i,fy_i,fz_i);
     
   a_f(i,0) += fx_i;
   a_f(i,1) += fy_i;
@@ -529,10 +507,6 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
   a_torque(i,0) += torquex_i;
   a_torque(i,1) += torquey_i;
   a_torque(i,2) += torquez_i;
-
-  if(ii == 0) printf("ii= %i  i= %i  f(after)= %f %f %f\n",ii,i,a_f(i,0),a_f(i,1),a_f(i,2));
-  
-  //  printf(" -- leaving %i\n",ii);
 }
 
 template<class DeviceType>

From ed18f3014aa99a3072597a0b6bbe713059fbc426 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 30 Nov 2023 16:12:15 -0600
Subject: [PATCH 008/336] fix virial when both global and per-atom requested

---
 src/KOKKOS/pair_gran_hooke_history_kokkos.cpp | 184 +++++++-----------
 src/KOKKOS/pair_gran_hooke_history_kokkos.h   |  17 +-
 2 files changed, 79 insertions(+), 122 deletions(-)

diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 35d779f36f..dc8679c10d 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -163,18 +163,12 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_firstshear = fix_historyKK->k_firstvalue.template view<DeviceType>();
 
   Kokkos::deep_copy(d_firsttouch,0);
-
+  
   EV_FLOAT ev;
 
   if (neighflag == HALF) {
     if (force->newton_pair) {
-      if (vflag_atom) {
-        if (shearupdate) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALF,1,2,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALF,1,2,0>>(0,inum),*this);
-        }
-      } else if (vflag_global) {
+      if (vflag_either) { // VFLAG == 1
         if (shearupdate) {
           Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALF,1,1,1>>(0,inum),*this, ev);
         } else {
@@ -188,13 +182,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
         }
       }
     } else {
-      if (vflag_atom) {
-        if (shearupdate) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALF,0,2,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALF,0,2,0>>(0,inum),*this);
-        }
-      } else if (vflag_global) {
+      if (vflag_either) {
         if (shearupdate) {
           Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALF,0,1,1>>(0,inum),*this, ev);
         } else {
@@ -210,13 +198,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     }
   } else { // HALFTHREAD
     if (force->newton_pair) {
-      if (vflag_atom) {
-        if (shearupdate) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALFTHREAD,1,2,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALFTHREAD,1,2,0>>(0,inum),*this);
-        }
-      } else if (vflag_global) {
+      if (vflag_either) { // VFLAG == 0
         if (shearupdate) {
           Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALFTHREAD,1,1,1>>(0,inum),*this, ev);
         } else {
@@ -230,13 +212,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
         }
       }
     } else {
-      if (vflag_atom) {
-        if (shearupdate) {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALFTHREAD,0,2,1>>(0,inum),*this);
-        } else {
-          Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALFTHREAD,0,2,0>>(0,inum),*this);
-        }
-      } else if (vflag_global) {
+      if (vflag_global) {
         if (shearupdate) {
           Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALFTHREAD,0,1,1>>(0,inum),*this, ev);
         } else {
@@ -251,7 +227,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
       }
     }
   }
-
+  
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
     k_eatom.template sync<LMPHostType>();
@@ -265,7 +241,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     virial[4] += ev.v[4];
     virial[5] += ev.v[5];
   }
-
+  
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
     k_vatom.template sync<LMPHostType>();
@@ -277,9 +253,9 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 }
 
 template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
 KOKKOS_INLINE_FUNCTION
-void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>, const int ii, EV_FLOAT &ev) const {
+void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>, const int ii, EV_FLOAT &ev) const {
 
   // The f and torque arrays are atomic for Half/Thread neighbor style
   Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
@@ -324,7 +300,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
     const LMP_FLOAT jmass = rmass[j];
     const LMP_FLOAT jrad = radius[j];
     const LMP_FLOAT radsum = irad + jrad;
-
+      
     // check for touching neighbors
 
     if (rsq >= radsum * radsum) {
@@ -446,7 +422,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
     fx_i += fx;
     fy_i += fy;
     fz_i += fz;
-
+    
     F_FLOAT tor1 = rinv * (dely*fs3 - delz*fs2);
     F_FLOAT tor2 = rinv * (delz*fs1 - delx*fs3);
     F_FLOAT tor3 = rinv * (delx*fs2 - dely*fs1);
@@ -466,10 +442,8 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
       a_torque(j,2) -= jrad*tor3;
     }
 
-    if (EVFLAG == 2)
-      ev_tally_xyz_atom<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx_i, fy_i, fz_i, delx, dely, delz);
-    if (EVFLAG == 1)
-      ev_tally_xyz<NEWTON_PAIR>(ev, i, j, fx_i, fy_i, fz_i, delx, dely, delz);
+    if (VFLAG)
+      ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx_i, fy_i, fz_i, delx, dely, delz);
   }
 
   a_f(i,0) += fx_i;
@@ -481,90 +455,78 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
 }
 
 template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
 KOKKOS_INLINE_FUNCTION
-void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>, const int ii) const {
+void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>, const int ii) const {
   EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>(), ii, ev);
-}
-
-template<class DeviceType>
-template<int NEWTON_PAIR>
-KOKKOS_INLINE_FUNCTION
-void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, int j,
-                                                          F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
-                                                          X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
-{
-  F_FLOAT v[6];
-
-  v[0] = delx*fx;
-  v[1] = dely*fy;
-  v[2] = delz*fz;
-  v[3] = delx*fy;
-  v[4] = delx*fz;
-  v[5] = dely*fz;
-
-  if (NEWTON_PAIR) {
-    ev.v[0] += v[0];
-    ev.v[1] += v[1];
-    ev.v[2] += v[2];
-    ev.v[3] += v[3];
-    ev.v[4] += v[4];
-    ev.v[5] += v[5];
-  } else {
-    if (i < nlocal) {
-      ev.v[0] += 0.5*v[0];
-      ev.v[1] += 0.5*v[1];
-      ev.v[2] += 0.5*v[2];
-      ev.v[3] += 0.5*v[3];
-      ev.v[4] += 0.5*v[4];
-      ev.v[5] += 0.5*v[5];
-    }
-    if (j < nlocal) {
-      ev.v[0] += 0.5*v[0];
-      ev.v[1] += 0.5*v[1];
-      ev.v[2] += 0.5*v[2];
-      ev.v[3] += 0.5*v[3];
-      ev.v[4] += 0.5*v[4];
-      ev.v[5] += 0.5*v[5];
-    }
-  }
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>(), ii, ev);
 }
 
 template<class DeviceType>
 template<int NEIGHFLAG, int NEWTON_PAIR>
 KOKKOS_INLINE_FUNCTION
-void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz_atom(EV_FLOAT & /*ev*/, int i, int j,
-                                                               F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
-                                                               X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
+void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, int j,
+							  F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
+							  X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
 {
   Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
 
-  F_FLOAT v[6];
-
-  v[0] = delx*fx;
-  v[1] = dely*fy;
-  v[2] = delz*fz;
-  v[3] = delx*fy;
-  v[4] = delx*fz;
-  v[5] = dely*fz;
-
-  if (NEWTON_PAIR || i < nlocal) {
-    v_vatom(i,0) += 0.5*v[0];
-    v_vatom(i,1) += 0.5*v[1];
-    v_vatom(i,2) += 0.5*v[2];
-    v_vatom(i,3) += 0.5*v[3];
-    v_vatom(i,4) += 0.5*v[4];
-    v_vatom(i,5) += 0.5*v[5];
+  const F_FLOAT v0 = delx*fx;
+  const F_FLOAT v1 = dely*fy;
+  const F_FLOAT v2 = delz*fz;
+  const F_FLOAT v3 = delx*fy;
+  const F_FLOAT v4 = delx*fz;
+  const F_FLOAT v5 = dely*fz;
+  
+  if (vflag_global) {
+    if (NEWTON_PAIR) { // neigh half, newton on
+      ev.v[0] += v0;
+      ev.v[1] += v1;
+      ev.v[2] += v2;
+      ev.v[3] += v3;
+      ev.v[4] += v4;
+      ev.v[5] += v5;
+    } else { // neigh half, newton off
+      if (i < nlocal) {
+	ev.v[0] += 0.5*v0;
+	ev.v[1] += 0.5*v1;
+	ev.v[2] += 0.5*v2;
+	ev.v[3] += 0.5*v3;
+	ev.v[4] += 0.5*v4;
+	ev.v[5] += 0.5*v5;
+      }
+      if (j < nlocal) {
+	ev.v[0] += 0.5*v0;
+	ev.v[1] += 0.5*v1;
+	ev.v[2] += 0.5*v2;
+	ev.v[3] += 0.5*v3;
+	ev.v[4] += 0.5*v4;
+	ev.v[5] += 0.5*v5;
+      }
+    } 
   }
-  if (NEWTON_PAIR || j < nlocal) {
-    v_vatom(j,0) += 0.5*v[0];
-    v_vatom(j,1) += 0.5*v[1];
-    v_vatom(j,2) += 0.5*v[2];
-    v_vatom(j,3) += 0.5*v[3];
-    v_vatom(j,4) += 0.5*v[4];
-    v_vatom(j,5) += 0.5*v[5];
+  
+  if (vflag_atom) {
+    
+    if (NEWTON_PAIR || i < nlocal) {
+      v_vatom(i,0) += 0.5*v0;
+      v_vatom(i,1) += 0.5*v1;
+      v_vatom(i,2) += 0.5*v2;
+      v_vatom(i,3) += 0.5*v3;
+      v_vatom(i,4) += 0.5*v4;
+      v_vatom(i,5) += 0.5*v5;
+    }
+    if (NEWTON_PAIR || j < nlocal) {
+      v_vatom(j,0) += 0.5*v0;
+      v_vatom(j,1) += 0.5*v1;
+      v_vatom(j,2) += 0.5*v2;
+      v_vatom(j,3) += 0.5*v3;
+      v_vatom(j,4) += 0.5*v4;
+      v_vatom(j,5) += 0.5*v5;
+    }
+    
   }
+
 }
 
 namespace LAMMPS_NS {
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
index 4f98b00f2a..d2bd1d96d5 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
@@ -32,7 +32,7 @@ namespace LAMMPS_NS {
 template <class DeviceType>
 class FixNeighHistoryKokkos;
 
-template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
 struct TagPairGranHookeHistoryCompute {};
 
 template <class DeviceType>
@@ -47,23 +47,18 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory {
   void compute(int, int) override;
   void init_style() override;
 
-  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>, const int, EV_FLOAT &ev) const;
-  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int SHEARUPDATE>
+  void operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>, const int, EV_FLOAT &ev) const;
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int SHEARUPDATE>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,SHEARUPDATE>, const int) const;
+  void operator()(TagPairGranHookeHistoryCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,SHEARUPDATE>, const int) const;
 
-  template<int NEWTON_PAIR>
+  template<int NEIGHFLAG, int NEWTON_PAIR>
   KOKKOS_INLINE_FUNCTION
   void ev_tally_xyz(EV_FLOAT &ev, int i, int j,
                     F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
                     X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
-  template<int NEIGHFLAG, int NEWTON_PAIR>
-  KOKKOS_INLINE_FUNCTION
-  void ev_tally_xyz_atom(EV_FLOAT &ev, int i, int j,
-                         F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
-                         X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
 
  protected:
   typename AT::t_x_array_randomread x;

From 26f52f755288fc07b70853d436be4436c9d307c5 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Fri, 12 Jan 2024 12:54:17 -0600
Subject: [PATCH 009/336] enable base classes to support Kokkos style

---
 src/COLLOID/pair_lubricate.cpp           |  2 ++
 src/COLLOID/pair_lubricate.h             |  2 +-
 src/USER-SUMAN/pair_lubricate_Simple.cpp | 26 ++++++++++++++++--------
 src/USER-SUMAN/pair_lubricate_Simple.h   |  3 ++-
 4 files changed, 22 insertions(+), 11 deletions(-)

diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index 99a544cd7f..55a1a10317 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -56,6 +56,8 @@ PairLubricate::PairLubricate(LAMMPS *lmp) : Pair(lmp)
 
 PairLubricate::~PairLubricate()
 {
+  if (copymode) return;
+  
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h
index 8097eb76dd..6956293dbc 100644
--- a/src/COLLOID/pair_lubricate.h
+++ b/src/COLLOID/pair_lubricate.h
@@ -56,7 +56,7 @@ class PairLubricate : public Pair {
   double R0, RT0, RS0;
   double **cut_inner, **cut;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/USER-SUMAN/pair_lubricate_Simple.cpp b/src/USER-SUMAN/pair_lubricate_Simple.cpp
index 8eb7887bf2..187dddcdf7 100644
--- a/src/USER-SUMAN/pair_lubricate_Simple.cpp
+++ b/src/USER-SUMAN/pair_lubricate_Simple.cpp
@@ -30,9 +30,6 @@ See the README file in the top-level LAMMPS directory.
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
-#if 0
-#include "neigh_request.h"
-#endif
 #include "domain.h"
 #include "modify.h"
 #include "fix.h"
@@ -66,6 +63,13 @@ PairLubricateSimple::PairLubricateSimple(LAMMPS *lmp) : PairLubricate(lmp)
 
 /* ---------------------------------------------------------------------- */
 
+PairLubricateSimple::~PairLubricateSimple()
+{
+  if (copymode) return;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void PairLubricateSimple::compute(int eflag, int vflag)
 {
 	int i,j,ii,jj,inum,jnum,itype,jtype;
@@ -331,13 +335,7 @@ void PairLubricateSimple::init_style()
 		if (radius[i] == 0.0)
 			error->one(FLERR,"Pair lubricate/poly requires extended particles");
 
-#if 1
 	neighbor->add_request(this, NeighConst::REQ_FULL);
-#else
-	int irequest = neighbor->request(this,instance_me);
-	neighbor->requests[irequest]->half = 0;
-	neighbor->requests[irequest]->full = 1;
-#endif
 
 	// set the isotropic constants that depend on the volume fraction
 	// vol_T = total volume
@@ -396,3 +394,13 @@ void PairLubricateSimple::init_style()
 	Ef[1][0] = Ef[1][1] = Ef[1][2] = 0.0;
 	Ef[2][0] = Ef[2][1] = Ef[2][2] = 0.0;
 }
+
+/* ----------------------------------------------------------------------
+   allocate all arrays; overiding here so Kokkos can overide
+   ------------------------------------------------------------------------- */
+
+void PairLubricateSimple::allocate()
+{
+  printf("Inside PairLubricateSimple::allocate()\n");
+  PairLubricate::allocate();
+}
diff --git a/src/USER-SUMAN/pair_lubricate_Simple.h b/src/USER-SUMAN/pair_lubricate_Simple.h
index e6fd9fa231..46f7019b92 100644
--- a/src/USER-SUMAN/pair_lubricate_Simple.h
+++ b/src/USER-SUMAN/pair_lubricate_Simple.h
@@ -27,9 +27,10 @@ namespace LAMMPS_NS {
 class PairLubricateSimple : public PairLubricate {
  public:
   PairLubricateSimple(class LAMMPS *);
-  ~PairLubricateSimple() {}
+  ~PairLubricateSimple() override;
   void compute(int, int);
   void init_style();
+  void allocate() override;
 };
 
 }

From 8002f985dad8193b618866e68ac3f9f12f5d2743 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Wed, 24 Jan 2024 09:19:00 -0600
Subject: [PATCH 010/336] enable half neighlist + kk support; correct except
 for neighbor list difference...

---
 src/USER-SUMAN/pair_lubricate_Simple.cpp      | 639 ++++++++-------
 .../pair_lubricate_Simple_kokkos.cpp          | 770 ++++++++++++++++++
 src/USER-SUMAN/pair_lubricate_Simple_kokkos.h | 129 +++
 3 files changed, 1227 insertions(+), 311 deletions(-)
 create mode 100644 src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
 create mode 100644 src/USER-SUMAN/pair_lubricate_Simple_kokkos.h

diff --git a/src/USER-SUMAN/pair_lubricate_Simple.cpp b/src/USER-SUMAN/pair_lubricate_Simple.cpp
index 187dddcdf7..68b5126048 100644
--- a/src/USER-SUMAN/pair_lubricate_Simple.cpp
+++ b/src/USER-SUMAN/pair_lubricate_Simple.cpp
@@ -58,7 +58,7 @@ enum{EDGE,CONSTANT,VARIABLE};
 
 PairLubricateSimple::PairLubricateSimple(LAMMPS *lmp) : PairLubricate(lmp)
 {
-	no_virial_fdotr_compute = 1;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -72,243 +72,258 @@ PairLubricateSimple::~PairLubricateSimple()
 
 void PairLubricateSimple::compute(int eflag, int vflag)
 {
-	int i,j,ii,jj,inum,jnum,itype,jtype;
-	double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
-	double rsq,r,h_sep,beta0,beta1,radi,radj;
-	double vr1,vr2,vr3,vnnr,vn1,vn2,vn3;
-	double vt1,vt2,vt3;
-	int *ilist,*jlist,*numneigh,**firstneigh;
-	double lamda[3],vstream[3];
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
+  double rsq,r,h_sep,beta0,beta1,radi,radj;
+  double vr1,vr2,vr3,vnnr,vn1,vn2,vn3;
+  double vt1,vt2,vt3;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double lamda[3],vstream[3];
+  
+  double vxmu2f = force->vxmu2f;
+  
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+  
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double **omega = atom->omega;
+  double **torque = atom->torque;
+  double *radius = atom->radius;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+  
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+  
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    radi = radius[i];
+    
+    // Drag contribution to force and torque due to isotropic terms
+    // Drag contribution to stress from isotropic RS0
+    
+    if (flagfld) {
 
-	double vxmu2f = force->vxmu2f;
-
-	if (eflag || vflag) ev_setup(eflag,vflag);
-	else evflag = vflag_fdotr = 0;
-
-	double **x = atom->x;
-	double **v = atom->v;
-	double **f = atom->f;
-	double **omega = atom->omega;
-	double **torque = atom->torque;
-	double *radius = atom->radius;
-	int *type = atom->type;
-	int nlocal = atom->nlocal;
-	int newton_pair = force->newton_pair;
-
-	inum = list->inum;
-	ilist = list->ilist;
-	numneigh = list->numneigh;
-	firstneigh = list->firstneigh;
-
-
-	for (ii = 0; ii < inum; ii++) {
-		i = ilist[ii];
-		xtmp = x[i][0];
-		ytmp = x[i][1];
-		ztmp = x[i][2];
-		itype = type[i];
-		jlist = firstneigh[i];
-		jnum = numneigh[i];
-		radi = radius[i];
-
-		// Drag contribution to force and torque due to isotropic terms
-		// Drag contribution to stress from isotropic RS0
-
-		if (flagfld) {
-
-			domain->x2lamda(x[i],lamda);
-			double *h_rate = domain->h_rate;
-			double *h_ratelo = domain->h_ratelo;
-			vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] +
-				h_rate[4]*lamda[2] + h_ratelo[0];
-			vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1];
-			vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2];
-
-
-			R0  = 6.0*MY_PI*mu;
-			RT0 = 8.0*MY_PI*mu;
-			RS0 = 20.0/3.0*MY_PI*mu;
-
-			f[i][0] += vxmu2f*R0*radi*(vstream[0]-v[i][0]);
-			f[i][1] += vxmu2f*R0*radi*(vstream[1]-v[i][1]);
-			f[i][2] += vxmu2f*R0*radi*(vstream[2]-v[i][2]);
-
-			const double radi3 = radi*radi*radi;
-
-			torque[i][0] -= vxmu2f*RT0*radi3*(omega[i][0]+0.5*h_rate[3]/domain->zprd);
-			torque[i][1] -= vxmu2f*RT0*radi3*(omega[i][1]-0.5*h_rate[4]/domain->zprd);
-			torque[i][2] -= vxmu2f*RT0*radi3*(omega[i][2]+0.5*h_rate[5]/domain->yprd);
-			// Ef = (grad(vstream) + (grad(vstream))^T) / 2
-			// set Ef from h_rate in strain units
-			if(shearing){
-				Ef[0][0] = h_rate[0]/domain->xprd;
-				Ef[1][1] = h_rate[1]/domain->yprd;
-				Ef[2][2] = h_rate[2]/domain->zprd;
-				Ef[0][1] = Ef[1][0] = 0.5 * h_rate[5]/domain->yprd;
-				Ef[0][2] = Ef[2][0] = 0.5 * h_rate[4]/domain->zprd;
-				Ef[1][2] = Ef[2][1] = 0.5 * h_rate[3]/domain->zprd;
-
-
-				if (vflag_either) {
-					double vRS0 = -vxmu2f * RS0*radi3;
-					v_tally_tensor(i,i,nlocal,newton_pair,
-							vRS0*Ef[0][0],vRS0*Ef[1][1],vRS0*Ef[2][2],
-							vRS0*Ef[0][1],vRS0*Ef[0][2],vRS0*Ef[1][2]);
-				}
-			}
-
-		}
-
-		if (!flagHI)continue;
-
-		for (jj = 0; jj < jnum; jj++) {
-			j = jlist[jj];
-			j &= NEIGHMASK;
-
-			delx = xtmp - x[j][0];
-			dely = ytmp - x[j][1];
-			delz = ztmp - x[j][2];
-			rsq = delx*delx + dely*dely + delz*delz;
-			jtype = type[j];
-			radj = atom->radius[j];
-			double radsum = radi+radj; //Sum of two particle's radii
-			
-			if (rsq < cutsq[itype][jtype] and rsq < (1.45*1.45*radsum*radsum) ) {
-				r = sqrt(rsq);
-
-
-				// scalar resistances XA and YA
-
-				h_sep = r - radsum;
-
-				// if less than the minimum gap use the minimum gap instead
-
-				if (r < cut_inner[itype][jtype]*radsum) //Scaled inner cutoff by particle radii
-					h_sep = cut_inner[itype][jtype]*radsum - radsum;
-
-				double hinv,lhinv,XA11=0.0,YA11=0.0,YB11=0.0,YC12=0.0,ws[3],wd[3],nx,ny,nz;
-				ws[0] = (omega[i][0]+omega[j][0])/2.0;
-				ws[1] = (omega[i][1]+omega[j][1])/2.0;
-				ws[2] = (omega[i][2]+omega[j][2])/2.0;
-
-				wd[0] = (omega[i][0]-omega[j][0])/2.0;
-				wd[1] = (omega[i][1]-omega[j][1])/2.0;
-				wd[2] = (omega[i][2]-omega[j][2])/2.0;
-
-				nx=-delx/r;ny=-dely/r;nz=-delz/r;
-
-
-				hinv=(radi+radj)/(2.0*h_sep);
-				lhinv=log(hinv);
-				
-				if(lhinv < 0) error->all(FLERR,"Using pair lubricate with cutoff problem: log(1/h) is negative");
-
-				beta0=radj/radi;
-				beta1=1.0+beta0;
-
-				double b0p2,b1p2,b1p3,mupradi;
-				b0p2=beta0*beta0;
-				b1p2=beta1*beta1;
-				b1p3=beta1*b1p2;
-				mupradi=mu*MY_PI*radi;
-
-				// scalar resistances
-				if (flaglog) {
-					XA11=6.0*mupradi*( hinv*2.0*b0p2 + lhinv*beta0*(1.0+ 7.0*beta0+ b0p2 )/5.0 )/b1p3;
-					YA11=1.6*mupradi*lhinv*beta0*(2.0+beta0+2.0*b0p2)/b1p3;
-					YB11=-0.8*mupradi*radi*lhinv*beta0*(4.0+beta0)/b1p2;
-					YC12=0.8*mupradi*radi*radi*lhinv*b0p2/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
-				} 
-				else  XA11=12.0*mupradi*hinv*b0p2/b1p3;
-
-
-
-				/*
-				   if (flaglog) {
-				   XA11=6.0*MY_PI*mu*radi*( hinv*2.0*pow(beta0,2.0) + lhinv*beta0*(1.0+ 7.0*beta0+ beta0*beta0)/5.0 )/pow(beta1,3.0);
-				   YA11=1.6*MY_PI*mu*radi*lhinv*beta0*(2.0+beta0+2.0*beta0*beta0)/pow(beta1,3.0);
-				   YB11=-0.8*MY_PI*mu*radi*radi*lhinv*beta0*(4.0+beta0)/(beta1*beta1);
-				   YC12=0.8*MY_PI*mu*pow(radi,3.0)*lhinv*beta0*beta0/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
-				   } 
-				   else  XA11=12*MY_PI*mu*radi*hinv*pow(beta0,2.0)/pow(beta1,3.0);
-				   */
-				// Relative velocity components U^2-U^1
-				vr1 = v[j][0] - v[i][0];
-				vr2 = v[j][1] - v[i][1];
-				vr3 = v[j][2] - v[i][2];
-
-				// normal component (vr.n)n
-
-				vnnr = vr1*nx + vr2*ny + vr3*nz;
-				vn1 = vnnr*nx;
-				vn2 = vnnr*ny;
-				vn3 = vnnr*nz;
-
-				// tangential component vr - (vr.n)n
-
-				vt1 = vr1 - vn1;
-				vt2 = vr2 - vn2;
-				vt3 = vr3 - vn3;
-
-				// force due to squeeze type motion
-				//f=XA11 nn dot vr
-				fx  = XA11*vn1;
-				fy  = XA11*vn2;
-				fz  = XA11*vn3;
-
-
-				// force due to all shear kind of motions
-
-				if (flaglog) {
-					double ybfac=(1.0-beta0*(1.0+4.0*beta0)/(4.0+beta0))*YB11;
-					//f+=YA11*vt1-(r1+r2)*YA11*ws cross n + ybfac* wd cross n
-					fx = fx + YA11*(vt1-(radi+radj)*(ws[1]*nz-ws[2]*ny))+ybfac*(wd[1]*nz-wd[2]*ny);
-					fy = fy + YA11*(vt2-(radi+radj)*(ws[2]*nx-ws[0]*nz))+ybfac*(wd[2]*nx-wd[0]*nz);
-					fz = fz + YA11*(vt3-(radi+radj)*(ws[0]*ny-ws[1]*nx))+ybfac*(wd[0]*ny-wd[1]*nx);
-				}
-
-				// scale forces for appropriate units
-
-				fx *= vxmu2f;
-				fy *= vxmu2f;
-				fz *= vxmu2f;
-
-				// add to total force
-
-				f[i][0] += fx;
-				f[i][1] += fy;
-				f[i][2] += fz;
-
-				// torque due to this force
-
-				if (flaglog) {
-					double wsdotn,wddotn;
-					wsdotn=ws[0]*nx+ws[1]*ny+ws[2]*nz;
-					wddotn=wd[0]*nx+wd[1]*ny+wd[2]*nz;
-
-					//squeeze+shear+pump contributions to torque
-					//YB11*(vr cross n + (r1+r2)* tang(ws)) +YC12*(1-4/beta)*tang(wd)
-					tx = YB11*(vr2*nz -vr3*ny + (radi+radj)*(ws[0]-wsdotn*nx)) + YC12*(wd[0]-wddotn*nx);
-					ty = YB11*(vr3*nx -vr1*nz + (radi+radj)*(ws[1]-wsdotn*ny)) + YC12*(wd[1]-wddotn*ny);
-					tz = YB11*(vr1*ny -vr2*nx + (radi+radj)*(ws[2]-wsdotn*nz)) + YC12*(wd[2]-wddotn*nz);
-
-					torque[i][0] += vxmu2f*tx;
-					torque[i][1] += vxmu2f*ty;
-					torque[i][2] += vxmu2f*tz;
-				}
-
-				// set j = nlocal so that only I gets tallied
-
-				if (evflag) ev_tally_xyz(i,nlocal,nlocal,0,0.0,0.0,fx,fy,fz,delx,dely,delz);
-				//
-				//Add up stresslet for particle i
-				//v_tally_tensor(i,nlocal,nlocal,newton_pair,fx*delx,fy*dely,fz*delz,
-				//0.5*(fx*dely+fy*delx),0.5*(fx*delz+fz*delx),0.5*(fy*delz+fz*dely));
-
-			}
-		}
+      domain->x2lamda(x[i],lamda);
+      double *h_rate = domain->h_rate;
+      double *h_ratelo = domain->h_ratelo;
+      vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] +
+	h_rate[4]*lamda[2] + h_ratelo[0];
+      vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1];
+      vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2];
+      
+      
+      R0  = 6.0*MY_PI*mu;
+      RT0 = 8.0*MY_PI*mu;
+      RS0 = 20.0/3.0*MY_PI*mu;
+      
+      f[i][0] += vxmu2f*R0*radi*(vstream[0]-v[i][0]);
+      f[i][1] += vxmu2f*R0*radi*(vstream[1]-v[i][1]);
+      f[i][2] += vxmu2f*R0*radi*(vstream[2]-v[i][2]);
+      
+      const double radi3 = radi*radi*radi;
+      
+      torque[i][0] -= vxmu2f*RT0*radi3*(omega[i][0]+0.5*h_rate[3]/domain->zprd);
+      torque[i][1] -= vxmu2f*RT0*radi3*(omega[i][1]-0.5*h_rate[4]/domain->zprd);
+      torque[i][2] -= vxmu2f*RT0*radi3*(omega[i][2]+0.5*h_rate[5]/domain->yprd);
+      
+      // Ef = (grad(vstream) + (grad(vstream))^T) / 2
+      // set Ef from h_rate in strain units
+      if(shearing){
+	Ef[0][0] = h_rate[0]/domain->xprd;
+	Ef[1][1] = h_rate[1]/domain->yprd;
+	Ef[2][2] = h_rate[2]/domain->zprd;
+	Ef[0][1] = Ef[1][0] = 0.5 * h_rate[5]/domain->yprd;
+	Ef[0][2] = Ef[2][0] = 0.5 * h_rate[4]/domain->zprd;
+	Ef[1][2] = Ef[2][1] = 0.5 * h_rate[3]/domain->zprd;
+	
+	if (vflag_either) {
+	  double vRS0 = -vxmu2f* RS0*radi3;
+	  v_tally_tensor(i,i,nlocal,newton_pair,
+	   		 vRS0*Ef[0][0],vRS0*Ef[1][1],vRS0*Ef[2][2],
+	   		 vRS0*Ef[0][1],vRS0*Ef[0][2],vRS0*Ef[1][2]);
 	}
+      }
 
+    }
+
+    if (!flagHI)continue;
+    
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+      radj = atom->radius[j];
+      double radsum = radi+radj; //Sum of two particle's radii
+      
+      if (rsq < cutsq[itype][jtype] and rsq < (1.45*1.45*radsum*radsum) ) {
+	r = sqrt(rsq);
+
+	// scalar resistances XA and YA
+	
+	h_sep = r - radsum;
+	
+	// if less than the minimum gap use the minimum gap instead
+	
+	if (r < cut_inner[itype][jtype]*radsum) //Scaled inner cutoff by particle radii
+	  h_sep = cut_inner[itype][jtype]*radsum - radsum;
+	
+	double hinv,lhinv,XA11=0.0,YA11=0.0,YB11=0.0,YC12=0.0,ws[3],wd[3],nx,ny,nz;
+	ws[0] = (omega[i][0]+omega[j][0])/2.0;
+	ws[1] = (omega[i][1]+omega[j][1])/2.0;
+	ws[2] = (omega[i][2]+omega[j][2])/2.0;
+	
+	wd[0] = (omega[i][0]-omega[j][0])/2.0;
+	wd[1] = (omega[i][1]-omega[j][1])/2.0;
+	wd[2] = (omega[i][2]-omega[j][2])/2.0;
+	
+	nx=-delx/r;ny=-dely/r;nz=-delz/r;
+	
+	
+	hinv=(radi+radj)/(2.0*h_sep);
+	lhinv=log(hinv);
+	
+	if(lhinv < 0) error->all(FLERR,"Using pair lubricate with cutoff problem: log(1/h) is negative");
+	
+	beta0=radj/radi;
+	beta1=1.0+beta0;
+	
+	double b0p2,b1p2,b1p3,mupradi;
+	b0p2=beta0*beta0;
+	b1p2=beta1*beta1;
+	b1p3=beta1*b1p2;
+	mupradi=mu*MY_PI*radi;
+	
+	// scalar resistances
+	if (flaglog) {
+	  XA11=6.0*mupradi*( hinv*2.0*b0p2 + lhinv*beta0*(1.0+ 7.0*beta0+ b0p2 )/5.0 )/b1p3;
+	  YA11=1.6*mupradi*lhinv*beta0*(2.0+beta0+2.0*b0p2)/b1p3;
+	  YB11=-0.8*mupradi*radi*lhinv*beta0*(4.0+beta0)/b1p2;
+	  YC12=0.8*mupradi*radi*radi*lhinv*b0p2/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
+	} 
+	else  XA11=12.0*mupradi*hinv*b0p2/b1p3;
+	
+	
+	
+	/*
+	  if (flaglog) {
+	  XA11=6.0*MY_PI*mu*radi*( hinv*2.0*pow(beta0,2.0) + lhinv*beta0*(1.0+ 7.0*beta0+ beta0*beta0)/5.0 )/pow(beta1,3.0);
+	  YA11=1.6*MY_PI*mu*radi*lhinv*beta0*(2.0+beta0+2.0*beta0*beta0)/pow(beta1,3.0);
+	  YB11=-0.8*MY_PI*mu*radi*radi*lhinv*beta0*(4.0+beta0)/(beta1*beta1);
+	  YC12=0.8*MY_PI*mu*pow(radi,3.0)*lhinv*beta0*beta0/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
+	  } 
+	  else  XA11=12*MY_PI*mu*radi*hinv*pow(beta0,2.0)/pow(beta1,3.0);
+	*/
+	// Relative velocity components U^2-U^1
+	vr1 = v[j][0] - v[i][0];
+	vr2 = v[j][1] - v[i][1];
+	vr3 = v[j][2] - v[i][2];
+	
+	// normal component (vr.n)n
+	
+	vnnr = vr1*nx + vr2*ny + vr3*nz;
+	vn1 = vnnr*nx;
+	vn2 = vnnr*ny;
+	vn3 = vnnr*nz;
+	
+	// tangential component vr - (vr.n)n
+	
+	vt1 = vr1 - vn1;
+	vt2 = vr2 - vn2;
+	vt3 = vr3 - vn3;
+	
+	// force due to squeeze type motion
+	//f=XA11 nn dot vr
+	fx  = XA11*vn1;
+	fy  = XA11*vn2;
+	fz  = XA11*vn3;
+	
+	
+	// force due to all shear kind of motions
+	
+	if (flaglog) {
+	  double ybfac=(1.0-beta0*(1.0+4.0*beta0)/(4.0+beta0))*YB11;
+	  //f+=YA11*vt1-(r1+r2)*YA11*ws cross n + ybfac* wd cross n
+	  fx = fx + YA11*(vt1-(radi+radj)*(ws[1]*nz-ws[2]*ny))+ybfac*(wd[1]*nz-wd[2]*ny);
+	  fy = fy + YA11*(vt2-(radi+radj)*(ws[2]*nx-ws[0]*nz))+ybfac*(wd[2]*nx-wd[0]*nz);
+	  fz = fz + YA11*(vt3-(radi+radj)*(ws[0]*ny-ws[1]*nx))+ybfac*(wd[0]*ny-wd[1]*nx);
+	}
+	
+	// scale forces for appropriate units
+	
+	fx *= vxmu2f;
+	fy *= vxmu2f;
+	fz *= vxmu2f;
+	
+	// add to total force
+	
+	f[i][0] += fx;
+	f[i][1] += fy;
+	f[i][2] += fz;
+
+	if(newton_pair || j < nlocal) {
+	  f[j][0] -= fx;
+	  f[j][1] -= fy;
+	  f[j][2] -= fz;
+	}
+	
+	// torque due to this force
+	
+	if (flaglog) {
+	  double wsdotn,wddotn;
+	  wsdotn=ws[0]*nx+ws[1]*ny+ws[2]*nz;
+	  wddotn=wd[0]*nx+wd[1]*ny+wd[2]*nz;
+	  
+	  //squeeze+shear+pump contributions to torque
+	  //YB11*(vr cross n + (r1+r2)* tang(ws)) +YC12*(1-4/beta)*tang(wd)
+	  double tx = YB11*(vr2*nz -vr3*ny + (radi+radj)*(ws[0]-wsdotn*nx));
+	  double ty = YB11*(vr3*nx -vr1*nz + (radi+radj)*(ws[1]-wsdotn*ny));
+	  double tz = YB11*(vr1*ny -vr2*nx + (radi+radj)*(ws[2]-wsdotn*nz));
+
+	  double ttx = YC12*(wd[0]-wddotn*nx);
+	  double tty = YC12*(wd[1]-wddotn*ny);
+	  double ttz = YC12*(wd[2]-wddotn*nz);
+	  
+	  torque[i][0] += vxmu2f * (tx + ttx);
+	  torque[i][1] += vxmu2f * (ty + tty);
+	  torque[i][2] += vxmu2f * (tz + ttz);
+
+	  if(newton_pair || j < nlocal) {
+	    torque[j][0] += vxmu2f * (tx - ttx);
+	    torque[j][1] += vxmu2f * (ty - tty);
+	    torque[j][2] += vxmu2f * (tz - ttz);
+	  }
+	}
+	
+	// set j = nlocal so that only I gets tallied
+	
+	if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,fx,fy,fz,delx,dely,delz);
+	//
+	//Add up stresslet for particle i
+	//v_tally_tensor(i,nlocal,nlocal,newton_pair,fx*delx,fy*dely,fz*delz,
+	//0.5*(fx*dely+fy*delx),0.5*(fx*delz+fz*delx),0.5*(fy*delz+fz*dely));
+	
+      }
+    }
+
+  }
+  
 }
 
 /* ----------------------------------------------------------------------
@@ -317,82 +332,84 @@ void PairLubricateSimple::compute(int eflag, int vflag)
 
 void PairLubricateSimple::init_style()
 {
-	if (force->newton_pair == 1)
-		error->all(FLERR,"Pair lubricate/poly requires newton pair off");
-	if (comm->ghost_velocity == 0)
-		error->all(FLERR,
-				"Pair lubricate/poly requires ghost atoms store velocity");
-	if (!atom->sphere_flag)
-		error->all(FLERR,"Pair lubricate/poly requires atom style sphere");
-
-	// ensure all particles are finite-size
-	// for pair hybrid, should limit test to types using the pair style
-
-	double *radius = atom->radius;
-	int nlocal = atom->nlocal;
-
-	for (int i = 0; i < nlocal; i++)
-		if (radius[i] == 0.0)
-			error->one(FLERR,"Pair lubricate/poly requires extended particles");
-
-	neighbor->add_request(this, NeighConst::REQ_FULL);
-
-	// set the isotropic constants that depend on the volume fraction
-	// vol_T = total volume
-
-	// check for fix deform, if exists it must use "remap v"
-	// If box will change volume, set appropriate flag so that volume
-	// and v.f. corrections are re-calculated at every step.
-
-	// Ranga: Volume fraction correction unnecessary for our purposes
-	// if available volume is different from box volume
-	// due to walls, set volume appropriately; if walls will
-	// move, set appropriate flag so that volume and v.f. corrections
-	// are re-calculated at every step.
-
-	shearing = flagdeform = flagwall = 0;
-	for (int i = 0; i < modify->nfix; i++){
-		if (strcmp(modify->fix[i]->style,"deform") == 0) {
-			shearing = flagdeform = 1;
-			if (((FixDeform *) modify->fix[i])->remapflag != V_REMAP)
-				error->all(FLERR,"Using pair lubricate with inconsistent "
-						"fix deform remap option");
-		}
-		if (strstr(modify->fix[i]->style,"wall") != NULL) {
-			if (flagwall)
-				error->all(FLERR,
-						"Cannot use multiple fix wall commands with "
-						"pair lubricate/poly");
-			flagwall = 1; // Walls exist
-			wallfix = (FixWall *) modify->fix[i];
-			if (wallfix->xflag) flagwall = 2; // Moving walls exist
-		}
-
-		if (strstr(modify->fix[i]->style,"wall") != NULL){
-			flagwall = 1; // Walls exist
-			if (((FixWall *) modify->fix[i])->xflag ) {
-				flagwall = 2; // Moving walls exist
-				wallfix = (FixWall *) modify->fix[i];
-			}
-		}
-	}
-
-	// check for fix deform, if exists it must use "remap v"
-
-	shearing = 0;
-	for (int i = 0; i < modify->nfix; i++)
-		if (strcmp(modify->fix[i]->style,"deform") == 0) {
-			shearing = 1;
-			if (((FixDeform *) modify->fix[i])->remapflag != V_REMAP)
-				error->all(FLERR,"Using pair lubricate/poly with inconsistent "
-						"fix deform remap option");
-		}
-
-	// set Ef = 0 since used whether shearing or not
-
-	Ef[0][0] = Ef[0][1] = Ef[0][2] = 0.0;
-	Ef[1][0] = Ef[1][1] = Ef[1][2] = 0.0;
-	Ef[2][0] = Ef[2][1] = Ef[2][2] = 0.0;
+  if (force->newton_pair == 1)
+    error->all(FLERR,"Pair lubricate/poly requires newton pair off");
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR,
+	       "Pair lubricate/poly requires ghost atoms store velocity");
+  if (!atom->sphere_flag)
+    error->all(FLERR,"Pair lubricate/poly requires atom style sphere");
+  
+  // ensure all particles are finite-size
+  // for pair hybrid, should limit test to types using the pair style
+  
+  double *radius = atom->radius;
+  int nlocal = atom->nlocal;
+  
+  for (int i = 0; i < nlocal; i++)
+    if (radius[i] == 0.0)
+      error->one(FLERR,"Pair lubricate/poly requires extended particles");
+  
+  // CHRIS:: IMPORTANT :: support for half list was added
+  //neighbor->add_request(this, NeighConst::REQ_FULL);
+  neighbor->add_request(this);
+  
+  // set the isotropic constants that depend on the volume fraction
+  // vol_T = total volume
+  
+  // check for fix deform, if exists it must use "remap v"
+  // If box will change volume, set appropriate flag so that volume
+  // and v.f. corrections are re-calculated at every step.
+  
+  // Ranga: Volume fraction correction unnecessary for our purposes
+  // if available volume is different from box volume
+  // due to walls, set volume appropriately; if walls will
+  // move, set appropriate flag so that volume and v.f. corrections
+  // are re-calculated at every step.
+  
+  shearing = flagdeform = flagwall = 0;
+  for (int i = 0; i < modify->nfix; i++){
+    if (strcmp(modify->fix[i]->style,"deform") == 0 || strcmp(modify->fix[i]->style,"deform/kk") == 0) {
+      shearing = flagdeform = 1;
+      if (((FixDeform *) modify->fix[i])->remapflag != V_REMAP)
+	error->all(FLERR,"Using pair lubricate with inconsistent "
+		   "fix deform remap option");
+    }
+    if (strstr(modify->fix[i]->style,"wall") != NULL) {
+      if (flagwall)
+	error->all(FLERR,
+		   "Cannot use multiple fix wall commands with "
+		   "pair lubricate/poly");
+      flagwall = 1; // Walls exist
+      wallfix = (FixWall *) modify->fix[i];
+      if (wallfix->xflag) flagwall = 2; // Moving walls exist
+    }
+    
+    if (strstr(modify->fix[i]->style,"wall") != NULL){
+      flagwall = 1; // Walls exist
+      if (((FixWall *) modify->fix[i])->xflag ) {
+	flagwall = 2; // Moving walls exist
+	wallfix = (FixWall *) modify->fix[i];
+      }
+    }
+  }
+  
+  // check for fix deform, if exists it must use "remap v"
+  
+  shearing = 0; // then why set it above??
+  for (int i = 0; i < modify->nfix; i++)
+    if (strcmp(modify->fix[i]->style,"deform") == 0 || strcmp(modify->fix[i]->style,"deform/kk") == 0) {
+      shearing = 1;
+      if (((FixDeform *) modify->fix[i])->remapflag != V_REMAP)
+	error->all(FLERR,"Using pair lubricate/poly with inconsistent "
+		   "fix deform remap option");
+    }
+  
+  // set Ef = 0 since used whether shearing or not
+  
+  Ef[0][0] = Ef[0][1] = Ef[0][2] = 0.0;
+  Ef[1][0] = Ef[1][1] = Ef[1][2] = 0.0;
+  Ef[2][0] = Ef[2][1] = Ef[2][2] = 0.0;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
new file mode 100644
index 0000000000..d135a90808
--- /dev/null
+++ b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
@@ -0,0 +1,770 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_lubricate_Simple_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "error.h"
+#include "fix.h"
+#include "fix_wall.h"
+#include "force.h"
+#include "input.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "math_special_kokkos.h"
+#include "memory_kokkos.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecialKokkos;
+
+// same as fix_wall.cpp
+
+enum { EDGE, CONSTANT, VARIABLE };
+
+//#define _NO_RANDOM
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLubricateSimpleKokkos<DeviceType>::PairLubricateSimpleKokkos(LAMMPS *lmp) : PairLubricateSimple(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  domainKK = (DomainKokkos *) domain;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | V_MASK | F_MASK | OMEGA_MASK | TORQUE_MASK | TYPE_MASK | VIRIAL_MASK | RADIUS_MASK;
+  datamask_modify = F_MASK | TORQUE_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairLubricateSimpleKokkos<DeviceType>::~PairLubricateSimpleKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cut_inner,cut_inner);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLubricateSimpleKokkos<DeviceType>::init_style()
+{
+  printf("Inside PairLubricateSimpleKokkos::init_style()\n");
+  PairLubricateSimple::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  //  auto request = neighbor->add_request(this, NeighConst::REQ_FULL);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  //if (neighflag == FULL) request->enable_full();
+  // if (neighflag != FULL)
+  //   error->all(FLERR,"Must use full neighbor list style with lubricate/simple/kk");
+  printf("Leaving PairLubricateSimpleKokkos::init_style()  shearing= %i\n",shearing);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLubricateSimpleKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{ 
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+  
+  // reallocate per-atom arrays if necessary
+
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_cut_inner.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK | TORQUE_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  omega = atomKK->k_omega.view<DeviceType>();
+  torque = atomKK->k_torque.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  radius = atomKK->k_radius.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  vxmu2f = force->vxmu2f;
+
+  // loop over neighbors of my atoms
+
+  int inum = list->inum;
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  copymode = 1;
+
+  // FLD contribution to force  & torque
+
+  R0  = 6.0*MY_PI*mu;
+  RT0 = 8.0*MY_PI*mu;
+  RS0 = 20.0/3.0*MY_PI*mu;
+
+  h_rate = domainKK->h_rate;
+  h_ratelo = domainKK->h_ratelo;
+
+  xprd = domainKK->xprd;
+  yprd = domainKK->yprd;
+  zprd = domainKK->zprd;
+  
+  if(flagfld) {
+
+    if(shearing) {
+      double *h_rate = domainKK->h_rate;
+      Ef[0][0] = h_rate[0]/xprd;
+      Ef[1][1] = h_rate[1]/yprd;
+      Ef[2][2] = h_rate[2]/zprd;
+      Ef[0][1] = Ef[1][0] = 0.5 * h_rate[5]/yprd;
+      Ef[0][2] = Ef[2][0] = 0.5 * h_rate[4]/zprd;
+      Ef[1][2] = Ef[2][1] = 0.5 * h_rate[3]/zprd;
+      // needs to be a k_Ef
+    }
+    
+    EV_FLOAT ev;
+
+    // printf("pair::compute()  flagfld= %i  shearing= %i  nlocal= %i  inum= %i  vxmu2f= %f  prd= %f %f %f\n",flagfld,shearing,atom->nlocal,inum,vxmu2f,xprd,yprd,zprd);
+    // printf("                 h_rate= %f %f %f %f %f %f\n",h_rate[0],h_rate[1],h_rate[2],h_rate[3],h_rate[4],h_rate[5]);
+    // printf("                 h_ratelo= %f %f %f\n",h_ratelo[0],h_ratelo[1],h_ratelo[2]);
+    // printf("                 Ef= %f %f %f %f %f %f\n",Ef[0][0],Ef[1][1],Ef[2][2],Ef[0][1],Ef[0][2],Ef[1][2]);
+    
+#if 1
+    domainKK->x2lamda(atom->nlocal);
+    if(shearing && vflag_either) {
+      if (neighflag == HALF) {
+	if(newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALF, 1, 1> >(0,nlocal),*this,ev);
+	else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALF, 0, 1> >(0,nlocal),*this,ev);
+      } else if (neighflag == HALFTHREAD) {
+	if(newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALFTHREAD, 1, 1> >(0,nlocal),*this,ev);
+	else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALFTHREAD, 0, 1> >(0,nlocal),*this,ev);
+      } else if (neighflag == FULL) {
+	if(newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<FULL, 1, 1> >(0,nlocal),*this,ev);
+	else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<FULL, 0, 1> >(0,nlocal),*this,ev);
+      }      
+    } else { // value of NEWTON_PAIR not used, so just 0
+      if (neighflag == HALF) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALF, 0, 0> >(0,nlocal),*this);
+      else if (neighflag == HALFTHREAD) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALFTHREAD, 0, 0> >(0,nlocal),*this);
+      else if (neighflag == FULL) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<FULL, 0, 0> >(0,nlocal),*this);
+    }
+    domainKK->lamda2x(atom->nlocal);
+
+    if (vflag_global) {
+      virial[0] += ev.v[0];
+      virial[1] += ev.v[1];
+      virial[2] += ev.v[2];
+      virial[3] += ev.v[3];
+      virial[4] += ev.v[4];
+      virial[5] += ev.v[5];
+    }
+#endif
+  }
+
+  EV_FLOAT ev;
+
+  if(flagHI) {
+  
+    if (flagfld) { // FLAGFLD == 1
+      if (vflag_either) { // VFLAG == 1
+	if (neighflag == HALF) {
+	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,1,1,1> >(0,inum),*this,ev);
+	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,0,1,1> >(0,inum),*this,ev);
+	} else if (neighflag == HALFTHREAD) {
+	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,1,1,1> >(0,inum),*this,ev);
+	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,0,1,1> >(0,inum),*this,ev);
+	} else if (neighflag == FULL) {
+	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,1,1,1> >(0,inum),*this,ev);
+	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,0,1,1> >(0,inum),*this,ev);
+	}
+      } else {  // VFLAG==0
+	if (neighflag == HALF) {
+	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,1,0,1> >(0,inum),*this);
+	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,0,0,1> >(0,inum),*this);
+	} else if (neighflag == HALFTHREAD) {
+	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,1,0,1> >(0,inum),*this);
+	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,0,0,1> >(0,inum),*this);
+	} else if (neighflag == FULL) {
+	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,1,0,1> >(0,inum),*this);
+	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,0,0,1> >(0,inum),*this);
+	}
+      }
+    } else { // FLAGFLD == 0
+      if (evflag) { // VFLAG== 1
+	if (neighflag == HALF) {
+	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,1,1,0> >(0,inum),*this,ev);
+	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,0,1,0> >(0,inum),*this,ev);
+	} else if (neighflag == HALFTHREAD) {
+	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,1,1,0> >(0,inum),*this,ev);
+	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,0,1,0> >(0,inum),*this,ev);
+	} else if (neighflag == FULL) {
+	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,1,1,0> >(0,inum),*this,ev);
+	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,0,1,0> >(0,inum),*this,ev);
+	}
+      } else { // VFLAG == 0
+	if (neighflag == HALF) {
+	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,1,0,0> >(0,inum),*this);
+	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,0,0,0> >(0,inum),*this);
+	} else if (neighflag == HALFTHREAD) {
+	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,1,0,0> >(0,inum),*this);
+	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,0,0,0> >(0,inum),*this);
+	} else if (neighflag == FULL) {
+	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,1,0,0> >(0,inum),*this);
+	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,0,0,0> >(0,inum),*this);
+	}
+      }
+    }
+    
+    if (vflag_global) {
+      virial[0] += ev.v[0];
+      virial[1] += ev.v[1];
+      virial[2] += ev.v[2];
+      virial[3] += ev.v[3];
+      virial[4] += ev.v[4];
+      virial[5] += ev.v[5];
+    }
+
+  } // if(flagHI)
+  
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+  
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
+KOKKOS_INLINE_FUNCTION
+void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleComputeFLD<NEIGHFLAG, NEWTON_PAIR, SHEARING>, const int ii, EV_FLOAT &ev) const {
+  
+  // The f and torque arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
+  
+  const int i = d_ilist[ii];
+  const LMP_FLOAT radi = radius[i];
+
+  LMP_FLOAT vstream[3];
+  vstream[0] = h_rate[0]*x(i,0) + h_rate[5]*x(i,1) + h_rate[4]*x(i,2) + h_ratelo[0];
+  vstream[1] = h_rate[1]*x(i,1) + h_rate[3]*x(i,2) + h_ratelo[1];
+  vstream[2] = h_rate[2]*x(i,2) + h_ratelo[2];
+  
+  a_f(i,0) += vxmu2f*R0*radi*(vstream[0]-v(i,0));
+  a_f(i,1) += vxmu2f*R0*radi*(vstream[1]-v(i,1));
+  a_f(i,2) += vxmu2f*R0*radi*(vstream[2]-v(i,2));
+  
+  const LMP_FLOAT radi3 = radi*radi*radi;
+  
+  a_torque(i,0) -= vxmu2f*RT0*radi3*(omega(i,0)+0.5*h_rate[3]/zprd);
+  a_torque(i,1) -= vxmu2f*RT0*radi3*(omega(i,1)-0.5*h_rate[4]/zprd);
+  a_torque(i,2) -= vxmu2f*RT0*radi3*(omega(i,2)+0.5*h_rate[5]/yprd);
+  
+  // Ef = (grad(vstream) + (grad(vstream))^T) / 2
+  // set Ef from h_rate in strain units
+
+  if(SHEARING){
+    double vRS0 = 1.0; //-vxmu2f * RS0*radi3;
+    v_tally_tensor<NEIGHFLAG, NEWTON_PAIR>(ev,i,i,
+  					   vRS0*Ef[0][0],vRS0*Ef[1][1],vRS0*Ef[2][2],
+  					   vRS0*Ef[0][1],vRS0*Ef[0][2],vRS0*Ef[1][2]);
+  }
+
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
+KOKKOS_INLINE_FUNCTION
+void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleComputeFLD<NEIGHFLAG,NEWTON_PAIR,SHEARING>, const int ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,SHEARING>(TagPairLubricateSimpleComputeFLD<NEIGHFLAG,NEWTON_PAIR,SHEARING>(), ii, ev);
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
+KOKKOS_INLINE_FUNCTION
+void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const {
+  
+  // The f and torque arrays are atomic for Half/Thread neighbor style
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
+  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
+  
+  const int i = d_ilist[ii];
+  const X_FLOAT xtmp = x(i,0);
+  const X_FLOAT ytmp = x(i,1);
+  const X_FLOAT ztmp = x(i,2);
+  const int itype = type[i];
+  const LMP_FLOAT radi = radius[i];
+  const int jnum = d_numneigh[i];
+
+  LMP_FLOAT wsx,wsy,wsz;
+  LMP_FLOAT wdx,wdy,wdz;
+  
+  F_FLOAT fx_i = 0.0;
+  F_FLOAT fy_i = 0.0;
+  F_FLOAT fz_i = 0.0;
+  
+  F_FLOAT torquex_i = 0.0;
+  F_FLOAT torquey_i = 0.0;
+  F_FLOAT torquez_i = 0.0;
+    
+  for (int jj = 0; jj < jnum; jj++) {
+    int j = d_neighbors(i,jj);
+    j &= NEIGHMASK;
+    
+    const X_FLOAT delx = xtmp - x(j,0);
+    const X_FLOAT dely = ytmp - x(j,1);
+    const X_FLOAT delz = ztmp - x(j,2);
+    const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+    const int jtype = type[j];
+    const LMP_FLOAT radj = radius[j];
+
+    double radsum = radi + radj; // Sum of two particle's radii
+      
+    if(rsq < d_cutsq(itype,jtype) && rsq < 1.45*1.45*radsum*radsum) {
+      const LMP_FLOAT r = sqrt(rsq);
+      
+      // scalar resistances XA and YA
+	
+      LMP_FLOAT h_sep = r - radsum;
+	
+      // if less than minimum gap (scaled inner cutoff by particle radii), use minimum gap instead
+	
+      if (r < d_cut_inner(itype,jtype)*radsum) h_sep = d_cut_inner(itype,jtype)*radsum - radsum;
+
+      const LMP_FLOAT wsx = (omega(i,0) + omega(j,0)) * 0.5;
+      const LMP_FLOAT wsy = (omega(i,1) + omega(j,1)) * 0.5;
+      const LMP_FLOAT wsz = (omega(i,2) + omega(j,2)) * 0.5;
+
+      const LMP_FLOAT wdx = (omega(i,0) - omega(j,0)) * 0.5;
+      const LMP_FLOAT wdy = (omega(i,1) - omega(j,1)) * 0.5;
+      const LMP_FLOAT wdz = (omega(i,2) - omega(j,2)) * 0.5;
+
+      const LMP_FLOAT nx = -delx / r;
+      const LMP_FLOAT ny = -dely / r;
+      const LMP_FLOAT nz = -delz / r;
+
+      const LMP_FLOAT hinv = (radi + radj) / (2.0 * h_sep);
+
+      const LMP_FLOAT lhinv = log(hinv);
+      //if(lhinv < 0.0) error->all(FLERR,"Using pair lubricate with cutoff problem: log(1/h) is negative");
+
+      const LMP_FLOAT beta0 = radj / radi;
+      const LMP_FLOAT beta1 = 1.0 + beta0;
+
+      const LMP_FLOAT b0p2 = beta0 * beta0;
+      const LMP_FLOAT b1p2 = beta1 * beta1;
+      const LMP_FLOAT b1p3 = beta1 * b1p2;
+      const LMP_FLOAT mupradi = mu * MY_PI * radi;
+
+      // scalar resistances
+
+      LMP_FLOAT XA11, YA11, YB11, YC12;
+      if(flaglog) {
+	  XA11 = 6.0*mupradi*( hinv*2.0*b0p2 + lhinv*beta0*(1.0+ 7.0*beta0+ b0p2 )/5.0 )/b1p3;
+	  YA11 = 1.6*mupradi*lhinv*beta0*(2.0+beta0+2.0*b0p2)/b1p3;
+	  YB11 = -0.8*mupradi*radi*lhinv*beta0*(4.0+beta0)/b1p2;
+	  YC12 = 0.8*mupradi*radi*radi*lhinv*b0p2/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
+      } else {
+	XA11 = 12.0*mupradi*hinv*b0p2/b1p3;
+      }
+
+      // relative velocity components U^2-U^1
+
+      LMP_FLOAT vr1 = v(j,0) - v(i,0);
+      LMP_FLOAT vr2 = v(j,1) - v(i,1);
+      LMP_FLOAT vr3 = v(j,2) - v(i,2);
+
+      // normal component (vr.n)n
+
+      LMP_FLOAT vnnr = vr1*nx + vr2*ny + vr3*nz;
+      LMP_FLOAT vn1 = vnnr * nx;
+      LMP_FLOAT vn2 = vnnr * ny;
+      LMP_FLOAT vn3 = vnnr * nz;
+
+      // tangential component vr - (vr.n)n
+
+      LMP_FLOAT vt1 = vr1 - vn1;
+      LMP_FLOAT vt2 = vr2 - vn2;
+      LMP_FLOAT vt3 = vr3 - vn3;
+
+      // force due to squeeze type motion : f = XA11 nn dot vr
+      
+      F_FLOAT fx = XA11 * vn1;
+      F_FLOAT fy = XA11 * vn2;
+      F_FLOAT fz = XA11 * vn3;
+
+      // force due to all shear kind of motions
+
+      if(flaglog) {
+	LMP_FLOAT ybfac = (1.0-beta0*(1.0+4.0*beta0)/(4.0+beta0))*YB11;
+	//f+=YA11*vt1-(r1+r2)*YA11*ws cross n + ybfac* wd cross n
+	fx += YA11 * (vt1-(radi+radj)*(wsy*nz-wsz*ny)) + ybfac * (wdy*nz-wdz*ny);
+	fy += YA11 * (vt2-(radi+radj)*(wsz*nx-wsx*nz)) + ybfac * (wdz*nx-wdx*nz);
+	fz += YA11 * (vt3-(radi+radj)*(wsx*ny-wsy*nx)) + ybfac * (wdx*ny-wdy*nx);
+      }
+      
+      // scale forces for appropriate units
+
+      fx *= vxmu2f;
+      fy *= vxmu2f;
+      fz *= vxmu2f;
+	
+      fx_i += fx;
+      fy_i += fy;
+      fz_i += fz;
+
+      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+	a_f(j,0) -= fx;
+	a_f(j,1) -= fy;
+	a_f(j,2) -= fz;
+      }
+
+      // torque due to this force
+
+      if (flaglog) {
+
+	LMP_FLOAT wsdotn = wsx*nx + wsy*ny + wsz*nz;
+	LMP_FLOAT wddotn = wdx*nx + wdy*ny + wdz*nz;
+
+	// squeeze+shear+pump contributions to torque
+	
+	//YB11*(vr cross n + (r1+r2)* tang(ws)) +YC12*(1-4/beta)*tang(wd)
+
+	// YB11 & YC12 are not correct if radi != radj, but pair lubricate requires mono-disperse, so ok...
+	
+	F_FLOAT tx = YB11*(vr2*nz -vr3*ny + (radi+radj)*(wsx-wsdotn*nx));
+	F_FLOAT ty = YB11*(vr3*nx -vr1*nz + (radi+radj)*(wsy-wsdotn*ny));
+	F_FLOAT tz = YB11*(vr1*ny -vr2*nx + (radi+radj)*(wsz-wsdotn*nz));
+
+	F_FLOAT ttx = YC12*(wdx-wddotn*nx);
+	F_FLOAT tty = YC12*(wdy-wddotn*ny);
+	F_FLOAT ttz = YC12*(wdz-wddotn*nz);
+
+	// if(i == 1) printf("i= %i  x= %f %f %f  x= %f %f %f  rsq= %f  tq= %f %f %f\n",i,
+	// 		  x(i,0),x(i,1),x(i,2),
+	// 		  x(j,0),x(j,1),x(j,2), rsq, tx,ty,tz);
+	// if(j == 1) printf("  j= %i  x= %f %f %f  x= %f %f %f  rsq= %f tq= %f %f %f\n",i,
+	// 		  x(i,0),x(i,1),x(i,2),
+	// 		  x(j,0),x(j,1),x(j,2), rsq, tx,ty,tz);
+	
+	// torque is same on both particles ?
+	
+	torquex_i += vxmu2f * (tx + ttx);
+	torquey_i += vxmu2f * (ty + tty);
+	torquez_i += vxmu2f * (tz + ttz);
+	  
+	if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+	  a_torque(j,0) += vxmu2f * (tx - ttx);
+	  a_torque(j,1) += vxmu2f * (ty - tty);
+	  a_torque(j,2) += vxmu2f * (tz - ttz);
+	}
+      } // if(flaglog)
+      
+      if (VFLAG) ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx, fy, fz, delx, dely, delz);
+      
+    } // if(rsq)
+  } // for(jj)
+  
+  a_f(i,0) += fx_i;
+  a_f(i,1) += fy_i;
+  a_f(i,2) += fz_i;
+  a_torque(i,0) += torquex_i;
+  a_torque(i,1) += torquey_i;
+  a_torque(i,2) += torquez_i;
+}
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
+KOKKOS_INLINE_FUNCTION
+void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii) const {
+  EV_FLOAT ev;
+  this->template operator()<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(), ii, ev);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairLubricateSimpleKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT & ev, int i, int j,
+                                                        F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
+                                                        X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
+{
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
+
+  const F_FLOAT v0 = delx*fx;
+  const F_FLOAT v1 = dely*fy;
+  const F_FLOAT v2 = delz*fz;
+  const F_FLOAT v3 = delx*fy;
+  const F_FLOAT v4 = delx*fz;
+  const F_FLOAT v5 = dely*fz;
+  
+  if (vflag_global) {
+    if (NEIGHFLAG != FULL) {
+      if (NEWTON_PAIR) { // neigh half, newton on
+	ev.v[0] += v0;
+	ev.v[1] += v1;
+	ev.v[2] += v2;
+	ev.v[3] += v3;
+	ev.v[4] += v4;
+	ev.v[5] += v5;
+      } else { // neigh half, newton off
+	if (i < nlocal) {
+	  ev.v[0] += 0.5*v0;
+	  ev.v[1] += 0.5*v1;
+	  ev.v[2] += 0.5*v2;
+	  ev.v[3] += 0.5*v3;
+	  ev.v[4] += 0.5*v4;
+	  ev.v[5] += 0.5*v5;
+	}
+	if (j < nlocal) {
+	  ev.v[0] += 0.5*v0;
+	  ev.v[1] += 0.5*v1;
+	  ev.v[2] += 0.5*v2;
+	  ev.v[3] += 0.5*v3;
+	  ev.v[4] += 0.5*v4;
+	  ev.v[5] += 0.5*v5;
+	}
+      }
+    } else { //neigh full
+      ev.v[0] += 0.5*v0;
+      ev.v[1] += 0.5*v1;
+      ev.v[2] += 0.5*v2;
+      ev.v[3] += 0.5*v3;
+      ev.v[4] += 0.5*v4;
+      ev.v[5] += 0.5*v5;
+    }
+  }
+  
+  if (vflag_atom) {
+    
+    if (NEIGHFLAG == FULL || NEWTON_PAIR || i < nlocal) {
+      v_vatom(i,0) += 0.5*v0;
+      v_vatom(i,1) += 0.5*v1;
+      v_vatom(i,2) += 0.5*v2;
+      v_vatom(i,3) += 0.5*v3;
+      v_vatom(i,4) += 0.5*v4;
+      v_vatom(i,5) += 0.5*v5;
+    }
+    if (NEIGHFLAG != FULL && (NEWTON_PAIR || j < nlocal)) {
+      v_vatom(j,0) += 0.5*v0;
+      v_vatom(j,1) += 0.5*v1;
+      v_vatom(j,2) += 0.5*v2;
+      v_vatom(j,3) += 0.5*v3;
+      v_vatom(j,4) += 0.5*v4;
+      v_vatom(j,5) += 0.5*v5;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG, int NEWTON_PAIR>
+KOKKOS_INLINE_FUNCTION
+void PairLubricateSimpleKokkos<DeviceType>::v_tally_tensor(EV_FLOAT & ev, int i, int j,
+							   F_FLOAT vxx, F_FLOAT vyy, F_FLOAT vzz,
+							   F_FLOAT vxy, F_FLOAT vxz, F_FLOAT vyz) const
+{
+  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
+
+  const F_FLOAT v0 = vxx;
+  const F_FLOAT v1 = vyy;
+  const F_FLOAT v2 = vzz;
+  const F_FLOAT v3 = vxy;
+  const F_FLOAT v4 = vxz;
+  const F_FLOAT v5 = vyz;
+  
+  if (vflag_global) {
+    if (NEIGHFLAG != FULL) {
+      if (NEWTON_PAIR) { // neigh half, newton on
+	ev.v[0] += v0;
+	ev.v[1] += v1;
+	ev.v[2] += v2;
+	ev.v[3] += v3;
+	ev.v[4] += v4;
+	ev.v[5] += v5;
+      } else { // neigh half, newton off
+	if (i < nlocal) {
+	  ev.v[0] += 0.5*v0;
+	  ev.v[1] += 0.5*v1;
+	  ev.v[2] += 0.5*v2;
+	  ev.v[3] += 0.5*v3;
+	  ev.v[4] += 0.5*v4;
+	  ev.v[5] += 0.5*v5;
+	}
+	if (j < nlocal) {
+	  ev.v[0] += 0.5*v0;
+	  ev.v[1] += 0.5*v1;
+	  ev.v[2] += 0.5*v2;
+	  ev.v[3] += 0.5*v3;
+	  ev.v[4] += 0.5*v4;
+	  ev.v[5] += 0.5*v5;
+	}
+      }
+    } else { //neigh full
+      ev.v[0] += 0.5*v0;
+      ev.v[1] += 0.5*v1;
+      ev.v[2] += 0.5*v2;
+      ev.v[3] += 0.5*v3;
+      ev.v[4] += 0.5*v4;
+      ev.v[5] += 0.5*v5;
+    }
+  }
+  
+  if (vflag_atom) {
+    
+    if (NEIGHFLAG == FULL || NEWTON_PAIR || i < nlocal) {
+      v_vatom(i,0) += 0.5*v0;
+      v_vatom(i,1) += 0.5*v1;
+      v_vatom(i,2) += 0.5*v2;
+      v_vatom(i,3) += 0.5*v3;
+      v_vatom(i,4) += 0.5*v4;
+      v_vatom(i,5) += 0.5*v5;
+    }
+    if (NEIGHFLAG != FULL && (NEWTON_PAIR || j < nlocal)) {
+      v_vatom(j,0) += 0.5*v0;
+      v_vatom(j,1) += 0.5*v1;
+      v_vatom(j,2) += 0.5*v2;
+      v_vatom(j,3) += 0.5*v3;
+      v_vatom(j,4) += 0.5*v4;
+      v_vatom(j,5) += 0.5*v5;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLubricateSimpleKokkos<DeviceType>::allocate()
+{
+  printf("Inside PairLubricateSimpleKokkos::allocate()\n");
+  
+  PairLubricateSimple::allocate();
+
+  int n = atom->ntypes;
+  
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  
+  memory->destroy(cut_inner);
+  memoryKK->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
+  d_cut_inner = k_cut_inner.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLubricateSimpleKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg != 5 && narg != 7) error->all(FLERR, "Illegal pair_style command");
+
+  PairLubricateSimple::settings(narg,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairLubricateSimpleKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairLubricateSimple::init_one(i,j);
+  double cutinnerm = cut_inner[i][j];
+
+  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  
+  k_cut_inner.h_view(i,j) = k_cut_inner.h_view(j,i) = cutinnerm;
+  k_cut_inner.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairLubricateSimpleKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  PairLubricateSimple::coeff(narg,arg);
+}
+
+namespace LAMMPS_NS {
+template class PairLubricateSimpleKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairLubricateSimpleKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h
new file mode 100644
index 0000000000..2207bc8fce
--- /dev/null
+++ b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h
@@ -0,0 +1,129 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(lubricate/Simple/kk,PairLubricateSimpleKokkos<LMPDeviceType>);
+PairStyle(lubricate/Simple/kk/device,PairLubricateSimpleKokkos<LMPDeviceType>);
+PairStyle(lubricate/Simple/kk/host,PairLubricateSimpleKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_LUBRICATE_SIMPLE_KOKKOS_H
+#define LMP_PAIR_LUBRICATE_SIMPLE_KOKKOS_H
+
+#include "pair_lubricate_Simple.h"
+#include "pair_kokkos.h"
+//#include "kokkos_type.h"
+//#include "kokkos_base.h"
+//#include "Kokkos_Random.hpp"
+#include "comm_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
+struct TagPairLubricateSimpleCompute {};
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
+struct TagPairLubricateSimpleComputeFLD {};
+  
+template<class DeviceType>
+class PairLubricateSimpleKokkos : public PairLubricateSimple {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+  
+  PairLubricateSimpleKokkos(class LAMMPS *);
+  ~PairLubricateSimpleKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void settings(int, char **) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int, EV_FLOAT &ev) const;
+  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairLubricateSimpleComputeFLD<NEIGHFLAG, NEWTON_PAIR, SHEARING>, const int, EV_FLOAT &ev) const;
+ 
+  template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairLubricateSimpleComputeFLD<NEIGHFLAG, NEWTON_PAIR, SHEARING>, const int) const;
+  
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally_xyz(EV_FLOAT &ev, int i, int j,
+                    F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
+                    X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
+  
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void v_tally_tensor(EV_FLOAT &ev, int i, int j,
+		      F_FLOAT vxx, F_FLOAT vyy, F_FLOAT vzz,
+		      F_FLOAT vxy, F_FLOAT vxz, F_FLOAT vyz) const;
+
+ protected:
+  typename AT::t_x_array_randomread x;
+  typename AT::t_x_array c_x;
+  typename AT::t_v_array_randomread v;
+  typename AT::t_v_array_randomread omega;
+  typename AT::t_f_array f;
+  typename AT::t_f_array torque;
+  typename AT::t_int_1d_randomread type;
+  typename AT::t_float_1d_randomread radius;
+  
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_virial_array d_vatom;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+  
+  int newton_pair;
+  double special_lj[4];
+
+  typename AT::tdual_ffloat_2d k_cutsq;
+  typename AT::t_ffloat_2d d_cutsq;
+  typename AT::tdual_ffloat_2d k_cut_inner;
+  typename AT::t_ffloat_2d d_cut_inner;
+  
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+  LMP_FLOAT vxmu2f;
+  
+  LMP_FLOAT R0, RT0, RS0;
+  LMP_FLOAT xprd, yprd, zprd;
+  Few<double, 6> h_rate;
+  Few<double, 3> h_ratelo;
+  
+  class DomainKokkos *domainKK;
+  
+  void allocate();
+
+  friend void pair_virial_fdotr_compute<PairLubricateSimpleKokkos>(PairLubricateSimpleKokkos*);
+};
+
+}
+
+#endif
+#endif
+

From 7261c833dff33f0e39030b6055f0a3061d966fcf Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Wed, 24 Jan 2024 09:44:51 -0600
Subject: [PATCH 011/336] clean up & fix virial

---
 src/USER-SUMAN/pair_lubricate_Simple.cpp        |  2 +-
 src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp | 17 ++---------------
 2 files changed, 3 insertions(+), 16 deletions(-)

diff --git a/src/USER-SUMAN/pair_lubricate_Simple.cpp b/src/USER-SUMAN/pair_lubricate_Simple.cpp
index 68b5126048..219bbde867 100644
--- a/src/USER-SUMAN/pair_lubricate_Simple.cpp
+++ b/src/USER-SUMAN/pair_lubricate_Simple.cpp
@@ -73,7 +73,7 @@ PairLubricateSimple::~PairLubricateSimple()
 void PairLubricateSimple::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz;
   double rsq,r,h_sep,beta0,beta1,radi,radj;
   double vr1,vr2,vr3,vnnr,vn1,vn2,vn3;
   double vt1,vt2,vt3;
diff --git a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
index d135a90808..8af935acaa 100644
--- a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
+++ b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
@@ -185,12 +185,6 @@ void PairLubricateSimpleKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     
     EV_FLOAT ev;
 
-    // printf("pair::compute()  flagfld= %i  shearing= %i  nlocal= %i  inum= %i  vxmu2f= %f  prd= %f %f %f\n",flagfld,shearing,atom->nlocal,inum,vxmu2f,xprd,yprd,zprd);
-    // printf("                 h_rate= %f %f %f %f %f %f\n",h_rate[0],h_rate[1],h_rate[2],h_rate[3],h_rate[4],h_rate[5]);
-    // printf("                 h_ratelo= %f %f %f\n",h_ratelo[0],h_ratelo[1],h_ratelo[2]);
-    // printf("                 Ef= %f %f %f %f %f %f\n",Ef[0][0],Ef[1][1],Ef[2][2],Ef[0][1],Ef[0][2],Ef[1][2]);
-    
-#if 1
     domainKK->x2lamda(atom->nlocal);
     if(shearing && vflag_either) {
       if (neighflag == HALF) {
@@ -218,7 +212,7 @@ void PairLubricateSimpleKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
       virial[4] += ev.v[4];
       virial[5] += ev.v[5];
     }
-#endif
+
   }
 
   EV_FLOAT ev;
@@ -328,7 +322,7 @@ void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleCom
   // set Ef from h_rate in strain units
 
   if(SHEARING){
-    double vRS0 = 1.0; //-vxmu2f * RS0*radi3;
+    double vRS0 = -vxmu2f * RS0*radi3;
     v_tally_tensor<NEIGHFLAG, NEWTON_PAIR>(ev,i,i,
   					   vRS0*Ef[0][0],vRS0*Ef[1][1],vRS0*Ef[2][2],
   					   vRS0*Ef[0][1],vRS0*Ef[0][2],vRS0*Ef[1][2]);
@@ -504,13 +498,6 @@ void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleCom
 	F_FLOAT ttx = YC12*(wdx-wddotn*nx);
 	F_FLOAT tty = YC12*(wdy-wddotn*ny);
 	F_FLOAT ttz = YC12*(wdz-wddotn*nz);
-
-	// if(i == 1) printf("i= %i  x= %f %f %f  x= %f %f %f  rsq= %f  tq= %f %f %f\n",i,
-	// 		  x(i,0),x(i,1),x(i,2),
-	// 		  x(j,0),x(j,1),x(j,2), rsq, tx,ty,tz);
-	// if(j == 1) printf("  j= %i  x= %f %f %f  x= %f %f %f  rsq= %f tq= %f %f %f\n",i,
-	// 		  x(i,0),x(i,1),x(i,2),
-	// 		  x(j,0),x(j,1),x(j,2), rsq, tx,ty,tz);
 	
 	// torque is same on both particles ?
 	

From 8cee2604eb50df44856bd96e74290fcc2ea75032 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Wed, 24 Jan 2024 10:43:06 -0600
Subject: [PATCH 012/336] remove debug output

---
 src/USER-SUMAN/pair_lubricate_Simple.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/USER-SUMAN/pair_lubricate_Simple.cpp b/src/USER-SUMAN/pair_lubricate_Simple.cpp
index 219bbde867..cfe14bb426 100644
--- a/src/USER-SUMAN/pair_lubricate_Simple.cpp
+++ b/src/USER-SUMAN/pair_lubricate_Simple.cpp
@@ -418,6 +418,5 @@ void PairLubricateSimple::init_style()
 
 void PairLubricateSimple::allocate()
 {
-  printf("Inside PairLubricateSimple::allocate()\n");
   PairLubricate::allocate();
 }

From 4889f1b9fd9ed6352c9089c8b22d66a3b3ca6bd9 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Wed, 24 Jan 2024 21:55:34 -0600
Subject: [PATCH 013/336] remove print statements

---
 src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp | 10 +---------
 1 file changed, 1 insertion(+), 9 deletions(-)

diff --git a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
index 8af935acaa..a8f71d639c 100644
--- a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
+++ b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
@@ -81,7 +81,6 @@ PairLubricateSimpleKokkos<DeviceType>::~PairLubricateSimpleKokkos()
 template<class DeviceType>
 void PairLubricateSimpleKokkos<DeviceType>::init_style()
 {
-  printf("Inside PairLubricateSimpleKokkos::init_style()\n");
   PairLubricateSimple::init_style();
 
   // error if rRESPA with inner levels
@@ -98,14 +97,9 @@ void PairLubricateSimpleKokkos<DeviceType>::init_style()
 
   neighflag = lmp->kokkos->neighflag;
   auto request = neighbor->find_request(this);
-  //  auto request = neighbor->add_request(this, NeighConst::REQ_FULL);
   request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
                            !std::is_same_v<DeviceType,LMPDeviceType>);
   request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
-  //if (neighflag == FULL) request->enable_full();
-  // if (neighflag != FULL)
-  //   error->all(FLERR,"Must use full neighbor list style with lubricate/simple/kk");
-  printf("Leaving PairLubricateSimpleKokkos::init_style()  shearing= %i\n",shearing);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -692,9 +686,7 @@ void PairLubricateSimpleKokkos<DeviceType>::v_tally_tensor(EV_FLOAT & ev, int i,
 
 template<class DeviceType>
 void PairLubricateSimpleKokkos<DeviceType>::allocate()
-{
-  printf("Inside PairLubricateSimpleKokkos::allocate()\n");
-  
+{  
   PairLubricateSimple::allocate();
 
   int n = atom->ntypes;

From 13d42b7955311a9d6623324112446928e99cadce Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Tue, 28 May 2024 22:11:52 -0500
Subject: [PATCH 014/336] update sphere_flag to radius_flag

---
 src/USER-SUMAN/pair_brownian.cpp              | 2 +-
 src/USER-SUMAN/pair_brownian_kokkos.cpp       | 1 +
 src/USER-SUMAN/pair_lubricate_Simple.cpp      | 4 ++--
 src/USER-SUMAN/pair_lubricate_Simple_kokkos.h | 1 +
 4 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/USER-SUMAN/pair_brownian.cpp b/src/USER-SUMAN/pair_brownian.cpp
index 783bea6690..3b1ddfa99e 100644
--- a/src/USER-SUMAN/pair_brownian.cpp
+++ b/src/USER-SUMAN/pair_brownian.cpp
@@ -476,7 +476,7 @@ void PairBrownian::coeff(int narg, char **arg)
 
 void PairBrownian::init_style()
 {  
-  if (!atom->sphere_flag) error->all(FLERR, "Pair brownian requires atom style sphere");
+  if (!atom->radius_flag) error->all(FLERR, "Pair brownian requires atom attribute radius");
 
   // if newton off, forces between atoms ij will be double computed
   // using different random numbers
diff --git a/src/USER-SUMAN/pair_brownian_kokkos.cpp b/src/USER-SUMAN/pair_brownian_kokkos.cpp
index 2450d53b37..421fd9666d 100644
--- a/src/USER-SUMAN/pair_brownian_kokkos.cpp
+++ b/src/USER-SUMAN/pair_brownian_kokkos.cpp
@@ -16,6 +16,7 @@
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
+#include "domain_kokkos.h"
 #include "error.h"
 #include "fix.h"
 #include "fix_wall.h"
diff --git a/src/USER-SUMAN/pair_lubricate_Simple.cpp b/src/USER-SUMAN/pair_lubricate_Simple.cpp
index cfe14bb426..49cc2d6024 100644
--- a/src/USER-SUMAN/pair_lubricate_Simple.cpp
+++ b/src/USER-SUMAN/pair_lubricate_Simple.cpp
@@ -337,8 +337,8 @@ void PairLubricateSimple::init_style()
   if (comm->ghost_velocity == 0)
     error->all(FLERR,
 	       "Pair lubricate/poly requires ghost atoms store velocity");
-  if (!atom->sphere_flag)
-    error->all(FLERR,"Pair lubricate/poly requires atom style sphere");
+  if (!atom->radius_flag)
+    error->all(FLERR,"Pair lubricate/poly requires atom attribute radius");
   
   // ensure all particles are finite-size
   // for pair hybrid, should limit test to types using the pair style
diff --git a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h
index 2207bc8fce..144d22412d 100644
--- a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h
+++ b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h
@@ -25,6 +25,7 @@ PairStyle(lubricate/Simple/kk/host,PairLubricateSimpleKokkos<LMPHostType>);
 
 #include "pair_lubricate_Simple.h"
 #include "pair_kokkos.h"
+#include "kokkos_few.h"
 //#include "kokkos_type.h"
 //#include "kokkos_base.h"
 //#include "Kokkos_Random.hpp"

From bdbfa7f6e22aaddfd54a78d7fa7d1822ca66042a Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Wed, 29 May 2024 03:29:37 +0000
Subject: [PATCH 015/336] track pair_brownian changes in COLLOID

---
 src/COLLOID/pair_brownian.cpp    |  59 ++-
 src/COLLOID/pair_brownian.h      |   4 +-
 src/USER-SUMAN/pair_brownian.cpp | 752 -------------------------------
 src/USER-SUMAN/pair_brownian.h   |  64 ---
 4 files changed, 50 insertions(+), 829 deletions(-)
 delete mode 100644 src/USER-SUMAN/pair_brownian.cpp
 delete mode 100644 src/USER-SUMAN/pair_brownian.h

diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index 39432ca61b..133136a53e 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -42,6 +42,8 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace MathSpecial;
 
+//#define _NO_RANDOM
+
 /* ---------------------------------------------------------------------- */
 
 PairBrownian::PairBrownian(LAMMPS *lmp) : Pair(lmp)
@@ -54,6 +56,8 @@ PairBrownian::PairBrownian(LAMMPS *lmp) : Pair(lmp)
 
 PairBrownian::~PairBrownian()
 {
+  if(copymode) return;
+  
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
@@ -68,6 +72,10 @@ PairBrownian::~PairBrownian()
 
 void PairBrownian::compute(int eflag, int vflag)
 {
+#ifdef _NO_RANDOM
+  printf("Warning:: PairBrownian::compute()  Random numbers all set to 0.5\n");
+#endif
+  
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fx, fy, fz, tx, ty, tz;
   double rsq, r, h_sep, radi;
@@ -91,7 +99,7 @@ void PairBrownian::compute(int eflag, int vflag)
 
   // This section of code adjusts R0/RT0/RS0 if necessary due to changes
   // in the volume fraction as a result of fix deform or moving walls
-
+  
   double dims[3], wallcoord;
   if (flagVF)                             // Flag for volume fraction corrections
     if (flagdeform || flagwall == 2) {    // Possible changes in volume fraction
@@ -134,12 +142,12 @@ void PairBrownian::compute(int eflag, int vflag)
 
   prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
   prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
-
+  
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-
+  
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     xtmp = x[i][0];
@@ -152,6 +160,18 @@ void PairBrownian::compute(int eflag, int vflag)
 
     // FLD contribution to force and torque due to isotropic terms
 
+#ifdef _NO_RANDOM
+    if (flagfld) {
+      f[i][0] += prethermostat * sqrt(R0) * 0.5;
+      f[i][1] += prethermostat * sqrt(R0) * 0.5;
+      f[i][2] += prethermostat * sqrt(R0) * 0.5;
+      if (flaglog) {
+        torque[i][0] += prethermostat * sqrt(RT0) * 0.5;
+        torque[i][1] += prethermostat * sqrt(RT0) * 0.5;
+        torque[i][2] += prethermostat * sqrt(RT0) * 0.5;
+      }
+    }
+#else
     if (flagfld) {
       f[i][0] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
       f[i][1] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
@@ -162,7 +182,8 @@ void PairBrownian::compute(int eflag, int vflag)
         torque[i][2] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
       }
     }
-
+#endif
+    
     if (!flagHI) continue;
 
     for (jj = 0; jj < jnum; jj++) {
@@ -205,7 +226,11 @@ void PairBrownian::compute(int eflag, int vflag)
 
         // generate a random number
 
+#ifdef _NO_RANDOM
+        randr = 0.5;
+#else
         randr = random->uniform() - 0.5;
+#endif
 
         // contribution due to Brownian motion
 
@@ -230,12 +255,18 @@ void PairBrownian::compute(int eflag, int vflag)
 
           // force in each of the two directions
 
+#ifdef _NO_RANDOM
+	  randr = 0.5;
+#else
           randr = random->uniform() - 0.5;
+#endif
           fx += Fbmag * randr * p2[0];
           fy += Fbmag * randr * p2[1];
           fz += Fbmag * randr * p2[2];
 
+#ifndef _NO_RANDOM
           randr = random->uniform() - 0.5;
+#endif
           fx += Fbmag * randr * p3[0];
           fy += Fbmag * randr * p3[1];
           fz += Fbmag * randr * p3[2];
@@ -246,7 +277,7 @@ void PairBrownian::compute(int eflag, int vflag)
         fx = vxmu2f * fx;
         fy = vxmu2f * fy;
         fz = vxmu2f * fz;
-
+	
         // sum to total force
 
         f[i][0] -= fx;
@@ -298,12 +329,18 @@ void PairBrownian::compute(int eflag, int vflag)
 
           // force in each direction
 
+#ifdef _NO_RANDOM
+	  randr = 0.5;
+#else
           randr = random->uniform() - 0.5;
+#endif
           tx = Fbmag * randr * p2[0];
           ty = Fbmag * randr * p2[1];
           tz = Fbmag * randr * p2[2];
 
+#ifndef _NO_RANDOM
           randr = random->uniform() - 0.5;
+#endif
           tx += Fbmag * randr * p3[0];
           ty += Fbmag * randr * p3[1];
           tz += Fbmag * randr * p3[2];
@@ -321,12 +358,12 @@ void PairBrownian::compute(int eflag, int vflag)
           }
         }
 
-        if (evflag)
-          ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, -fx, -fy, -fz, delx, dely, delz);
+	if (evflag)
+	  ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, -fx, -fy, -fz, delx, dely, delz);
       }
     }
   }
-
+    
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
@@ -434,7 +471,7 @@ void PairBrownian::coeff(int narg, char **arg)
 ------------------------------------------------------------------------- */
 
 void PairBrownian::init_style()
-{
+{  
   if (!atom->radius_flag) error->all(FLERR, "Pair brownian requires atom attribute radius");
 
   // if newton off, forces between atoms ij will be double computed
@@ -477,8 +514,8 @@ void PairBrownian::init_style()
 
   flagdeform = flagwall = 0;
   for (int i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style, "deform") == 0)
-      flagdeform = 1;
+    if (strcmp(modify->fix[i]->style, "deform") == 0) flagdeform = 1;
+    else if (strcmp(modify->fix[i]->style, "deform/kk") == 0) flagdeform = 1; // cleaner way to do this?? what about flagwall?
     else if (strstr(modify->fix[i]->style, "wall") != nullptr) {
       if (flagwall) error->all(FLERR, "Cannot use multiple fix wall commands with pair brownian");
       flagwall = 1;    // Walls exist
diff --git a/src/COLLOID/pair_brownian.h b/src/COLLOID/pair_brownian.h
index a6a08db699..0bb4e2188b 100644
--- a/src/COLLOID/pair_brownian.h
+++ b/src/COLLOID/pair_brownian.h
@@ -31,7 +31,7 @@ class PairBrownian : public Pair {
   void compute(int, int) override;
   void settings(int, char **) override;
   void coeff(int, char **) override;
-  double init_one(int, int) override;
+  virtual double init_one(int, int) override;
   void init_style() override;
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
@@ -55,7 +55,7 @@ class PairBrownian : public Pair {
   class RanMars *random;
 
   void set_3_orthogonal_vectors(double *, double *, double *);
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/USER-SUMAN/pair_brownian.cpp b/src/USER-SUMAN/pair_brownian.cpp
deleted file mode 100644
index 3b1ddfa99e..0000000000
--- a/src/USER-SUMAN/pair_brownian.cpp
+++ /dev/null
@@ -1,752 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing authors: Amit Kumar and Michael Bybee (UIUC)
-------------------------------------------------------------------------- */
-
-#include "pair_brownian.h"
-
-#include "atom.h"
-#include "comm.h"
-#include "domain.h"
-#include "error.h"
-#include "fix.h"
-#include "fix_wall.h"
-#include "force.h"
-#include "input.h"
-#include "math_const.h"
-#include "math_special.h"
-#include "memory.h"
-#include "modify.h"
-#include "neigh_list.h"
-#include "neighbor.h"
-#include "random_mars.h"
-#include "update.h"
-#include "variable.h"
-
-#include <cmath>
-#include <cstring>
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-using namespace MathSpecial;
-
-// same as fix_wall.cpp
-
-enum { EDGE, CONSTANT, VARIABLE };
-
-//#define _NO_RANDOM
-
-/* ---------------------------------------------------------------------- */
-
-PairBrownian::PairBrownian(LAMMPS *lmp) : Pair(lmp)
-{
-  single_enable = 0;
-  random = nullptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairBrownian::~PairBrownian()
-{
-  if(copymode) return;
-  
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(cutsq);
-
-    memory->destroy(cut);
-    memory->destroy(cut_inner);
-  }
-  delete random;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairBrownian::compute(int eflag, int vflag)
-{
-#ifdef _NO_RANDOM
-  printf("Warning:: PairBrownian::compute()  Random numbers all set to 0.5\n");
-#endif
-  
-  int i, j, ii, jj, inum, jnum, itype, jtype;
-  double xtmp, ytmp, ztmp, delx, dely, delz, fx, fy, fz, tx, ty, tz;
-  double rsq, r, h_sep, radi;
-  int *ilist, *jlist, *numneigh, **firstneigh;
-
-  ev_init(eflag, vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  double **torque = atom->torque;
-  double *radius = atom->radius;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  int newton_pair = force->newton_pair;
-
-  double vxmu2f = force->vxmu2f;
-  double randr;
-  double prethermostat;
-  double xl[3], a_sq, a_sh, a_pu, Fbmag;
-  double p1[3], p2[3], p3[3];
-
-  // This section of code adjusts R0/RT0/RS0 if necessary due to changes
-  // in the volume fraction as a result of fix deform or moving walls
-  
-  double dims[3], wallcoord;
-  if (flagVF)                             // Flag for volume fraction corrections
-    if (flagdeform || flagwall == 2) {    // Possible changes in volume fraction
-      if (flagdeform && !flagwall)
-        for (j = 0; j < 3; j++) dims[j] = domain->prd[j];
-      else if (flagwall == 2 || (flagdeform && flagwall == 1)) {
-        double wallhi[3], walllo[3];
-        for (int j = 0; j < 3; j++) {
-          wallhi[j] = domain->prd[j];
-          walllo[j] = 0;
-        }
-        for (int m = 0; m < wallfix->nwall; m++) {
-          int dim = wallfix->wallwhich[m] / 2;
-          int side = wallfix->wallwhich[m] % 2;
-          if (wallfix->xstyle[m] == VARIABLE) {
-            wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
-          } else
-            wallcoord = wallfix->coord0[m];
-          if (side == 0)
-            walllo[dim] = wallcoord;
-          else
-            wallhi[dim] = wallcoord;
-        }
-        for (int j = 0; j < 3; j++) dims[j] = wallhi[j] - walllo[j];
-      }
-      double vol_T = dims[0] * dims[1] * dims[2];
-      double vol_f = vol_P / vol_T;
-      if (flaglog == 0) {
-        R0 = 6 * MY_PI * mu * rad * (1.0 + 2.16 * vol_f);
-        RT0 = 8 * MY_PI * mu * cube(rad);
-        //RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.33*vol_f + 2.80*vol_f*vol_f);
-      } else {
-        R0 = 6 * MY_PI * mu * rad * (1.0 + 2.725 * vol_f - 6.583 * vol_f * vol_f);
-        RT0 = 8 * MY_PI * mu * cube(rad) * (1.0 + 0.749 * vol_f - 2.469 * vol_f * vol_f);
-        //RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.64*vol_f - 6.95*vol_f*vol_f);
-      }
-    }
-
-  // scale factor for Brownian moments
-
-  prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
-  prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
-  
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-  
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    radi = radius[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    // FLD contribution to force and torque due to isotropic terms
-
-#ifdef _NO_RANDOM
-    if (flagfld) {
-      f[i][0] += prethermostat * sqrt(R0) * 0.5;
-      f[i][1] += prethermostat * sqrt(R0) * 0.5;
-      f[i][2] += prethermostat * sqrt(R0) * 0.5;
-      if (flaglog) {
-        torque[i][0] += prethermostat * sqrt(RT0) * 0.5;
-        torque[i][1] += prethermostat * sqrt(RT0) * 0.5;
-        torque[i][2] += prethermostat * sqrt(RT0) * 0.5;
-      }
-    }
-#else
-    if (flagfld) {
-      f[i][0] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
-      f[i][1] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
-      f[i][2] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
-      if (flaglog) {
-        torque[i][0] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
-        torque[i][1] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
-        torque[i][2] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
-      }
-    }
-#endif
-    
-    if (!flagHI) continue;
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx * delx + dely * dely + delz * delz;
-      jtype = type[j];
-
-      if (rsq < cutsq[itype][jtype]) {
-        r = sqrt(rsq);
-
-        // scalar resistances a_sq and a_sh
-
-        h_sep = r - 2.0 * radi;
-
-        // if less than minimum gap, use minimum gap instead
-
-        if (r < cut_inner[itype][jtype]) h_sep = cut_inner[itype][jtype] - 2.0 * radi;
-
-        // scale h_sep by radi
-
-        h_sep = h_sep / radi;
-
-        // scalar resistances
-
-        if (flaglog) {
-          a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep + 9.0 / 40.0 * log(1.0 / h_sep));
-          a_sh = 6.0 * MY_PI * mu * radi * (1.0 / 6.0 * log(1.0 / h_sep));
-          a_pu = 8.0 * MY_PI * mu * cube(radi) * (3.0 / 160.0 * log(1.0 / h_sep));
-        } else
-          a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep);
-
-        // generate the Pairwise Brownian Force: a_sq
-
-        Fbmag = prethermostat * sqrt(a_sq);
-
-        // generate a random number
-
-#ifdef _NO_RANDOM
-        randr = 0.5;
-#else
-        randr = random->uniform() - 0.5;
-#endif
-
-        // contribution due to Brownian motion
-
-        fx = Fbmag * randr * delx / r;
-        fy = Fbmag * randr * dely / r;
-        fz = Fbmag * randr * delz / r;
-
-        // add terms due to a_sh
-
-        if (flaglog) {
-
-          // generate two orthogonal vectors to the line of centers
-
-          p1[0] = delx / r;
-          p1[1] = dely / r;
-          p1[2] = delz / r;
-          set_3_orthogonal_vectors(p1, p2, p3);
-
-          // magnitude
-
-          Fbmag = prethermostat * sqrt(a_sh);
-
-          // force in each of the two directions
-
-#ifdef _NO_RANDOM
-	  randr = 0.5;
-#else
-          randr = random->uniform() - 0.5;
-#endif
-          fx += Fbmag * randr * p2[0];
-          fy += Fbmag * randr * p2[1];
-          fz += Fbmag * randr * p2[2];
-
-#ifndef _NO_RANDOM
-          randr = random->uniform() - 0.5;
-#endif
-          fx += Fbmag * randr * p3[0];
-          fy += Fbmag * randr * p3[1];
-          fz += Fbmag * randr * p3[2];
-        }
-
-        // scale forces to appropriate units
-
-        fx = vxmu2f * fx;
-        fy = vxmu2f * fy;
-        fz = vxmu2f * fz;
-	
-        // sum to total force
-
-        f[i][0] -= fx;
-        f[i][1] -= fy;
-        f[i][2] -= fz;
-
-        if (newton_pair || j < nlocal) {
-          //randr = random->uniform()-0.5;
-          //fx = Fbmag*randr*delx/r;
-          //fy = Fbmag*randr*dely/r;
-          //fz = Fbmag*randr*delz/r;
-
-          f[j][0] += fx;
-          f[j][1] += fy;
-          f[j][2] += fz;
-        }
-
-        // torque due to the Brownian Force
-
-        if (flaglog) {
-
-          // location of the point of closest approach on I from its center
-
-          xl[0] = -delx / r * radi;
-          xl[1] = -dely / r * radi;
-          xl[2] = -delz / r * radi;
-
-          // torque = xl_cross_F
-
-          tx = xl[1] * fz - xl[2] * fy;
-          ty = xl[2] * fx - xl[0] * fz;
-          tz = xl[0] * fy - xl[1] * fx;
-
-          // torque is same on both particles
-
-          torque[i][0] -= tx;
-          torque[i][1] -= ty;
-          torque[i][2] -= tz;
-
-          if (newton_pair || j < nlocal) {
-            torque[j][0] -= tx;
-            torque[j][1] -= ty;
-            torque[j][2] -= tz;
-          }
-
-          // torque due to a_pu
-
-          Fbmag = prethermostat * sqrt(a_pu);
-
-          // force in each direction
-
-#ifdef _NO_RANDOM
-	  randr = 0.5;
-#else
-          randr = random->uniform() - 0.5;
-#endif
-          tx = Fbmag * randr * p2[0];
-          ty = Fbmag * randr * p2[1];
-          tz = Fbmag * randr * p2[2];
-
-#ifndef _NO_RANDOM
-          randr = random->uniform() - 0.5;
-#endif
-          tx += Fbmag * randr * p3[0];
-          ty += Fbmag * randr * p3[1];
-          tz += Fbmag * randr * p3[2];
-
-          // torque has opposite sign on two particles
-
-          torque[i][0] -= tx;
-          torque[i][1] -= ty;
-          torque[i][2] -= tz;
-
-          if (newton_pair || j < nlocal) {
-            torque[j][0] += tx;
-            torque[j][1] += ty;
-            torque[j][2] += tz;
-          }
-        }
-
-	if (evflag)
-	  ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, -fx, -fy, -fz, delx, dely, delz);
-      }
-    }
-  }
-    
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-void PairBrownian::allocate()
-{
-  allocated = 1;
-  int np1 = atom->ntypes + 1;
-
-  memory->create(setflag, np1, np1, "pair:setflag");
-  for (int i = 1; i < np1; i++)
-    for (int j = i; j < np1; j++) setflag[i][j] = 0;
-
-  memory->create(cutsq, np1, np1, "pair:cutsq");
-
-  memory->create(cut, np1, np1, "pair:cut");
-  memory->create(cut_inner, np1, np1, "pair:cut_inner");
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-void PairBrownian::settings(int narg, char **arg)
-{
-  if (narg != 7 && narg != 9) error->all(FLERR, "Illegal pair_style command");
-
-  mu = utils::numeric(FLERR, arg[0], false, lmp);
-  flaglog = utils::inumeric(FLERR, arg[1], false, lmp);
-  flagfld = utils::inumeric(FLERR, arg[2], false, lmp);
-  cut_inner_global = utils::numeric(FLERR, arg[3], false, lmp);
-  cut_global = utils::numeric(FLERR, arg[4], false, lmp);
-  t_target = utils::numeric(FLERR, arg[5], false, lmp);
-  seed = utils::inumeric(FLERR, arg[6], false, lmp);
-
-  flagHI = flagVF = 1;
-  if (narg == 9) {
-    flagHI = utils::inumeric(FLERR, arg[7], false, lmp);
-    flagVF = utils::inumeric(FLERR, arg[8], false, lmp);
-  }
-
-  if (flaglog == 1 && flagHI == 0) {
-    error->warning(FLERR,
-                   "Cannot include log terms without 1/r terms; "
-                   "setting flagHI to 1");
-    flagHI = 1;
-  }
-
-  // initialize Marsaglia RNG with processor-unique seed
-
-  delete random;
-  random = new RanMars(lmp, seed + comm->me);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    for (int i = 1; i <= atom->ntypes; i++)
-      for (int j = i; j <= atom->ntypes; j++)
-        if (setflag[i][j]) {
-          cut_inner[i][j] = cut_inner_global;
-          cut[i][j] = cut_global;
-        }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-void PairBrownian::coeff(int narg, char **arg)
-{
-  if (narg != 2 && narg != 4) error->all(FLERR, "Incorrect args for pair coefficients");
-
-  if (!allocated) allocate();
-
-  int ilo, ihi, jlo, jhi;
-  utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
-  utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
-
-  double cut_inner_one = cut_inner_global;
-  double cut_one = cut_global;
-
-  if (narg == 4) {
-    cut_inner_one = utils::numeric(FLERR, arg[2], false, lmp);
-    cut_one = utils::numeric(FLERR, arg[3], false, lmp);
-  }
-
-  int count = 0;
-  for (int i = ilo; i <= ihi; i++)
-    for (int j = MAX(jlo, i); j <= jhi; j++) {
-      cut_inner[i][j] = cut_inner_one;
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-
-  if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairBrownian::init_style()
-{  
-  if (!atom->radius_flag) error->all(FLERR, "Pair brownian requires atom attribute radius");
-
-  // if newton off, forces between atoms ij will be double computed
-  // using different random numbers
-
-  if (force->newton_pair == 0 && comm->me == 0)
-    error->warning(FLERR, "Pair brownian needs newton pair on for momentum conservation");
-
-  neighbor->add_request(this);
-
-  // ensure all particles are finite-size
-  // for pair hybrid, should limit test to types using the pair style
-
-  double *radius = atom->radius;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++)
-    if (radius[i] == 0.0) error->one(FLERR, "Pair brownian requires extended particles");
-
-  // require monodisperse system with same radii for all types
-
-  double radtype;
-  for (int i = 1; i <= atom->ntypes; i++) {
-    if (!atom->radius_consistency(i, radtype))
-      error->all(FLERR, "Pair brownian requires monodisperse particles");
-    if (i > 1 && radtype != rad) error->all(FLERR, "Pair brownian requires monodisperse particles");
-    rad = radtype;
-  }
-
-  // set the isotropic constants that depend on the volume fraction
-  // vol_T = total volume
-  // check for fix deform, if exists it must use "remap v"
-  // If box will change volume, set appropriate flag so that volume
-  // and v.f. corrections are re-calculated at every step.
-  //
-  // If available volume is different from box volume
-  // due to walls, set volume appropriately; if walls will
-  // move, set appropriate flag so that volume and v.f. corrections
-  // are re-calculated at every step.
-
-  flagdeform = flagwall = 0;
-  for (int i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style, "deform") == 0) flagdeform = 1;
-    else if (strcmp(modify->fix[i]->style, "deform/kk") == 0) flagdeform = 1; // cleaner way to do this?? what about flagwall?
-    else if (strstr(modify->fix[i]->style, "wall") != nullptr) {
-      if (flagwall) error->all(FLERR, "Cannot use multiple fix wall commands with pair brownian");
-      flagwall = 1;    // Walls exist
-      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
-      if (wallfix->xflag) flagwall = 2;    // Moving walls exist
-    }
-  }
-
-  // set the isotropic constants depending on the volume fraction
-  // vol_T = total volumeshearing = flagdeform = flagwall = 0;
-
-  double vol_T, wallcoord;
-  if (!flagwall)
-    vol_T = domain->xprd * domain->yprd * domain->zprd;
-  else {
-    double wallhi[3], walllo[3];
-    for (int j = 0; j < 3; j++) {
-      wallhi[j] = domain->prd[j];
-      walllo[j] = 0;
-    }
-    for (int m = 0; m < wallfix->nwall; m++) {
-      int dim = wallfix->wallwhich[m] / 2;
-      int side = wallfix->wallwhich[m] % 2;
-      if (wallfix->xstyle[m] == VARIABLE) {
-        wallfix->xindex[m] = input->variable->find(wallfix->xstr[m]);
-        // Since fix->wall->init happens after pair->init_style
-        wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
-      }
-
-      else
-        wallcoord = wallfix->coord0[m];
-
-      if (side == 0)
-        walllo[dim] = wallcoord;
-      else
-        wallhi[dim] = wallcoord;
-    }
-    vol_T = (wallhi[0] - walllo[0]) * (wallhi[1] - walllo[1]) * (wallhi[2] - walllo[2]);
-  }
-
-  // vol_P = volume of particles, assuming mono-dispersity
-  // vol_f = volume fraction
-
-  vol_P = atom->natoms * (4.0 / 3.0) * MY_PI * cube(rad);
-
-  double vol_f = vol_P / vol_T;
-
-  // set isotropic constants
-  if (!flagVF) vol_f = 0;
-
-  if (flaglog == 0) {
-    R0 = 6 * MY_PI * mu * rad * (1.0 + 2.16 * vol_f);
-    RT0 = 8 * MY_PI * mu * cube(rad);    // not actually needed
-  } else {
-    R0 = 6 * MY_PI * mu * rad * (1.0 + 2.725 * vol_f - 6.583 * vol_f * vol_f);
-    RT0 = 8 * MY_PI * mu * cube(rad) * (1.0 + 0.749 * vol_f - 2.469 * vol_f * vol_f);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairBrownian::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) {
-    cut_inner[i][j] = mix_distance(cut_inner[i][i], cut_inner[j][j]);
-    cut[i][j] = mix_distance(cut[i][i], cut[j][j]);
-  }
-
-  cut_inner[j][i] = cut_inner[i][j];
-
-  return cut[i][j];
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairBrownian::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-
-  int i, j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      fwrite(&setflag[i][j], sizeof(int), 1, fp);
-      if (setflag[i][j]) {
-        fwrite(&cut_inner[i][j], sizeof(double), 1, fp);
-        fwrite(&cut[i][j], sizeof(double), 1, fp);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairBrownian::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-
-  int i, j;
-  int me = comm->me;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
-      MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
-      if (setflag[i][j]) {
-        if (me == 0) {
-          utils::sfread(FLERR, &cut_inner[i][j], sizeof(double), 1, fp, nullptr, error);
-          utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
-        }
-        MPI_Bcast(&cut_inner[i][j], 1, MPI_DOUBLE, 0, world);
-        MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
-      }
-    }
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairBrownian::write_restart_settings(FILE *fp)
-{
-  fwrite(&mu, sizeof(double), 1, fp);
-  fwrite(&flaglog, sizeof(int), 1, fp);
-  fwrite(&flagfld, sizeof(int), 1, fp);
-  fwrite(&cut_inner_global, sizeof(double), 1, fp);
-  fwrite(&cut_global, sizeof(double), 1, fp);
-  fwrite(&t_target, sizeof(double), 1, fp);
-  fwrite(&seed, sizeof(int), 1, fp);
-  fwrite(&offset_flag, sizeof(int), 1, fp);
-  fwrite(&mix_flag, sizeof(int), 1, fp);
-  fwrite(&flagHI, sizeof(int), 1, fp);
-  fwrite(&flagVF, sizeof(int), 1, fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairBrownian::read_restart_settings(FILE *fp)
-{
-  int me = comm->me;
-  if (me == 0) {
-    utils::sfread(FLERR, &mu, sizeof(double), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &flaglog, sizeof(int), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &flagfld, sizeof(int), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &cut_inner_global, sizeof(double), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &t_target, sizeof(double), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &seed, sizeof(int), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &flagHI, sizeof(int), 1, fp, nullptr, error);
-    utils::sfread(FLERR, &flagVF, sizeof(int), 1, fp, nullptr, error);
-  }
-  MPI_Bcast(&mu, 1, MPI_DOUBLE, 0, world);
-  MPI_Bcast(&flaglog, 1, MPI_INT, 0, world);
-  MPI_Bcast(&flagfld, 1, MPI_INT, 0, world);
-  MPI_Bcast(&cut_inner_global, 1, MPI_DOUBLE, 0, world);
-  MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world);
-  MPI_Bcast(&t_target, 1, MPI_DOUBLE, 0, world);
-  MPI_Bcast(&seed, 1, MPI_INT, 0, world);
-  MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world);
-  MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
-  MPI_Bcast(&flagHI, 1, MPI_INT, 0, world);
-  MPI_Bcast(&flagVF, 1, MPI_INT, 0, world);
-
-  // additional setup based on restart parameters
-
-  delete random;
-  random = new RanMars(lmp, seed + comm->me);
-}
-
-/* ----------------------------------------------------------------------*/
-
-void PairBrownian::set_3_orthogonal_vectors(double p1[3], double p2[3], double p3[3])
-{
-  double norm;
-  int ix, iy, iz;
-
-  // find the index of maximum magnitude and store it in iz
-
-  if (fabs(p1[0]) > fabs(p1[1])) {
-    iz = 0;
-    ix = 1;
-    iy = 2;
-  } else {
-    iz = 1;
-    ix = 2;
-    iy = 0;
-  }
-
-  if (iz == 0) {
-    if (fabs(p1[0]) < fabs(p1[2])) {
-      iz = 2;
-      ix = 0;
-      iy = 1;
-    }
-  } else {
-    if (fabs(p1[1]) < fabs(p1[2])) {
-      iz = 2;
-      ix = 0;
-      iy = 1;
-    }
-  }
-
-  // set p2 arbitrarily such that it's orthogonal to p1
-
-  p2[ix] = 1.0;
-  p2[iy] = 1.0;
-  p2[iz] = -(p1[ix] * p2[ix] + p1[iy] * p2[iy]) / p1[iz];
-
-  // normalize p2
-
-  norm = sqrt(p2[0] * p2[0] + p2[1] * p2[1] + p2[2] * p2[2]);
-
-  p2[0] = p2[0] / norm;
-  p2[1] = p2[1] / norm;
-  p2[2] = p2[2] / norm;
-
-  // Set p3 by taking the cross product p3=p2xp1
-
-  p3[0] = p1[1] * p2[2] - p1[2] * p2[1];
-  p3[1] = p1[2] * p2[0] - p1[0] * p2[2];
-  p3[2] = p1[0] * p2[1] - p1[1] * p2[0];
-}
diff --git a/src/USER-SUMAN/pair_brownian.h b/src/USER-SUMAN/pair_brownian.h
deleted file mode 100644
index 0bb4e2188b..0000000000
--- a/src/USER-SUMAN/pair_brownian.h
+++ /dev/null
@@ -1,64 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-// clang-format off
-PairStyle(brownian,PairBrownian);
-// clang-format on
-#else
-
-#ifndef LMP_PAIR_BROWNIAN_H
-#define LMP_PAIR_BROWNIAN_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairBrownian : public Pair {
- public:
-  PairBrownian(class LAMMPS *);
-  ~PairBrownian() override;
-  void compute(int, int) override;
-  void settings(int, char **) override;
-  void coeff(int, char **) override;
-  virtual double init_one(int, int) override;
-  void init_style() override;
-  void write_restart(FILE *) override;
-  void read_restart(FILE *) override;
-  void write_restart_settings(FILE *) override;
-  void read_restart_settings(FILE *) override;
-
- protected:
-  double cut_inner_global, cut_global;
-  double t_target, mu;
-  int flaglog, flagfld;
-  int flagHI, flagVF;
-  int flagdeform, flagwall;
-  double vol_P;
-  double rad;
-  class FixWall *wallfix;
-
-  int seed;
-  double **cut_inner, **cut;
-  double R0, RT0;
-
-  class RanMars *random;
-
-  void set_3_orthogonal_vectors(double *, double *, double *);
-  virtual void allocate();
-};
-
-}    // namespace LAMMPS_NS
-
-#endif
-#endif

From b5f8d4b46c59d87a58f7e26228e2c8d27c3069cc Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 30 May 2024 14:34:15 -0500
Subject: [PATCH 016/336] fix memory leak for fix_dynamic(a.k.a. neigh/history)

---
 src/comm.cpp       |  1 +
 src/comm.h         |  1 +
 src/comm_brick.cpp | 12 ++++++++----
 src/comm_tiled.cpp |  6 ++++--
 4 files changed, 14 insertions(+), 6 deletions(-)

diff --git a/src/comm.cpp b/src/comm.cpp
index 02999fd541..1b1546f893 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -75,6 +75,7 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
   maxexchange = maxexchange_atom = maxexchange_fix = 0;
   maxexchange_fix_dynamic = 0;
   bufextra = BUFEXTRA;
+  bufextra_max = bufextra;
 
   grid2proc = nullptr;
   xsplit = ysplit = zsplit = nullptr;
diff --git a/src/comm.h b/src/comm.h
index fde4c3b81f..8515866dff 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -140,6 +140,7 @@ class Comm : protected Pointers {
   int maxexchange_fix;            // static contribution to maxexchange from Fixes
   int maxexchange_fix_dynamic;    // 1 if a fix has a dynamic contribution
   int bufextra;                   // augment send buf size for an exchange atom
+  int bufextra_max;
 
   int gridflag;        // option for creating 3d grid
   int mapflag;         // option for mapping procs to 3d grid
diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp
index cf38271029..c75b183584 100644
--- a/src/comm_brick.cpp
+++ b/src/comm_brick.cpp
@@ -133,9 +133,11 @@ void CommBrick::init()
 {
   Comm::init();
 
-  int bufextra_old = bufextra;
   init_exchange();
-  if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
+  if (bufextra > bufextra_max) {
+    grow_send(maxsend+bufextra,2);
+    bufextra_max = bufextra;
+  }
 
   // memory for multi style communication
   // allocate in setup
@@ -672,9 +674,11 @@ void CommBrick::exchange()
   // only need to reset if a fix can dynamically add to size of single atom
 
   if (maxexchange_fix_dynamic) {
-    int bufextra_old = bufextra;
     init_exchange();
-    if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
+    if (bufextra > bufextra_max) {
+      grow_send(maxsend+bufextra,2);
+      bufextra_max = bufextra;
+    }
   }
 
   // subbox bounds for orthogonal or triclinic
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index b864e0523d..f4657c4790 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -943,9 +943,11 @@ void CommTiled::exchange()
   // only need to reset if a fix can dynamically add to size of single atom
 
   if (maxexchange_fix_dynamic) {
-    int bufextra_old = bufextra;
     init_exchange();
-    if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
+    if (bufextra > bufextra_max) {
+      grow_send(maxsend+bufextra,2);
+      bufextra = bufextra_max;
+    }
   }
 
   // domain properties used in exchange method and methods it calls

From e2e17b132607bf93a0f948675b5a44f5a09c6e86 Mon Sep 17 00:00:00 2001
From: Gabriel Plummer <gplumme1@pfe26.nas.nasa.gov>
Date: Fri, 31 May 2024 13:29:49 -0700
Subject: [PATCH 017/336] CTIP pair style and qeq fix implemented

---
 src/QEQ/Install.sh       |   2 +
 src/QEQ/fix_qeq.cpp      |  43 +++-
 src/QEQ/fix_qeq.h        |   9 +-
 src/QEQ/fix_qeq_ctip.cpp | 394 +++++++++++++++++++++++++++++
 src/QEQ/fix_qeq_ctip.h   |  44 ++++
 src/pair_coul_ctip.cpp   | 525 +++++++++++++++++++++++++++++++++++++++
 src/pair_coul_ctip.h     |  67 +++++
 7 files changed, 1072 insertions(+), 12 deletions(-)
 create mode 100644 src/QEQ/fix_qeq_ctip.cpp
 create mode 100644 src/QEQ/fix_qeq_ctip.h
 create mode 100644 src/pair_coul_ctip.cpp
 create mode 100644 src/pair_coul_ctip.h

diff --git a/src/QEQ/Install.sh b/src/QEQ/Install.sh
index 334be24e4b..960b6d4958 100755
--- a/src/QEQ/Install.sh
+++ b/src/QEQ/Install.sh
@@ -44,3 +44,5 @@ action fix_qeq_shielded.cpp
 action fix_qeq_shielded.h
 action fix_qeq_slater.cpp
 action fix_qeq_slater.h
+action fix_qeq_ctip.cpp
+action fix_qeq_ctip.h
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 47ad3d260f..30e139db8c 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -27,7 +27,9 @@
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
+#include "pair.h"
 #include "respa.h"
+#include "suffix.h"
 #include "text_file_reader.h"
 #include "update.h"
 
@@ -53,12 +55,12 @@ namespace {
 
 FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg), list(nullptr), chi(nullptr), eta(nullptr),
-  gamma(nullptr), zeta(nullptr), zcore(nullptr), chizj(nullptr), shld(nullptr),
+  gamma(nullptr), zeta(nullptr), zcore(nullptr), qmin(nullptr), qmax(nullptr), omega(nullptr), chizj(nullptr), shld(nullptr),
   s(nullptr), t(nullptr), s_hist(nullptr), t_hist(nullptr), Hdia_inv(nullptr), b_s(nullptr),
   b_t(nullptr), p(nullptr), q(nullptr), r(nullptr), d(nullptr),
   qf(nullptr), q1(nullptr), q2(nullptr), qv(nullptr)
 {
-  if (narg < 8) utils::missing_cmd_args(FLERR, "fix " + std::string(style), error);
+  if (narg < 8) error->all(FLERR,"Illegal fix qeq command");
 
   scalar_flag = 1;
   extscalar = 0;
@@ -74,9 +76,6 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   if ((nevery <= 0) || (cutoff <= 0.0) || (tolerance <= 0.0) || (maxiter <= 0))
     error->all(FLERR,"Illegal fix qeq command");
 
-  // must have charges
-  if (!atom->q_flag) error->all(FLERR, "Fix {} requires atom attribute q", style);
-
   alpha = 0.20;
   swa = 0.0;
   swb = cutoff;
@@ -115,6 +114,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   q2 = nullptr;
   streitz_flag = 0;
   reax_flag = 0;
+  ctip_flag = 0;
   qv = nullptr;
 
   comm_forward = comm_reverse = 1;
@@ -134,6 +134,8 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
     streitz_flag = 1;
   } else if (utils::strmatch(arg[7],"^reax..")) {
     reax_flag = 1;
+  } else if (strcmp(arg[7],"coul/ctip") == 0) {
+    ctip_flag = 1;
   } else {
     read_file(arg[7]);
   }
@@ -144,8 +146,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
 FixQEq::~FixQEq()
 {
   // unregister callbacks to this fix from Atom class
-
-  if (modify->get_fix_by_id(id)) atom->delete_callback(id,Atom::GROW);
+  atom->delete_callback(id,Atom::GROW);
 
   memory->destroy(s_hist);
   memory->destroy(t_hist);
@@ -161,6 +162,9 @@ FixQEq::~FixQEq()
     memory->destroy(gamma);
     memory->destroy(zeta);
     memory->destroy(zcore);
+    memory->destroy(qmin);
+    memory->destroy(qmax);
+    memory->destroy(omega);
   }
 }
 
@@ -339,6 +343,12 @@ void FixQEq::setup_pre_force(int vflag)
   if (force->newton_pair == 0)
     error->all(FLERR,"QEQ with 'newton pair off' not supported");
 
+  if (force->pair) {
+    if (force->pair->suffix_flag & (Suffix::INTEL|Suffix::GPU))
+      error->all(FLERR,"QEQ is not compatiple with suffix version "
+                 "of pair style");
+  }
+
   deallocate_storage();
   allocate_storage();
 
@@ -752,6 +762,9 @@ void FixQEq::read_file(char *file)
   memory->create(gamma,ntypes+1,"qeq:gamma");
   memory->create(zeta,ntypes+1,"qeq:zeta");
   memory->create(zcore,ntypes+1,"qeq:zcore");
+  memory->create(qmin,ntypes+1,"qeq:qmin");
+  memory->create(qmax,ntypes+1,"qeq:qmax");
+  memory->create(omega,ntypes+1,"qeq:omega");
 
   // read each line out of file, skipping blank lines or leading '#'
   // store line of params if all 3 element tags are in element list
@@ -760,7 +773,7 @@ void FixQEq::read_file(char *file)
     int *setflag = new int[ntypes+1];
     for (int n=0; n <= ntypes; ++n) {
       setflag[n] = 0;
-      chi[n] = eta[n] = gamma[n] = zeta[n] = zcore[n] = 0.0;
+      chi[n] = eta[n] = gamma[n] = zeta[n] = zcore[n] = qmin[n] = qmax[n] = omega[n] = 0.0;
     }
 
     try {
@@ -777,7 +790,7 @@ void FixQEq::read_file(char *file)
         auto values = reader.next_values(0);
 
         if (values.count() == 0) continue;
-        if (values.count() < 6)
+        if (values.count() < 9)
           throw qeq_parser_error("Invalid qeq parameter file");
 
         auto word = values.next_string();
@@ -795,6 +808,12 @@ void FixQEq::read_file(char *file)
         for (int n=nlo; n <= nhi; ++n) zeta[n] = val;
         val = values.next_double();
         for (int n=nlo; n <= nhi; ++n) zcore[n] = val;
+        val = values.next_double();
+        for (int n=nlo; n <= nhi; ++n) qmin[n] = val;
+        val = values.next_double();
+	for (int n=nlo; n <= nhi; ++n) qmax[n] = val;
+	val = values.next_double();
+	for (int n=nlo; n <= nhi; ++n) omega[n] = val;
         for (int n=nlo; n <= nhi; ++n) setflag[n] = 1;
       }
     } catch (EOFException &) {
@@ -805,7 +824,8 @@ void FixQEq::read_file(char *file)
 
     for (int n=1; n <= ntypes; ++n)
       if (setflag[n] == 0)
-        error->one(FLERR,"Parameters for atom type {} missing in qeq parameter file", n);
+        error->one(FLERR,fmt::format("Parameters for atom type {} missing in "
+                                     "qeq parameter file", n));
     delete[] setflag;
   }
 
@@ -814,4 +834,7 @@ void FixQEq::read_file(char *file)
   MPI_Bcast(gamma,ntypes+1,MPI_DOUBLE,0,world);
   MPI_Bcast(zeta,ntypes+1,MPI_DOUBLE,0,world);
   MPI_Bcast(zcore,ntypes+1,MPI_DOUBLE,0,world);
+  MPI_Bcast(qmin,ntypes+1,MPI_DOUBLE,0,world);
+  MPI_Bcast(qmax,ntypes+1,MPI_DOUBLE,0,world);
+  MPI_Bcast(omega,ntypes+1,MPI_DOUBLE,0,world);
 }
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index 0d21d643fc..bd52a840e6 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -70,10 +70,10 @@ class FixQEq : public Fix {
   int maxwarn;                 // print warning when max iterations was reached
   double cutoff, cutoff_sq;    // neighbor cutoff
 
-  double *chi, *eta, *gamma, *zeta, *zcore;    // qeq parameters
+  double *chi, *eta, *gamma, *zeta, *zcore, *qmin, *qmax, *omega;
   double *chizj;
   double **shld;
-  int streitz_flag, reax_flag;
+  int streitz_flag, reax_flag, ctip_flag;
 
   bigint ngroup;
 
@@ -100,6 +100,11 @@ class FixQEq : public Fix {
 
   double alpha;
 
+  // ctip
+
+  double cdamp;
+  int maxrepeat;
+
   // damped dynamics
 
   double *qf, *q1, *q2, qdamp, qstep;
diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
new file mode 100644
index 0000000000..36f087ddfd
--- /dev/null
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -0,0 +1,394 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Gabriel Plummer (NASA)
+------------------------------------------------------------------------- */
+
+#include "fix_qeq_ctip.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "kspace.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace FixConst;
+
+#define EWALD_F 1.12837917
+#define EWALD_P 0.3275911
+#define A1 0.254829592
+#define A2 -0.284496736
+#define A3 1.421413741
+#define A4 -1.453152027
+#define A5 1.061405429
+
+/* ---------------------------------------------------------------------- */
+
+FixQEqCTIP::FixQEqCTIP(LAMMPS *lmp, int narg, char **arg) :
+  FixQEq(lmp, narg, arg) {
+
+  cdamp = 0.30;
+  maxrepeat = 10;
+
+  // optional arg
+  int iarg = 8;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg], "cdamp") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/ctip cdamp", error);
+      cdamp = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "maxrepeat") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/ctip maxrepeat", error);
+      maxrepeat = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "warn") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix qeq/ctip warn", error);
+      maxwarn = utils::logical(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else
+      error->all(FLERR, "Unknown fix qeq/ctip keyword: {}", arg[iarg]);
+  }
+
+  if (ctip_flag) extract_ctip();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqCTIP::init()
+{
+  FixQEq::init();
+
+  neighbor->add_request(this, NeighConst::REQ_FULL);
+
+  int ntypes = atom->ntypes;
+  memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqCTIP::extract_ctip()
+{
+  Pair *pair = force->pair_match("coul/ctip",1);
+  if (pair == nullptr) error->all(FLERR,"No pair coul/ctip for fix qeq/ctip");
+  int tmp;
+  chi = (double *) pair->extract("chi",tmp);
+  eta = (double *) pair->extract("eta",tmp);
+  gamma = (double *) pair->extract("gamma",tmp);
+  zeta = (double *) pair->extract("zeta",tmp);
+  zcore = (double *) pair->extract("zcore",tmp);
+  qmin = (double *) pair->extract("qmin",tmp);
+  qmax = (double *) pair->extract("qmax",tmp);
+  omega = (double *) pair->extract("omega",tmp);
+  if (chi == nullptr || eta == nullptr || gamma == nullptr
+                  || zeta == nullptr || zcore == nullptr || qmin == nullptr || qmax == nullptr || omega == nullptr)
+    error->all(FLERR,
+        "Fix qeq/ctip could not extract params from pair coul/ctip");
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqCTIP::pre_force(int /*vflag*/)
+{
+
+  int i,n;
+
+  if (update->ntimestep % nevery) return;
+
+  nlocal = atom->nlocal;
+
+  if (atom->nmax > nmax) reallocate_storage();
+
+  if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
+    reallocate_matrix();
+
+  for (i=1; i <= maxrepeat; i++) {
+       init_matvec();
+       matvecs = CG(b_s, s);         // CG on s - parallel
+       matvecs += CG(b_t, t);        // CG on t - parallel
+       matvecs /= 2;
+       n=calculate_check_Q();
+       MPI_Allreduce(&n, &nout, 1, MPI_INTEGER, MPI_SUM, world);
+       if (nout == 0) break;
+  }
+
+  if (i > maxrepeat && comm->me == 0)
+    error->all(FLERR,"Fix qeq some charges not bound within the domain");
+
+  if (force->kspace) force->kspace->qsum_qsq();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqCTIP::init_matvec()
+{
+  compute_H();
+
+  int inum, ii, i;
+  int *ilist;
+  double *q = atom->q, qi;
+
+  double r = cutoff;
+  double rsq = r*r;
+  double r6 = rsq*rsq*rsq;
+  
+  double erfcd_cut = exp(-cdamp * cdamp * rsq);
+  double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
+  double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
+
+  int elt1;
+  double reff[atom->ntypes], reffsq[atom->ntypes], reff4[atom->ntypes], reff7[atom->ntypes], s2d_self[atom->ntypes];
+
+  for (elt1 = 0; elt1 < atom->ntypes; elt1++) {
+    reff[elt1] = cbrt(rsq*r + 1/(gamma[elt1+1]*gamma[elt1+1]*gamma[elt1+1]));
+    reffsq[elt1] = reff[elt1]*reff[elt1];
+    reff4[elt1] = reffsq[elt1]*reffsq[elt1];
+    reff7[elt1] = reff4[elt1]*reffsq[elt1]*reff[elt1];
+    s2d_self[elt1] = 2.0*force->qqr2e*(1.5*erfcc_cut + 2.0*cdamp/MY_PIS*erfcd_cut + cdamp*cdamp*cdamp/MY_PIS*rsq*erfcd_cut + 0.5/reff[elt1] - 1.5/r + r6/reff7[elt1] + cdamp/MY_PIS);
+  }
+
+  inum = list->inum;
+  ilist = list->ilist;
+
+  for (ii = 0; ii < inum; ++ii) {
+    i = ilist[ii];
+    if (atom->mask[i] & groupbit) {
+      
+      qi=q[i];
+      if (qi < qmin[atom->type[i]]) {
+        Hdia_inv[i] = 1. / (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1]);
+        b_s[i]      = -((chi[atom->type[i]]-2*qmin[atom->type[i]]*omega[atom->type[i]]) + chizj[i]);
+      } else if (qi < qmax[atom->type[i]]) {
+        Hdia_inv[i] = 1. / (eta[atom->type[i]]-s2d_self[atom->type[i]-1]);
+        b_s[i]      = -(chi[atom->type[i]] + chizj[i]);
+      } else {
+        Hdia_inv[i] = 1. / (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1]);
+        b_s[i]      = -((chi[atom->type[i]]-2*qmax[atom->type[i]]*omega[atom->type[i]]) + chizj[i]);
+      }
+      
+      b_t[i]      = -1.0;
+      t[i] = t_hist[i][2] + 3 * (t_hist[i][0] - t_hist[i][1]);
+      s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]);
+    }
+  }
+
+  pack_flag = 2;
+  comm->forward_comm(this); //Dist_vector(s);
+  pack_flag = 3;
+  comm->forward_comm(this); //Dist_vector(t);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqCTIP::compute_H()
+{
+  int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
+  int i, j, ii, jj;
+  double **x;
+  double dx, dy, dz, r_sqr, r, reff;
+  double cutoffsq, cutoffcu, cutoff4, cdampcu, erfcc_cut, erfcd_cut, t_cut;
+  double erfcc, erfcd, t;
+  int elt1, elt2;
+  double shield[atom->ntypes][atom->ntypes], shieldcu[atom->ntypes][atom->ntypes], reffc[atom->ntypes][atom->ntypes], reffcsq[atom->ntypes][atom->ntypes], reffc4[atom->ntypes][atom->ntypes], reffc7[atom->ntypes][atom->ntypes];
+  double s2d_shift[atom->ntypes][atom->ntypes], f_shift[atom->ntypes][atom->ntypes], e_shift[atom->ntypes][atom->ntypes];
+
+  x = atom->x;
+  int *mask = atom->mask;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  cutoffsq = cutoff * cutoff;
+  cutoffcu = cutoffsq * cutoff;
+  cutoff4 = cutoffsq * cutoffsq;
+  cdampcu = cdamp * cdamp * cdamp;
+  
+  erfcd_cut = exp(-cdamp * cdamp * cutoffsq);
+  t_cut = 1.0 / (1.0 + EWALD_P * cdamp * cutoff);
+  erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut;
+
+  for (elt1 = 0; elt1 < atom->ntypes; elt1++) {
+    for (elt2 = 0; elt2 < atom->ntypes; elt2++) {
+      shield[elt1][elt2] = sqrt(gamma[elt1+1] * gamma[elt2+1]);
+      shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2];
+      reffc[elt1][elt2] = cbrt(cutoffcu + 1 / shieldcu[elt1][elt2]);
+      reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2];
+      reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2];
+      reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2];
+      s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cutoffcu + 4.0 * cdamp / MY_PIS * erfcd_cut / cutoffsq + 4.0 * cdampcu / MY_PIS * erfcd_cut - 2 / cutoffcu + 4 * cutoff4 / reffc7[elt1][elt2] - 2 * cutoff / reffc4[elt1][elt2];
+      f_shift[elt1][elt2] = erfcc_cut / cutoffsq + 2.0 * cdamp / MY_PIS * erfcd_cut / cutoff - 1 / cutoffsq + cutoffsq / reffc4[elt1][elt2];
+      e_shift[elt1][elt2] = erfcc_cut / cutoff + 1 / reffc[elt1][elt2] - 1 / cutoff;
+    }
+  }
+
+  // fill in the H matrix
+  m_fill = 0;
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    if (mask[i] & groupbit) {
+      jlist = firstneigh[i];
+      jnum = numneigh[i];
+      H.firstnbr[i] = m_fill;
+
+      for (jj = 0; jj < jnum; jj++) {
+        j = jlist[jj];
+        j &= NEIGHMASK;
+
+        dx = x[j][0] - x[i][0];
+        dy = x[j][1] - x[i][1];
+        dz = x[j][2] - x[i][2];
+        r_sqr = dx*dx + dy*dy + dz*dz;
+
+        if (r_sqr <= cutoff_sq) {
+          H.jlist[m_fill] = j;
+          r = sqrt(r_sqr);
+          reff = cbrt(r_sqr * r + 1 / shieldcu[atom->type[i]-1][atom->type[j]-1]);
+          erfcd = exp(-cdamp * cdamp * r_sqr);
+          t = 1.0 / (1.0 + EWALD_P * cdamp * r);
+          erfcc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * erfcd;
+          H.val[m_fill] = 0.5*force->qqr2e*(erfcc/r+1/reff-1/r-e_shift[atom->type[i]-1][atom->type[j]-1]+f_shift[atom->type[i]-1][atom->type[j]-1]*(r-cutoff)-s2d_shift[atom->type[i]-1][atom->type[j]-1]*0.5*(r-cutoff)*(r-cutoff));
+          m_fill++;
+        }
+      }
+      H.numnbrs[i] = m_fill - H.firstnbr[i];
+    }
+  }
+
+  if (m_fill >= H.m)
+    error->all(FLERR,"Fix qeq/ctip has insufficient H matrix "
+                                 "size: m_fill={} H.m={}\n",m_fill, H.m);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixQEqCTIP::sparse_matvec(sparse_matrix *A, double *x, double *b)
+{
+  int i, j, itr_j;
+  double *q=atom->q, qi;
+
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+
+  double r = cutoff;
+  double rsq = r*r;
+  double r6 = rsq*rsq*rsq;
+  
+  double erfcd_cut = exp(-cdamp * cdamp * rsq);
+  double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
+  double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
+
+  int elt1;
+  double reff[atom->ntypes], reffsq[atom->ntypes], reff4[atom->ntypes], reff7[atom->ntypes], s2d_self[atom->ntypes];
+
+  for (elt1 = 0; elt1 < atom->ntypes; elt1++) {
+    reff[elt1] = cbrt(rsq*r + 1/(gamma[elt1+1]*gamma[elt1+1]*gamma[elt1+1]));
+    reffsq[elt1] = reff[elt1]*reff[elt1];
+    reff4[elt1] = reffsq[elt1]*reffsq[elt1];
+    reff7[elt1] = reff4[elt1]*reffsq[elt1]*reff[elt1];
+    s2d_self[elt1] = 2.0*force->qqr2e*(1.5*erfcc_cut + 2.0*cdamp/MY_PIS*erfcd_cut + cdamp*cdamp*cdamp/MY_PIS*rsq*erfcd_cut + 0.5/reff[elt1] - 1.5/r + r6/reff7[elt1] + cdamp/MY_PIS);
+  }
+
+  for (i = 0; i < nlocal; ++i) {
+    if (atom->mask[i] & groupbit) {
+      qi=q[i];
+      if (qi < qmin[atom->type[i]]) {
+        b[i] = (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1])*x[i];
+      } else if (qi < qmax[atom->type[i]]) {
+        b[i] = (eta[atom->type[i]]-s2d_self[atom->type[i]-1]) * x[i];
+      } else {
+        b[i] = (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1])*x[i];
+      }
+    }
+  }
+
+  for (i = nlocal; i < nall; ++i) {
+    if (atom->mask[i] & groupbit)
+      b[i] = 0;
+  }
+
+  for (i = 0; i < nlocal; ++i) {
+    if (atom->mask[i] & groupbit) {
+      for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
+        j = A->jlist[itr_j];
+        b[i] += A->val[itr_j] * x[j];
+        b[j] += A->val[itr_j] * x[i];
+      }
+    }
+  }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixQEqCTIP::calculate_check_Q()
+{
+  int i, k, inum, ii;
+  int *ilist;
+  double u, s_sum, t_sum;
+  double *q = atom->q;
+  double qi_old,qi_new;
+  double qi_check1,qi_check2;
+  double qi_check3;						
+  int n;										
+
+  inum = list->inum;
+  ilist = list->ilist;
+
+  s_sum = parallel_vector_acc( s, inum );
+  t_sum = parallel_vector_acc( t, inum);
+  u = s_sum / t_sum;
+
+  n = 0;
+  for( ii = 0; ii < inum; ++ii ) {
+    i = ilist[ii];
+    if (atom->mask[i] & groupbit) {
+      qi_old = q[i];
+      q[i] = s[i] - u * t[i];
+
+      for( k = 4; k > 0; --k ) {
+        s_hist[i][k] = s_hist[i][k-1];
+        t_hist[i][k] = t_hist[i][k-1];
+      }
+      s_hist[i][0] = s[i];
+      t_hist[i][0] = t[i];
+
+      qi_new = q[i];
+      qi_check1=(qi_new-qmin[atom->type[i]])*(qi_old-qmin[atom->type[i]]);
+      qi_check2=(qi_new-qmax[atom->type[i]])*(qi_old-qmax[atom->type[i]]);								
+      if ( qi_check1 < 0.0 || qi_check2 < 0.0 ) {
+        qi_check3=abs(qi_new-qi_old);
+        if (qi_check3 > tolerance) n++;
+      }
+    }
+  }
+
+  pack_flag = 4;
+  comm->forward_comm( this ); //Dist_vector( atom->q );
+
+  return n;			
+}
diff --git a/src/QEQ/fix_qeq_ctip.h b/src/QEQ/fix_qeq_ctip.h
new file mode 100644
index 0000000000..5defa0f0e8
--- /dev/null
+++ b/src/QEQ/fix_qeq_ctip.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(qeq/ctip,FixQEqCTIP);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_QEQ_CTIP_H
+#define LMP_FIX_QEQ_CTIP_H
+
+#include "fix_qeq.h"
+
+namespace LAMMPS_NS {
+
+class FixQEqCTIP : public FixQEq {
+ public:
+  FixQEqCTIP(class LAMMPS *, int, char **);
+
+  void init() override;
+  void pre_force(int) override;
+
+ private:
+  void init_matvec();
+  void sparse_matvec(sparse_matrix *, double *, double *) override;
+  void compute_H();
+  void extract_ctip();
+  int calculate_check_Q();
+  int nout;
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/pair_coul_ctip.cpp b/src/pair_coul_ctip.cpp
new file mode 100644
index 0000000000..85a6658654
--- /dev/null
+++ b/src/pair_coul_ctip.cpp
@@ -0,0 +1,525 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Gabriel Plummer (NASA)
+------------------------------------------------------------------------- */
+
+#include "pair_coul_ctip.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "potential_file_reader.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F 1.12837917
+#define EWALD_P 0.3275911
+#define A1 0.254829592
+#define A2 -0.284496736
+#define A3 1.421413741
+#define A4 -1.453152027
+#define A5 1.061405429
+#define DELTA 4
+
+/* ---------------------------------------------------------------------- */
+
+PairCoulCTIP::PairCoulCTIP(LAMMPS *lmp) : Pair(lmp) 
+{
+params= nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairCoulCTIP::~PairCoulCTIP()
+{
+  if (copymode) return;
+
+  memory->sfree(params);
+  memory->destroy(elem1param);
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(qeq_x);
+    memory->destroy(qeq_j);
+    memory->destroy(qeq_g);
+    memory->destroy(qeq_z);
+    memory->destroy(qeq_c);
+    memory->destroy(qeq_q1);
+    memory->destroy(qeq_q2);
+    memory->destroy(qeq_w);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulCTIP::compute(int eflag, int vflag)
+{
+  int i, j, ii, jj, inum, jnum, itype, jtype;
+  int iparam_i, jparam_j;
+  double qtmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul, fpair;
+  double r, rsq, reff, reffsq, reff4, forcecoul, factor_coul;
+  double prefactor, erfcc, erfcd, t;
+  double selfion;
+  int *ilist, *jlist, *numneigh, **firstneigh;
+
+  double cut_coulcu, cut_coul4, alphacu, erfcd_cut, t_cut, erfcc_cut;
+  int elt1, elt2;
+
+  double shield[nelements][nelements], shieldcu[nelements][nelements], reffc[nelements][nelements], reffcsq[nelements][nelements], reffc4[nelements][nelements], reffc7[nelements][nelements];
+  double s2d_shift[nelements][nelements], f_shift[nelements][nelements], e_shift[nelements][nelements], self_factor[nelements][nelements];
+
+  ecoul = 0.0;
+  selfion = 0.0;
+  ev_init(eflag, vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_coul = force->special_coul;
+  int newton_pair = force->newton_pair;
+  double qqrd2e = force->qqrd2e;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  cut_coulcu = cut_coulsq * cut_coul;
+  cut_coul4 = cut_coulsq * cut_coulsq;
+  alphacu = alpha * alpha * alpha;
+  erfcd_cut = exp(-alpha * alpha * cut_coulsq);
+  t_cut = 1.0 / (1.0 + EWALD_P * alpha * cut_coul);
+  erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut;
+
+  for (elt1 = 0; elt1 < nelements; elt1++) {
+    for (elt2 = 0; elt2 < nelements; elt2++) {
+      shield[elt1][elt2] = sqrt(params[elt1].gamma * params[elt2].gamma);
+      shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2];
+      reffc[elt1][elt2] = cbrt(cut_coulcu + 1 / shieldcu[elt1][elt2]);
+      reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2];
+      reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2];
+      reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2];
+      s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coulcu + 4.0 * alpha / MY_PIS * erfcd_cut / cut_coulsq + 4.0 * alphacu / MY_PIS * erfcd_cut - 2 / cut_coulcu + 4 * cut_coul4 / reffc7[elt1][elt2] - 2 * cut_coul / reffc4[elt1][elt2];
+      f_shift[elt1][elt2] = erfcc_cut / cut_coulsq + 2.0 * alpha / MY_PIS * erfcd_cut / cut_coul - 1 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2];
+      e_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coul + 2.0 * alpha / MY_PIS * erfcd_cut - 2 / cut_coul + 1 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] + s2d_shift[elt1][elt2] * cut_coulsq * 0.5;
+      self_factor[elt1][elt2] = -(e_shift[elt1][elt2] * 0.5 + alpha / MY_PIS) * qqrd2e;
+    }
+  }
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    iparam_i = elem1param[itype];
+
+    selfion = self(&params[iparam_i],qtmp);
+
+    if (evflag) ev_tally(i,i,nlocal,0,0.0,selfion,0.0,0.0,0.0,0.0);    
+
+    if (eflag) {
+      double e_self = self_factor[iparam_i][iparam_i] * qtmp * qtmp;
+      ev_tally(i, i, nlocal, 0, 0.0, e_self, 0.0, 0.0, 0.0, 0.0);
+    }
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq < cut_coulsq) {
+        jtype = map[type[j]];
+	jparam_j = elem1param[jtype];
+	r = sqrt(rsq);
+        reff = cbrt(rsq * r + 1/shieldcu[iparam_i][jparam_j]);
+        reffsq = reff * reff;
+        reff4 = reffsq * reffsq;
+        prefactor = qqrd2e * qtmp * q[j] / r;
+        erfcd = exp(-alpha * alpha * rsq);
+        t = 1.0 / (1.0 + EWALD_P * alpha * r);
+        erfcc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * erfcd;
+
+        forcecoul = prefactor * (erfcc / r + 2.0 * alpha / MY_PIS * erfcd + rsq * r / reff4 - 1 / r - r * f_shift[iparam_i][jparam_j] + r * s2d_shift[iparam_i][jparam_j] * (r - cut_coul)) * r;
+        if (factor_coul < 1.0) forcecoul -= (1.0 - factor_coul) * prefactor;
+        fpair = forcecoul / rsq;
+
+        f[i][0] += delx * fpair;
+        f[i][1] += dely * fpair;
+        f[i][2] += delz * fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx * fpair;
+          f[j][1] -= dely * fpair;
+          f[j][2] -= delz * fpair;
+        }
+
+        if (eflag) {
+          ecoul = prefactor * (erfcc + r / reff - 1 - r * erfcc_cut / cut_coul - r / reffc[iparam_i][jparam_j] + r / cut_coul + r * f_shift[iparam_i][jparam_j] * (r - cut_coul) - r * s2d_shift[iparam_i][jparam_j] * (r - cut_coul) * (r - cut_coul)* 0.5);
+          if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
+        } else
+          ecoul = 0.0;
+
+        if (evflag) ev_tally(i, j, nlocal, newton_pair, 0.0, ecoul, fpair, delx, dely, delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairCoulCTIP::self(Param *param, double qi)
+{
+ double s1=param->chi, s2=param->eta, s3=param->qmin, s4=param->qmax, s5=param->omega;
+
+ if ( qi < s3 ) {										
+ 	 return qi*((s1-2*s3*s5)+qi*(0.50*s2+s5))+s3*s3*s5;												
+ } else if ( qi < s4 ) {									
+ 	 return qi*(s1+qi*(0.50*s2));
+ } else {															
+ 	 return qi*((s1-2*s4*s5)+qi*(0.50*s2+s5))+s4*s4*s5;							
+ }
+
+ return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairCoulCTIP::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag, n + 1, n + 1, "pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++) setflag[i][j] = 0;
+
+  memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
+
+  memory->create(qeq_x,n+1,"pair:qeq_x");
+  memory->create(qeq_j,n+1,"pair:qeq_j");
+  memory->create(qeq_g,n+1,"pair:qeq_g");
+  memory->create(qeq_z,n+1,"pair:qeq_z");
+  memory->create(qeq_c,n+1,"pair:qeq_c");
+  memory->create(qeq_q1,n+1,"pair:qeq_q1");
+  memory->create(qeq_q2,n+1,"pair:qeq_q2");
+  memory->create(qeq_w,n+1,"pair:qeq_w");
+
+  map = new int[n+1];
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairCoulCTIP::settings(int narg, char **arg)
+{
+  if (narg != 2) error->all(FLERR, "Illegal pair_style command");
+
+  alpha = utils::numeric(FLERR, arg[0], false, lmp);
+  cut_coul = utils::numeric(FLERR, arg[1], false, lmp);
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairCoulCTIP::coeff(int narg, char **arg)
+{
+  if (!allocated) allocate();
+
+  map_element2type(narg-3, arg+3);
+
+  // read potential file and initialize potential parameters
+
+  read_file(arg[2]);
+  setup_params();
+
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairCoulCTIP::init_style()
+{
+  if (!atom->q_flag) error->all(FLERR, "Pair style coul/ctip requires atom attribute q");
+
+  neighbor->add_request(this);
+
+  cut_coulsq = cut_coul * cut_coul;
+
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairCoulCTIP::init_one(int /*i*/, int /*j*/)
+{
+  return cut_coul;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulCTIP::read_file(char *file)
+{
+  memory->sfree(params);
+  params = nullptr;
+  nparams = 0;
+  maxparam = 0;
+
+  // open file on proc 0
+  if (comm->me == 0) {
+    PotentialFileReader reader(lmp, file, "coul/ctip");
+    char * line;
+
+    while ((line = reader.next_line(NPARAMS_PER_LINE))) {
+      try {
+        ValueTokenizer values(line);
+
+        std::string iname = values.next_string();
+
+        // ielement = 1st args
+        int ielement;
+
+        for (ielement = 0; ielement < nelements; ielement++)
+          if (iname == elements[ielement]) break;
+
+        // load up parameter settings and error check their values
+
+        if (nparams == maxparam) {
+          maxparam += DELTA;
+          params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+                                              "pair:params");
+
+          // make certain all addional allocated storage is initialized
+          // to avoid false positives when checking with valgrind
+
+          memset(params + nparams, 0, DELTA*sizeof(Param));
+        }
+
+
+        params[nparams].ielement = ielement;
+        params[nparams].chi = values.next_double();
+        params[nparams].eta = values.next_double();
+        params[nparams].gamma = values.next_double();
+        params[nparams].zeta = values.next_double();
+        params[nparams].zcore = values.next_double();
+	params[nparams].qmin = values.next_double();
+	params[nparams].qmax = values.next_double();
+	params[nparams].omega = values.next_double();
+
+      } catch (TokenizerException &e) {
+        error->one(FLERR, e.what());
+      }
+
+      // parameter sanity check
+
+      if (params[nparams].eta < 0.0 || params[nparams].zeta < 0.0 ||
+          params[nparams].zcore < 0.0 || params[nparams].gamma < 0.0 || params[nparams].qmin > params[nparams].qmax || params[nparams].omega < 0.0 )
+        error->one(FLERR,"Illegal coul/ctip parameter");
+
+      nparams++;
+    }
+  }
+
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if (comm->me != 0) {
+    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulCTIP::setup_params()
+{
+  int i,m,n;
+
+  // set elem1param
+
+  memory->destroy(elem1param);
+  memory->create(elem1param,nelements,"pair:elem1param");
+
+  for (i = 0; i < nelements; i++) {
+    n = -1;
+    for (m = 0; m < nparams; m++) {
+      if (i == params[m].ielement) {
+        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+        n = m;
+      }
+    }
+    if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+    elem1param[i] = n;
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairCoulCTIP::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i, j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j], sizeof(int), 1, fp); }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairCoulCTIP::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i, j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
+      MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
+    }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairCoulCTIP::write_restart_settings(FILE *fp)
+{
+  fwrite(&alpha, sizeof(double), 1, fp);
+  fwrite(&cut_coul, sizeof(double), 1, fp);
+  fwrite(&offset_flag, sizeof(int), 1, fp);
+  fwrite(&mix_flag, sizeof(int), 1, fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairCoulCTIP::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    utils::sfread(FLERR, &alpha, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &cut_coul, sizeof(double), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error);
+  }
+  MPI_Bcast(&alpha, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&cut_coul, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world);
+  MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairCoulCTIP::extract(const char *str, int &dim)
+{
+  if (strcmp(str, "cut_coul") == 0) {
+    dim = 0;
+    return (void *) &cut_coul;
+  }
+  if (strcmp(str,"chi") == 0 && qeq_x) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_x[i] = params[map[i]].chi;
+      else qeq_x[i] = 0.0;
+    return (void *) qeq_x;
+  }
+  if (strcmp(str,"eta") == 0 && qeq_j) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_j[i] = params[map[i]].eta;
+      else qeq_j[i] = 0.0;
+    return (void *) qeq_j;
+  }
+  if (strcmp(str,"gamma") == 0 && qeq_g) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_g[i] = params[map[i]].gamma;
+      else qeq_g[i] = 0.0;
+    return (void *) qeq_g;
+  }
+  if (strcmp(str,"zeta") == 0 && qeq_z) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_z[i] = params[map[i]].zeta;
+      else qeq_z[i] = 0.0;
+    return (void *) qeq_z;
+  }
+  if (strcmp(str,"zcore") == 0 && qeq_c) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_c[i] = params[map[i]].zcore;
+      else qeq_c[i] = 0.0;
+    return (void *) qeq_c;
+  }
+  if (strcmp(str,"qmin") == 0 && qeq_q1) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_q1[i] = params[map[i]].qmin;
+      else qeq_q1[i] = 0.0;
+    return (void *) qeq_q1; 
+  }
+  if (strcmp(str,"qmax") == 0 && qeq_q2) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_q2[i] = params[map[i]].qmax;
+      else qeq_q2[i] = 0.0;
+    return (void *) qeq_q2;
+  }
+  if (strcmp(str,"omega") == 0 && qeq_w) {
+    dim = 1;
+    for (int i = 1; i <= atom->ntypes; i++)
+      if (map[i] >= 0) qeq_w[i] = params[map[i]].omega;
+      else qeq_w[i] = 0.0;
+    return (void *) qeq_w;
+  }
+  return nullptr;
+}
diff --git a/src/pair_coul_ctip.h b/src/pair_coul_ctip.h
new file mode 100644
index 0000000000..abf5bf7ae8
--- /dev/null
+++ b/src/pair_coul_ctip.h
@@ -0,0 +1,67 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(coul/ctip,PairCoulCTIP);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_COUL_CTIP_H
+#define LMP_PAIR_COUL_CTIP_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairCoulCTIP : public Pair {
+ public:
+  PairCoulCTIP(class LAMMPS *);
+  ~PairCoulCTIP() override;
+  void compute(int, int) override;
+  void settings(int, char **) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double init_one(int, int) override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_restart_settings(FILE *) override;
+  void read_restart_settings(FILE *) override;
+  void *extract(const char *, int &) override;
+
+  static constexpr int NPARAMS_PER_LINE = 9;
+
+ protected:
+  double cut_coul, cut_coulsq;
+  double alpha;
+
+  struct Param {
+    double chi, eta, gamma, zeta, zcore, qmin, qmax, omega;
+    int ielement;
+  };
+
+  Param *params;
+
+  double *qeq_x, *qeq_j, *qeq_g, *qeq_z, *qeq_c, *qeq_q1, *qeq_q2, *qeq_w;
+
+  void allocate();
+
+  void read_file(char *);
+  void setup_params();
+  double self(Param *, double);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

From 857315298814ab4af0f039e5beec4be108f59c00 Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Mon, 3 Jun 2024 11:11:40 -0700
Subject: [PATCH 018/336] Update src/QEQ/fix_qeq_ctip.cpp

Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
---
 src/QEQ/fix_qeq_ctip.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 36f087ddfd..162976f4a2 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -131,7 +131,7 @@ void FixQEqCTIP::pre_force(int /*vflag*/)
        matvecs += CG(b_t, t);        // CG on t - parallel
        matvecs /= 2;
        n=calculate_check_Q();
-       MPI_Allreduce(&n, &nout, 1, MPI_INTEGER, MPI_SUM, world);
+       MPI_Allreduce(&n, &nout, 1, MPI_INT, MPI_SUM, world);
        if (nout == 0) break;
   }
 

From c4b1704bd369cdae625b1155ed9a98f1f012c577 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Fri, 7 Jun 2024 11:13:41 -0400
Subject: [PATCH 019/336] added kokkos_omp tests

---
 unittest/force-styles/test_bond_style.cpp     | 105 ++++++
 unittest/force-styles/test_dihedral_style.cpp | 105 ++++++
 unittest/force-styles/test_fix_timestep.cpp   | 299 ++++++++++++++++++
 unittest/force-styles/test_improper_style.cpp | 102 ++++++
 4 files changed, 611 insertions(+)

diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index 185d28089e..c01d71f7d7 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -531,6 +531,111 @@ TEST(BondStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(BondStyle, kokkos_omp)
+{
+    if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+    if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+
+    LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
+                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(args, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /kk suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for KOKKOS package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    ErrorStats stats;
+    auto bond = lmp->force->bond;
+
+    EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
+    EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, 10 * epsilon);
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
+    EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon);
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
+
+    // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    //if (test_config.bond_style.substr(0, 6) != "hybrid")
+    //    EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
+
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(args, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+        bond = lmp->force->bond;
+
+        EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
+        EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
+
+        // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        //if (test_config.bond_style.substr(0, 6) != "hybrid")
+        //    EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
+
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
 
 TEST(BondStyle, numdiff)
 {
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index efc37b9e03..b3d712417b 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -533,6 +533,111 @@ TEST(DihedralStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(DihedralStyle, kokkos_omp)
+{
+    if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+    if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+
+    LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
+                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(args, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /kk suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for KOKKOS package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    ErrorStats stats;
+    auto dihedral = lmp->force->dihedral;
+
+    EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
+    EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress,
+                  10 * epsilon);
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
+    EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon);
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+
+    // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    //if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+    //    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+    //if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(args, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+        dihedral = lmp->force->dihedral;
+
+        EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
+        EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+
+        // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        //if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+        //    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
 
 TEST(DihedralStyle, numdiff)
 {
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index 2d2c2fa0b8..c1fd32817d 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -839,3 +839,302 @@ TEST(FixTimestep, omp)
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
+
+TEST(FixTimestep, kokkos_omp)
+{
+    if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+    if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+
+    LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
+                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp        = init_lammps(args, test_config);
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /kk suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for KOKKOS package
+    double epsilon = 5.0 * test_config.epsilon;
+    // relax test precision when using pppm and single precision FFTs
+#if defined(FFT_SINGLE)
+    if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
+#endif
+
+    ErrorStats stats;
+
+    EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
+    EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
+
+    int ifix = lmp->modify->find_fix("test");
+    if (ifix < 0) {
+        FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
+    } else {
+        Fix *fix = lmp->modify->fix[ifix];
+        if (fix->thermo_virial) {
+            EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress,
+                          epsilon);
+        }
+
+        stats.reset();
+        // global scalar
+        if (fix->scalar_flag) {
+            double value = fix->compute_scalar();
+            EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
+        }
+
+        // global vector
+        if (fix->vector_flag) {
+            int num = fix->size_vector;
+            EXPECT_EQ(num, test_config.global_vector.size());
+
+            for (int i = 0; i < num; ++i)
+                EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
+                                      epsilon);
+        }
+
+        // check t_target for thermostats
+
+        int dim     = -1;
+        double *ptr = (double *)fix->extract("t_target", dim);
+        if ((ptr != nullptr) && (dim == 0)) {
+            int ivar = lmp->input->variable->find("t_target");
+            if (ivar >= 0) {
+                double t_ref    = atof(lmp->input->variable->retrieve("t_target"));
+                double t_target = *ptr;
+                EXPECT_FP_LE_WITH_EPS(t_target, t_ref, epsilon);
+            }
+        }
+        if (print_stats && stats.has_data())
+            std::cerr << "global_data, normal run, verlet: " << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    restart_lammps(lmp, test_config, false, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
+    EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
+
+    ifix = lmp->modify->find_fix("test");
+    if (ifix < 0) {
+        FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
+    } else {
+        Fix *fix = lmp->modify->fix[ifix];
+        if (fix->thermo_virial) {
+            EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress,
+                          epsilon);
+        }
+
+        stats.reset();
+
+        // global scalar
+        if (fix->scalar_flag) {
+            double value = fix->compute_scalar();
+            EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
+        }
+
+        // global vector
+        if (fix->vector_flag) {
+            int num = fix->size_vector;
+            EXPECT_EQ(num, test_config.global_vector.size());
+
+            for (int i = 0; i < num; ++i)
+                EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
+                                      epsilon);
+        }
+        if (print_stats && stats.has_data())
+            std::cerr << "global_data, restart, verlet: " << stats << std::endl;
+    }
+
+    if (lmp->atom->rmass == nullptr) {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        restart_lammps(lmp, test_config, true, false);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
+        EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
+
+        ifix = lmp->modify->find_fix("test");
+        if (ifix < 0) {
+            FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
+        } else {
+            Fix *fix = lmp->modify->fix[ifix];
+            if (fix->thermo_virial) {
+                EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress,
+                              epsilon);
+            }
+
+            stats.reset();
+
+            // global scalar
+            if (fix->scalar_flag) {
+                double value = fix->compute_scalar();
+                EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
+            }
+
+            // global vector
+            if (fix->vector_flag) {
+                int num = fix->size_vector;
+                EXPECT_EQ(num, test_config.global_vector.size());
+
+                for (int i = 0; i < num; ++i)
+                    EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
+                                          epsilon);
+            }
+            if (print_stats && stats.has_data())
+                std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
+        }
+    }
+
+    // rigid fixes need work to test properly with r-RESPA,
+    // also, torque is not supported by respa/omp
+    ifix = lmp->modify->find_fix("test");
+    if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) {
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        cleanup_lammps(lmp, test_config);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        ::testing::internal::CaptureStdout();
+        lmp    = init_lammps(args, test_config, true);
+        output = ::testing::internal::GetCapturedStdout();
+        if (verbose) std::cout << output;
+
+        // lower required precision by two orders of magnitude to accommodate respa
+        epsilon *= 100.0;
+
+        EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
+        EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
+
+        ifix = lmp->modify->find_fix("test");
+        if (ifix < 0) {
+            FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
+        } else {
+            Fix *fix = lmp->modify->fix[ifix];
+            if (fix->thermo_virial) {
+                EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
+                              1000 * epsilon);
+            }
+
+            stats.reset();
+
+            // global scalar
+            if (fix->scalar_flag) {
+                double value = fix->compute_scalar();
+                EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
+            }
+
+            // global vector
+            if (fix->vector_flag) {
+                int num = fix->size_vector;
+                EXPECT_EQ(num, test_config.global_vector.size());
+
+                for (int i = 0; i < num; ++i)
+                    EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
+                                          10 * epsilon);
+            }
+            if (print_stats && stats.has_data())
+                std::cerr << "global_data, normal run, respa: " << stats << std::endl;
+        }
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        restart_lammps(lmp, test_config, false, true);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
+        EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
+
+        ifix = lmp->modify->find_fix("test");
+        if (ifix < 0) {
+            FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
+        } else {
+            Fix *fix = lmp->modify->fix[ifix];
+            if (fix->thermo_virial) {
+                EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
+                              1000 * epsilon);
+            }
+
+            stats.reset();
+
+            // global scalar
+            if (fix->scalar_flag) {
+                double value = fix->compute_scalar();
+                EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
+            }
+
+            // global vector
+            if (fix->vector_flag) {
+                int num = fix->size_vector;
+                EXPECT_EQ(num, test_config.global_vector.size());
+
+                for (int i = 0; i < num; ++i)
+                    EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
+                                          10 * epsilon);
+            }
+            if (print_stats && stats.has_data())
+                std::cerr << "global_data, restart, respa: " << stats << std::endl;
+        }
+
+        if (lmp->atom->rmass == nullptr) {
+            if (!verbose) ::testing::internal::CaptureStdout();
+            restart_lammps(lmp, test_config, true, true);
+            if (!verbose) ::testing::internal::GetCapturedStdout();
+
+            EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
+            EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
+
+            ifix = lmp->modify->find_fix("test");
+            if (ifix < 0) {
+                FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
+            } else {
+                Fix *fix = lmp->modify->fix[ifix];
+                if (fix->thermo_virial) {
+                    EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
+                                  1000 * epsilon);
+                }
+
+                stats.reset();
+
+                // global scalar
+                if (fix->scalar_flag) {
+                    double value = fix->compute_scalar();
+                    EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
+                }
+
+                // global vector
+                if (fix->vector_flag) {
+                    int num = fix->size_vector;
+                    EXPECT_EQ(num, test_config.global_vector.size());
+
+                    for (int i = 0; i < num; ++i)
+                        EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
+                                              10 * epsilon);
+                }
+                if (print_stats && stats.has_data())
+                    std::cerr << "global_data, rmass, respa: " << stats << std::endl;
+            }
+        }
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index ba3618d3dc..5c82efffe2 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -526,6 +526,108 @@ TEST(ImproperStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(ImproperStyle, kokkos_omp)
+{
+    if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
+    LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
+                         "-pk",           "omp",  "4",    "-sf",   "omp"};
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(args, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /kk suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for KOKKOS package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    ErrorStats stats;
+    auto improper = lmp->force->improper;
+
+    EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
+    EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress,
+                  10 * epsilon);
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
+    EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon);
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+    // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    //if (test_config.improper_style.substr(0, 6) != "hybrid")
+    //    EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(args, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+        improper = lmp->force->improper;
+
+        EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
+        EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
+        EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress,
+                      10 * epsilon);
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+        // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        //if (test_config.improper_style.substr(0, 6) != "hybrid")
+        //    EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
 TEST(ImproperStyle, numdiff)
 {
     if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();

From 0f4065f6cd0dffd6a078c815e2ee351b0668ead7 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Fri, 7 Jun 2024 15:41:14 -0400
Subject: [PATCH 020/336] Update test_improper_style.cpp

---
 unittest/force-styles/test_improper_style.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index 5c82efffe2..0945699b93 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -532,7 +532,7 @@ TEST(ImproperStyle, kokkos_omp)
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
     LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
-                         "-pk",           "omp",  "4",    "-sf",   "omp"};
+                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(args, test_config, true);

From 1eb8afcba4403cbafe61d8ab4015961eb9062d18 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Fri, 7 Jun 2024 16:25:52 -0400
Subject: [PATCH 021/336] Update dihedral-charmmfsw.yaml

---
 .../tests/dihedral-charmmfsw.yaml             | 138 +++++++++---------
 1 file changed, 73 insertions(+), 65 deletions(-)

diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
index 6d2035acc5..7471d01703 100644
--- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml
+++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
@@ -1,16 +1,24 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:18:02 2022
-epsilon: 5.0e-12
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Fri Jun  7 16:23:40 2024
+epsilon: 5e-12
 skip_tests:
 prerequisites: ! |
   atom full
   dihedral charmmfsw
+  pair lj/charmmfsw/coul/long
+  kspace ewald
 pre_commands: ! ""
 post_commands: ! |
   special_bonds charmm
-  pair_style lj/charmmfsw/coul/charmmfsh 7.0 8.0
+  pair_style lj/charmmfsw/coul/long 7.0 8.0
   pair_coeff * * 0.1 3.0
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
 input_file: in.fourmol
 dihedral_style: charmmfsw
 dihedral_coeff: ! |
@@ -23,68 +31,68 @@ extract: ! ""
 natoms: 29
 init_energy: 1317.959844120986
 init_stress: ! |2-
-   1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
+   1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
 init_forces: ! |2
-    1 -8.9693997732828734e+00 -4.2090832180473811e+01  1.3129896410266406e+02
-    2  3.2939174268614089e+01  1.3776993828220547e+01  6.6047608190284564e+00
-    3  5.5339891213774308e+01  1.1132435962327280e+02 -3.9478906486222957e+02
-    4 -1.1853376295969241e+02 -2.8731355857128989e+01  1.2940461683448865e+02
-    5 -1.1704542931552981e+01  5.1612910145764337e+00  1.1531982356444204e-01
-    6  1.0315985347478912e+02  2.7858195004320272e+01  1.1495266502109652e+02
-    7 -8.8909058225650583e+01 -2.3837347272152069e+01  3.9392213448182849e+00
-    8 -5.5853617515784052e+01  1.3539223737174332e+01 -6.3713599961688189e+01
-    9 -1.0311156651288640e+02 -3.6164116725708757e+00  3.5075828453521936e+01
-   10 -4.3826637468354527e+01 -1.5710289244173734e+02  1.3864307003008477e+02
-   11 -2.1622582834796196e+02 -3.3219826841101195e+02  1.4556774326995796e+02
-   12  7.1412702974492348e+01 -4.9974052650356612e+01  1.0723258124306223e+01
-   13  1.2983841333488790e+01  3.6226253549259608e+00 -1.7369216643277348e+01
-   14  2.1111361658245866e+02  4.1312473179030422e+02 -1.8177665169218727e+02
-   15  6.6205967662062449e+01  7.9562081373822039e+01 -9.6816806108613221e+01
-   16  7.8024062158787302e+01  3.4094331075850761e+01  5.9763314082458487e+00
-   17  1.7445214070241107e+01 -6.4435014330300476e+01  2.9813113022057500e+01
-   18  2.0800160412943211e-01  2.2891124106778022e+00  3.4660835897877700e+00
-   19 -8.0963080390688746e-01 -2.4045945217436877e+00 -1.8583563864926739e-01
-   20 -3.8753637434211785e-02 -5.5448402782730866e-01 -6.7086657947375039e-01
-   21 -1.3905969243613909e+00  9.2263911023596146e-01  2.4245678407761346e+00
-   22  1.3613731081665018e-01  8.4084293030416840e-02 -8.1025131035386821e-01
-   23  4.1866083933707599e-01 -5.5509350762570908e-02 -7.0997382727305158e-01
-   24  7.1694861345295280e-01 -2.3511767137443013e-01  8.0781359710835909e-01
-   25 -1.0629765873976795e+00 -1.8433966653787029e-01 -1.2964080715678894e+00
-   26 -3.5304755132121918e-01 -1.9129024515386733e-01 -4.7932022297094667e-01
-   27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01
-   28  3.0509542011027740e-01  4.6221002204910822e-02  8.8498260667955922e-02
-   29  1.1311031171809240e+00  4.1894808967987129e-01  6.1703656720310460e-02
-run_energy: 1317.131427833181
+    1 -8.4495823087185045e+00 -4.2093267311705702e+01  1.3127601096975565e+02
+    2  3.2955286246430603e+01  1.4197862367303932e+01  6.5737468396698198e+00
+    3  5.5379495674167998e+01  1.1132071223210043e+02 -3.9482412875033083e+02
+    4 -1.1858181316779913e+02 -2.8990527442440381e+01  1.2941802628776989e+02
+    5 -1.1725492019162079e+01  4.9957619825587676e+00 -3.0833481208284885e-02
+    6  1.0265333887870889e+02  2.6871874547968563e+01  1.1613264119135926e+02
+    7 -8.8669444103938488e+01 -2.3270351424100422e+01  3.3781558210189599e+00
+    8 -5.6033173544494232e+01  1.5086553258749724e+01 -6.4873650226542736e+01
+    9 -1.0305783201835528e+02 -4.1694415283402950e+00  3.5635076710354952e+01
+   10 -4.3800895211309843e+01 -1.5717189146372669e+02  1.3863857167187743e+02
+   11 -2.1612127645703450e+02 -3.3255620636228798e+02  1.4567907068057804e+02
+   12  7.0801896755869336e+01 -4.9080793932425259e+01  1.0551732324411901e+01
+   13  1.3070532642211209e+01  3.5439498581558277e+00 -1.7387037727207378e+01
+   14  2.1125526955379084e+02  4.1303923294612446e+02 -1.8185565171257250e+02
+   15  6.6273615987383451e+01  7.9487781984517156e+01 -9.6811594036094661e+01
+   16  7.8648715327068601e+01  3.2632780804105394e+01  5.6133424643389045e+00
+   17  1.6997670471627025e+01 -6.3564865442710733e+01  3.0643412719807134e+01
+   18 -2.9782217093586932e-01  9.0977876216714204e-01  5.3713429327160087e+00
+   19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00
+   20  2.0674863286431353e-01  7.2059999679532930e-02 -1.6408287496352498e+00
+   21 -1.8073798905964571e+00  2.1168316232834064e-01  4.1082142847656966e+00
+   22  3.2816238237015610e-01  2.8407694001718581e-01 -1.6814470254759213e+00
+   23  7.0151519587332423e-01  3.9079005819215124e-01 -1.5341532061974170e+00
+   24  1.1307164354518966e+00 -2.5367929767337531e+00  1.5248610042874839e+00
+   25 -1.4493138048482663e+00  8.2285992018801579e-01 -1.7696224878524753e+00
+   26 -3.8764215782897815e-01  1.1220736742810804e+00 -7.9026410030298877e-01
+   27 -1.6517613920874896e-01 -2.6637900606557841e+00  7.6582304907420817e-01
+   28 -1.1637543282823337e-01  1.2457697274803017e+00 -4.7750942874139402e-01
+   29  9.2340647324242942e-01  1.6462984669571890e+00 -4.8198403955260793e-01
+run_energy: 1317.1311369402445
 run_stress: ! |2-
-   1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02  1.1435865928680047e+02 -5.7664143378423546e+01
+   1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02  1.1435750690497653e+02 -5.7663186847584967e+01
 run_forces: ! |2
-    1 -8.5717926119025947e+00 -4.3091412260618227e+01  1.3316006725249042e+02
-    2  3.1997674214676874e+01  1.3654655784189870e+01  6.2828676384712061e+00
-    3  5.5770382737530170e+01  1.1281783434187146e+02 -3.9721453377879095e+02
-    4 -1.1789680795379847e+02 -2.8447706749956993e+01  1.2952665428714013e+02
-    5 -1.1819996113850017e+01  5.0146666822935302e+00  3.2281792318776925e-02
-    6  1.0058447730534851e+02  2.4972369765865452e+01  1.1633752546321533e+02
-    7 -8.8848296871465919e+01 -2.4542246520962529e+01  4.1058609991775068e+00
-    8 -5.2109635323526945e+01  1.7483153474801384e+01 -6.4894524111023628e+01
-    9 -1.0299581329057062e+02 -3.0071901661917311e+00  3.4614355229661122e+01
-   10 -4.6248656852080643e+01 -1.5989736943052526e+02  1.3946110129960286e+02
-   11 -2.0744046131487352e+02 -3.1349391104875059e+02  1.3657355191843646e+02
-   12  7.1878446763226236e+01 -5.0535379590486308e+01  1.0860480569904183e+01
-   13  1.2656630660306188e+01  3.5801817290072018e+00 -1.6968929416398453e+01
-   14  2.0156828471782353e+02  3.9593474256507108e+02 -1.7304498843642651e+02
-   15  6.6938931982383480e+01  7.9950072669406069e+01 -9.7082424123877473e+01
-   16  7.9480812177410172e+01  3.5274424529763422e+01  6.1163506563185468e+00
-   17  1.6544041468715115e+01 -6.5589692620159624e+01  2.9781616838343403e+01
-   18  2.1267286099045599e-01  2.2942619216574771e+00  3.4659719272782654e+00
-   19 -8.1337490705231874e-01 -2.4098575977295353e+00 -1.8396289009644590e-01
-   20 -3.7941149699885969e-02 -5.5340608883683873e-01 -6.6993848517114352e-01
-   21 -1.3889998509458839e+00  9.1890355468961316e-01  2.4229472564481020e+00
-   22  1.3595436261854707e-01  8.5481963099478642e-02 -8.0999717836214991e-01
-   23  4.1797076633887387e-01 -5.5351208630107784e-02 -7.0920364554695203e-01
-   24  7.1594583142507817e-01 -2.3421203522820028e-01  8.0152300676926436e-01
-   25 -1.0620978751652836e+00 -1.8302578820695936e-01 -1.2914119694215400e+00
-   26 -3.5226930669430428e-01 -1.9104656198469849e-01 -4.7741349806842143e-01
-   27 -7.4942338430179933e-01 -2.1202918409495525e-01 -3.4599837098455843e-01
-   28  3.0447869914249726e-01  4.5993592160623709e-02  8.8399467006803928e-02
-   29  1.1288622579925440e+00  4.1709427848592429e-01  6.1770301585805341e-02
+    1 -8.0518901941899230e+00 -4.3096367090096322e+01  1.3313778139599958e+02
+    2  3.2013481991506723e+01  1.4077346397605854e+01  6.2522352366075085e+00
+    3  5.5810044522534213e+01  1.1281742601031006e+02 -3.9725644902356771e+02
+    4 -1.1794544358562118e+02 -2.8707833770490584e+01  1.2954158597198622e+02
+    5 -1.1838945174304827e+01  4.8504969435155152e+00 -1.1256430929176942e-01
+    6  1.0008131471340151e+02  2.3988695498148282e+01  1.1752209732799237e+02
+    7 -8.8605890744643219e+01 -2.3973375104438055e+01  3.5418409020883734e+00
+    8 -5.2308514081929204e+01  1.9010432786021454e+01 -6.6050455196203870e+01
+    9 -1.0293882135382280e+02 -3.5526976911569950e+00  3.5171689213174361e+01
+   10 -4.6209455515089303e+01 -1.5994970942668488e+02  1.3945177765533629e+02
+   11 -2.0733422054084303e+02 -3.1385034825718981e+02  1.3668559958848857e+02
+   12  7.1264960283730915e+01 -4.9640326359414779e+01  1.0687314258110199e+01
+   13  1.2743209574749716e+01  3.5012831066691179e+00 -1.6986768868030108e+01
+   14  2.0170735537873088e+02  3.9584168841694702e+02 -1.7312142652232615e+02
+   15  6.7008060372700498e+01  7.9875982479596885e+01 -9.7075109158087457e+01
+   16  8.0101160152015950e+01  3.3807719530525624e+01  5.7541986688502380e+00
+   17  1.6098998929351538e+01 -6.4721248656229804e+01  3.0611178795194018e+01
+   18 -2.9822135623464524e-01  9.0947655129928451e-01  5.3657226225040500e+00
+   19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00
+   20  2.1028884230638495e-01  7.5822131484023461e-02 -1.6377040958987441e+00
+   21 -1.8053872424510746e+00  2.1708045024223613e-01  4.1012209567019573e+00
+   22  3.2722543009028110e-01  2.8074937789538984e-01 -1.6785706033402996e+00
+   23  7.0113324051430059e-01  3.8742198701747005e-01 -1.5306723636576418e+00
+   24  1.1285374821310161e+00 -2.5289449949122149e+00  1.5163247086300022e+00
+   25 -1.4473049896166936e+00  8.2044874733470075e-01 -1.7626433223928939e+00
+   26 -3.8678075096816217e-01  1.1184903887538962e+00 -7.8645933205507257e-01
+   27 -1.6232096948469099e-01 -2.6617496295624394e+00  7.5993032616360967e-01
+   28 -1.1760372999850954e-01  1.2449226724055906e+00 -4.7476190178894107e-01
+   29  9.2029585218534626e-01  1.6442985963932129e+00 -4.7881517440734922e-01
 ...

From bdf243e36a3d4b73c461828bd2c70c1a6bd47e85 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Fri, 7 Jun 2024 19:41:58 -0400
Subject: [PATCH 022/336] more kokkos tests

---
 unittest/force-styles/test_angle_style.cpp    | 126 +++++++++++++++++-
 .../tests/fix-timestep-gravity.yaml           |  77 +++++++++++
 .../tests/fix-timestep-wall_reflect.yaml      |  78 +++++++++++
 3 files changed, 280 insertions(+), 1 deletion(-)
 create mode 100644 unittest/force-styles/tests/fix-timestep-gravity.yaml
 create mode 100644 unittest/force-styles/tests/fix-timestep-wall_reflect.yaml

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 010fabd6e2..683ce48877 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
     }
 
     command("run 0 post no");
+    command("variable write_data_pair index ii");
     command("write_restart " + cfg.basename + ".restart");
-    command("write_data " + cfg.basename + ".data");
+    command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
     command("write_coeff " + cfg.basename + "-coeffs.in");
 
     return lmp;
@@ -529,6 +530,126 @@ TEST(AngleStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(AngleStyle, kokkos_omp)
+{
+  if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+  if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+  if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+
+  LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
+                       "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+
+  ::testing::internal::CaptureStdout();
+  LAMMPS *lmp = init_lammps(args, test_config, true);
+
+  std::string output = ::testing::internal::GetCapturedStdout();
+  if (verbose) std::cout << output;
+
+  if (!lmp) {
+    std::cerr << "One or more prerequisite styles with /kk suffix\n"
+    "are not available in this LAMMPS configuration:\n";
+    for (auto &prerequisite : test_config.prerequisites) {
+      std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+    }
+    GTEST_SKIP();
+  }
+
+  EXPECT_THAT(output, StartsWith("LAMMPS ("));
+  EXPECT_THAT(output, HasSubstr("Loop time"));
+
+  // abort if running in parallel and not all atoms are local
+  const int nlocal = lmp->atom->nlocal;
+  ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+  // relax error a bit for KOKKOS package
+  double epsilon = 5.0 * test_config.epsilon;
+
+  ErrorStats stats;
+  auto angle = lmp->force->angle;
+
+  EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
+  EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon);
+
+  stats.reset();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+  if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  run_lammps(lmp);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+
+  EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
+  EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon);
+
+  stats.reset();
+  int id        = lmp->modify->find_compute("sum");
+  double energy = lmp->modify->compute[id]->compute_scalar();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
+  EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
+  if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  cleanup_lammps(lmp, test_config);
+  lmp = init_lammps(args, test_config, false);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+
+  // skip over these tests if newton bond is forced to be on
+  if (lmp->force->newton_bond == 0) {
+    angle = lmp->force->angle;
+
+    EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
+    EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress,
+                  2 * epsilon);
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
+    EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon);
+
+    stats.reset();
+    id     = lmp->modify->find_compute("sum");
+    energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+  }
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  restart_lammps(lmp, test_config);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+
+  angle = lmp->force->angle;
+  EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
+  EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon);
+
+  stats.reset();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+  if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  data_lammps(lmp, test_config);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+
+  angle = lmp->force->angle;
+  EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
+  EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon);
+
+  stats.reset();
+  EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
+  if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
+
+  if (!verbose) ::testing::internal::CaptureStdout();
+  cleanup_lammps(lmp, test_config);
+  if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
+
 TEST(AngleStyle, numdiff)
 {
     if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
@@ -586,6 +707,9 @@ TEST(AngleStyle, single)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
+    // angle-spica test not compatible with pair zero
+    if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP();
+
     LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     // create a LAMMPS instance with standard settings to detect the number of atom types
diff --git a/unittest/force-styles/tests/fix-timestep-gravity.yaml b/unittest/force-styles/tests/fix-timestep-gravity.yaml
new file mode 100644
index 0000000000..0fad7548ce
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-gravity.yaml
@@ -0,0 +1,77 @@
+---
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Fri Jun  7 18:18:25 2024
+epsilon: 2e-14
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix gravity
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute gravity 1.0 chute 24.0
+input_file: in.fourmol
+natoms: 29
+global_scalar: -186.21588194703688
+run_pos: ! |2
+    1 -2.7011524053324809e-01  2.4912159905686591e+00 -1.6772297284757851e-01
+    2  3.1038065295954353e-01  2.9612354631097353e+00 -8.5542808521697811e-01
+    3 -7.0364515675550809e-01  1.2305509956066307e+00 -6.2853972432728245e-01
+    4 -1.5814755764271355e+00  1.4837407818930601e+00 -1.2546355384456112e+00
+    5 -9.0685727950632855e-01  9.2652103885643056e-01  3.9877765004406607e-01
+    6  2.4865756250605056e-01  2.8313021504286667e-01 -1.2321877880510159e+00
+    7  3.4177563359756546e-01 -2.2646551100204085e-02 -2.5299935962974427e+00
+    8  1.1746955801477847e+00 -4.8863228562722372e-01 -6.3859878398896053e-01
+    9  1.3803927801722946e+00 -2.5274721030710312e-01  2.8277540402938711e-01
+   10  2.0514168793021708e+00 -1.4604063740395892e+00 -9.8400190568066226e-01
+   11  1.7881435516754824e+00 -1.9921863273005540e+00 -1.8898246996050880e+00
+   12  3.0066410611543031e+00 -4.9013350496741503e-01 -1.6239542655936290e+00
+   13  4.0518806531445115e+00 -8.9202011608041198e-01 -1.6407650078368909e+00
+   14  2.6070366917787502e+00 -4.1789253965818390e-01 -2.6641648157184719e+00
+   15  2.9698690757945712e+00  5.5422613165076606e-01 -1.2349666570200868e+00
+   16  2.6750433267807354e+00 -2.4124119054731139e+00 -2.4200201031436729e-02
+   17  2.2156981357736640e+00 -2.0897985186874832e+00  1.1955506246002150e+00
+   18  2.1369701703650730e+00  3.0158507412663567e+00 -3.5179348336329874e+00
+   19  1.5355837136010813e+00  2.6255292355230471e+00 -4.2353987779638791e+00
+   20  2.7727573005632222e+00  3.6923910449548529e+00 -3.9330842459074575e+00
+   21  4.9040128072602780e+00 -4.0752348172210793e+00 -3.6210314709290508e+00
+   22  4.3582355554422358e+00 -4.2126119427251041e+00 -4.4612844196275327e+00
+   23  5.7439382849267391e+00 -3.5821957939245763e+00 -3.8766361295905272e+00
+   24  2.0689243582926142e+00  3.1513346907679298e+00  3.1550389755253740e+00
+   25  1.3045351331996820e+00  3.2665125706102396e+00  2.5111855257988016e+00
+   26  2.5809237402745016e+00  4.0117602605510552e+00  3.2212060529110351e+00
+   27 -1.9611343130738399e+00 -4.3563411931703371e+00  2.1098293115633115e+00
+   28 -2.7473562684531423e+00 -4.0200819932397094e+00  1.5830052163438753e+00
+   29 -1.3126000191413181e+00 -3.5962518039538049e+00  2.2746342468776262e+00
+run_vel: ! |2
+    1  8.5109316362519602e-03  1.6516406178041225e-02  4.0257714026516490e-03
+    2  5.7905065636750398e-03  5.1791699425406436e-03 -2.2017480092926239e-03
+    3 -7.8894719894931995e-03 -1.2926551567076078e-02 -4.8628730461282299e-03
+    4 -3.4295470362380558e-03 -6.5722892097571746e-03 -1.8829188761635013e-03
+    5 -1.0681603783771049e-02 -9.8906780943397981e-03 -3.6055286238584373e-03
+    6 -3.9336305872108561e-02  4.6817061595703827e-02  3.6384037056681029e-02
+    7  1.2506966720148773e-03 -1.0128524534170577e-02 -5.2332706579662443e-02
+    8  8.2468284595410245e-03 -3.3507253921233483e-03  3.3792643567964936e-02
+    9  1.9047748330960573e-03  3.7365546038062030e-03  1.4282953976985591e-02
+   10  2.9541804094488457e-02 -2.9249578764884845e-02 -1.5782532313799533e-02
+   11 -4.4432389113943276e-03 -3.7481385250923384e-03 -3.1108652606538687e-03
+   12  2.6100024018558595e-03 -3.4774153956887568e-04 -3.8285319045691822e-03
+   13  3.0935312727166267e-03  5.8171061330117716e-03 -1.5591293903673509e-03
+   14  3.8649754630719264e-03 -5.7939995647665818e-03 -4.7122979565915029e-03
+   15 -1.5144371403513141e-03 -5.8554729975123223e-03  5.5293936706684987e-03
+   16  1.9021857268539524e-02 -1.3262466239526659e-02 -4.6403106382465122e-02
+   17 -1.2555912712280654e-02  9.7527665332939554e-03  3.6532080503688211e-02
+   18 -8.0065804266645272e-04 -8.6270492707191733e-04 -1.4483038883094412e-03
+   19  1.2452390676359983e-03 -2.5061097417265706e-03  7.2998631503948365e-03
+   20  3.5930060125155812e-03  3.6938860172789413e-03  3.2322732818512918e-03
+   21 -1.4689221613126495e-03 -2.7352114343278191e-04  7.0581636636453274e-04
+   22 -7.0694199291104270e-03 -4.2577148850801560e-03  2.8079118466590249e-04
+   23  6.0446963030489327e-03 -1.4000131557522955e-03  2.5819754912914830e-03
+   24  3.1926378195318940e-04 -9.9445656410519171e-04  1.5000005630965910e-04
+   25  1.3789764900432326e-04 -4.4335894352437377e-03 -8.1808125296921569e-04
+   26  2.0485904111190159e-03  2.7813358701245998e-03  4.3245727192292643e-03
+   27  4.5604112517415882e-04 -1.0305523728567508e-03  2.1188060606882085e-04
+   28 -6.2544520903728557e-03  1.4127711133453905e-03 -1.8429821874182827e-03
+   29  6.4110630400058470e-04  3.1273432599821832e-03  3.7253671183308450e-03
+...
diff --git a/unittest/force-styles/tests/fix-timestep-wall_reflect.yaml b/unittest/force-styles/tests/fix-timestep-wall_reflect.yaml
new file mode 100644
index 0000000000..ed9ac69350
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-wall_reflect.yaml
@@ -0,0 +1,78 @@
+---
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Fri Jun  7 18:23:44 2024
+epsilon: 4e-14
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix nve
+  fix wall/reflect
+pre_commands: ! |
+  boundary f f f
+post_commands: ! |
+  fix move all nve
+  fix test solute wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE units box
+input_file: in.fourmol
+natoms: 29
+run_pos: ! |2
+    1 -2.7045559775384026e-01  2.4912159905679729e+00 -1.6695851791541885e-01
+    2  3.1004029573899528e-01  2.9612354631094391e+00 -8.5466363037021464e-01
+    3 -7.0398551400789466e-01  1.2305509955830618e+00 -6.2777526944456274e-01
+    4 -1.5818159336499285e+00  1.4837407818929933e+00 -1.2538710836062004e+00
+    5 -9.0719763672789266e-01  9.2652103885675297e-01  3.9954210488374786e-01
+    6  2.4831720524855988e-01  2.8313021497871271e-01 -1.2314233331711453e+00
+    7  3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
+    8  1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01
+    9  1.3800524229500313e+00 -2.5274721030406683e-01  2.8353985887095157e-01
+   10  2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
+   11  1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
+   12  3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
+   13  4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
+   14  2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
+   15  2.9695287185712913e+00  5.5422613165234036e-01 -1.2342022021790127e+00
+   16  2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
+   17  2.2153577785283796e+00 -2.0897985186907717e+00  1.1963150794479436e+00
+   18  2.1369701704094664e+00  3.0158507413593139e+00 -3.5179348337135590e+00
+   19  1.5355837135395243e+00  2.6255292354730009e+00 -4.2353987771401354e+00
+   20  2.7727573003748263e+00  3.6923910441179069e+00 -3.9330842453167185e+00
+   21  4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
+   22  4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
+   23  5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
+   24  2.0689243582454213e+00  3.1513346907303501e+00  3.1550389751128463e+00
+   25  1.3045351331414130e+00  3.2665125705869009e+00  2.5111855257365274e+00
+   26  2.5809237402714267e+00  4.0117602605512728e+00  3.2212060528800821e+00
+   27 -1.9611343130357228e+00 -4.3563411931359752e+00  2.1098293115523705e+00
+   28 -2.7473562684513411e+00 -4.0200819932379330e+00  1.5830052163433954e+00
+   29 -1.3126000191359855e+00 -3.5962518039482929e+00  2.2746342468737835e+00
+run_vel: ! |2
+    1  8.1705744183262832e-03  1.6516406176274298e-02  4.7902264318913203e-03
+    2  5.4501493445687828e-03  5.1791699408496447e-03 -1.4372931530376549e-03
+    3 -8.2298292722385574e-03 -1.2926551614621364e-02 -4.0984181178163699e-03
+    4 -3.7699042590093523e-03 -6.5722892098813894e-03 -1.1184640360133299e-03
+    5 -1.1021961004346582e-02 -9.8906780939336091e-03 -2.8410737829284408e-03
+    6 -3.9676663166400027e-02  4.6817061464710263e-02  3.7148491979476131e-02
+    7  9.1033953013898742e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
+    8  7.9064712058855742e-03 -3.3507254552631576e-03  3.4557098492564650e-02
+    9  1.5644176117320932e-03  3.7365546102722212e-03  1.5047408822037651e-02
+   10  2.9201446820573192e-02 -2.9249578745486147e-02 -1.5018077424322544e-02
+   11 -4.7835961513517542e-03 -3.7481385134185202e-03 -2.3464104142290089e-03
+   12  2.2696451841920694e-03 -3.4774154398129690e-04 -3.0640770327796979e-03
+   13  2.7531740451953164e-03  5.8171061612840493e-03 -7.9467454022160377e-04
+   14  3.5246182371994183e-03 -5.7939995585585503e-03 -3.9478431172751344e-03
+   15 -1.8547943640122972e-03 -5.8554729942777778e-03  6.2938485140538692e-03
+   16  1.8681499973445252e-02 -1.3262466204585332e-02 -4.5638651457003250e-02
+   17 -1.2896269981100378e-02  9.7527665265956451e-03  3.7296535360836762e-02
+   18 -8.0065795274987550e-04 -8.6270473974390605e-04 -1.4483040536385806e-03
+   19  1.2452390067376805e-03 -2.5061097800836356e-03  7.2998639311871892e-03
+   20  3.5930058460518109e-03  3.6938852051849871e-03  3.2322738480194770e-03
+   21 -1.4689219756961604e-03 -2.7352107824530231e-04  7.0581625180892046e-04
+   22 -7.0694199165145140e-03 -4.2577148692717554e-03  2.8079117911323815e-04
+   23  6.0446963236685256e-03 -1.4000131545098772e-03  2.5819754799379755e-03
+   24  3.1926368451268056e-04 -9.9445664487428712e-04  1.4999960207062358e-04
+   25  1.3789752933078488e-04 -4.4335894831520773e-03 -8.1808138106080109e-04
+   26  2.0485904023410002e-03  2.7813358660936120e-03  4.3245726853349290e-03
+   27  4.5604120293369819e-04 -1.0305523026921102e-03  2.1188058381358391e-04
+   28 -6.2544520861855151e-03  1.4127711176146864e-03 -1.8429821884794260e-03
+   29  6.4110631534402261e-04  3.1273432719593807e-03  3.7253671105656745e-03
+...

From 95af3cdab20dedef9d30e661db8f08b9766f980a Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 13 Jun 2024 12:18:42 -0400
Subject: [PATCH 023/336] added dihedral charmfsw kokkos test

---
 unittest/force-styles/test_fix_timestep.cpp   |   14 +-
 unittest/force-styles/tests/dump.dpdrx        | 9603 +++++++++++++++++
 .../tests/fix-timestep-dt_reset.yaml          |   78 +
 .../tests/fix-timestep-freeze.yaml            |   77 +
 .../tests/fix-timestep-langevin.yaml          |   78 +
 .../tests/fix-timestep-nve_sphere.yaml        |   12 +-
 .../tests/fix-timestep-shardlow copy.yaml     |   91 +
 .../tests/fix-timestep-shardlow.yaml          | 1753 +++
 .../tests/fix-timestep-viscous.yaml           |   76 +
 unittest/force-styles/tests/in.dpdrx-shardlow |   58 +
 unittest/force-styles/tests/kinetics.dpdrx    |   12 +
 unittest/force-styles/tests/params.exp6       |   16 +
 unittest/force-styles/tests/table.eos         | 4006 +++++++
 unittest/force-styles/tests/thermo.dpdrx      |   17 +
 14 files changed, 15883 insertions(+), 8 deletions(-)
 create mode 100644 unittest/force-styles/tests/dump.dpdrx
 create mode 100644 unittest/force-styles/tests/fix-timestep-dt_reset.yaml
 create mode 100644 unittest/force-styles/tests/fix-timestep-freeze.yaml
 create mode 100644 unittest/force-styles/tests/fix-timestep-langevin.yaml
 create mode 100644 unittest/force-styles/tests/fix-timestep-shardlow copy.yaml
 create mode 100644 unittest/force-styles/tests/fix-timestep-shardlow.yaml
 create mode 100644 unittest/force-styles/tests/fix-timestep-viscous.yaml
 create mode 100644 unittest/force-styles/tests/in.dpdrx-shardlow
 create mode 100644 unittest/force-styles/tests/kinetics.dpdrx
 create mode 100644 unittest/force-styles/tests/params.exp6
 create mode 100644 unittest/force-styles/tests/table.eos
 create mode 100644 unittest/force-styles/tests/thermo.dpdrx

diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index c1fd32817d..ce82cc8b4e 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -104,8 +104,13 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r
 
     if (use_respa) command("run_style respa 2 1 bond 1 pair 2");
 
-    // set up molecular system force field
+    std::cerr << "============ test_config.input_file = " << test_config.input_file << "\n\n";
 
+    if (!utils::strmatch(test_config.input_file, "in.dpdrx-shardlow") ) {
+
+    std::cerr << "set up molecular system force field\n\n";
+
+    // set up molecular system force field
     command("pair_style lj/cut 8.0");
     command("pair_coeff  1 1  0.02   2.5");
     command("pair_coeff  2 2  0.005  1.0");
@@ -126,11 +131,16 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r
     command("angle_coeff  4 100.0 108.5");
     command("group solute  molecule 1:2");
     command("group solvent molecule 3:5");
+    }
 
     for (auto &post_command : cfg.post_commands)
         command(post_command);
 
-    command("timestep 0.25");
+    if (utils::strmatch(test_config.input_file, "in.dpdrx-shardlow") )
+      command("timestep 0.001");
+    else
+      command("timestep 0.25");
+
     command("run 0 post no");
     command("thermo 2");
     command("run 4 post no start 0 stop 8");
diff --git a/unittest/force-styles/tests/dump.dpdrx b/unittest/force-styles/tests/dump.dpdrx
new file mode 100644
index 0000000000..a4ecaed3e7
--- /dev/null
+++ b/unittest/force-styles/tests/dump.dpdrx
@@ -0,0 +1,9603 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+864
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 6.9130545060664147e+01
+0.0000000000000000e+00 6.5176902932690410e+01
+0.0000000000000000e+00 3.9912538800000000e+01
+ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
+1 0.960146 2.7157 1.66302 0.0298971 3.375 -1.27729 0 8.89219 0 2065 1
+2 6.72103 2.7157 4.98907 -0.0916375 -0.89202 -2.71041 0 8.89219 0 2065 1
+3 10.5616 8.14711 4.98907 -2.47702 -0.702544 1.34214 0 8.89219 0 2065 1
+4 4.80073 8.14711 1.66302 2.86217 -0.0962787 1.65153 0 8.89219 0 2065 1
+5 0.960146 2.7157 8.31511 2.23564 -1.66191 -0.712413 0 8.89219 0 2065 1
+6 6.72103 2.7157 11.6412 -1.50246 -4.1326 -1.68088 0 8.89219 0 2065 1
+7 10.5616 8.14711 11.6412 -2.58797 -0.209265 0.652811 0 8.89219 0 2065 1
+8 4.80073 8.14711 8.31511 0.806222 1.66299 1.2147 0 8.89219 0 2065 1
+9 0.960146 2.7157 14.9672 -5.62215 1.03099 -3.68979 0 8.89219 0 2065 1
+10 6.72103 2.7157 18.2932 -1.14612 0.31607 2.59875 0 8.89219 0 2065 1
+11 10.5616 8.14711 18.2932 -7.86518 -2.54936 -2.21934 0 8.89219 0 2065 1
+12 4.80073 8.14711 14.9672 0.33337 -1.48791 1.42581 0 8.89219 0 2065 1
+13 0.960146 2.7157 21.6193 2.31129 -1.00271 2.06243 0 8.89219 0 2065 1
+14 6.72103 2.7157 24.9453 -4.48641 -0.929021 -0.306855 0 8.89219 0 2065 1
+15 10.5616 8.14711 24.9453 2.40329 2.98566 -3.87777 0 8.89219 0 2065 1
+16 4.80073 8.14711 21.6193 -2.1382 -1.31317 -1.57304 0 8.89219 0 2065 1
+17 0.960146 2.7157 28.2714 -3.38386 2.97775 -2.77103 0 8.89219 0 2065 1
+18 6.72103 2.7157 31.5974 2.81345 6.10352 -3.61476 0 8.89219 0 2065 1
+19 10.5616 8.14711 31.5974 -1.82359 -0.560251 1.87919 0 8.89219 0 2065 1
+20 4.80073 8.14711 28.2714 -5.15408 -0.78456 4.62953 0 8.89219 0 2065 1
+21 0.960146 2.7157 34.9235 0.918087 -2.79282 -1.86064 0 8.89219 0 2065 1
+22 6.72103 2.7157 38.2495 0.579344 3.6633 -2.00385 0 8.89219 0 2065 1
+23 10.5616 8.14711 38.2495 2.55762 1.06325 2.73608 0 8.89219 0 2065 1
+24 4.80073 8.14711 34.9235 4.24546 3.4903 0.771048 0 8.89219 0 2065 1
+25 12.4819 2.7157 1.66302 2.51859 -0.555496 0.520097 0 8.89219 0 2065 1
+26 18.2428 2.7157 4.98907 2.53093 1.45041 -2.55284 0 8.89219 0 2065 1
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+31 22.0834 8.14711 11.6412 -5.84297 0.797468 0.0465523 0 8.89219 0 2065 1
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+38 18.2428 2.7157 24.9453 -6.98377 1.70446 -4.42705 0 8.89219 0 2065 1
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+44 16.3225 8.14711 28.2714 -0.909387 3.27857 2.24346 0 8.89219 0 2065 1
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+46 18.2427 2.71831 38.2504 -0.132174 2.60773 0.920431 0.00113659 8.90266 2.39773e-21 2067.67 0.999453
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+53 24.0017 2.71955 8.31511 -1.92127 3.84794 -0.00142614 -0.000453241 8.88369 2.17087e-21 2063.3 0.999465
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+56 27.8435 8.15214 8.32008 -0.787074 5.02545 4.96872 -0.00170251 8.91567 2.43162e-21 2069.83 0.999447
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+59 33.6089 8.14753 18.2944 3.78421 0.414892 1.19093 0.000422747 8.89076 2.24006e-21 2064.99 0.999461
+60 27.8391 8.15015 14.9707 -5.18999 3.03604 3.51781 -0.00163616 8.90116 2.28613e-21 2066.76 0.999456
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+63 33.6013 8.14819 24.9457 -3.86373 1.0757 0.364135 -0.000565096 8.91585 2.45177e-21 2070.11 0.999446
+64 27.8483 8.14957 21.6182 4.05163 2.45421 -1.12261 0.00464946 8.88698 2.24452e-21 2065.09 0.99946
+65 24.0054 2.71646 28.2631 1.78625 0.752687 -8.24254 -0.00195844 8.89983 2.31254e-21 2066.41 0.999457
+66 29.7624 2.71611 31.5966 -2.13232 0.403732 -0.810473 -0.0027691 8.88963 2.17501e-21 2064.07 0.999463
+67 33.6057 8.14678 31.5932 0.530187 -0.328767 -4.1886 -0.0006376 8.87322 2.03083e-21 2061.04 0.999472
+68 27.8402 8.15199 28.2757 -3.99783 4.87766 4.32244 -0.00177473 8.90003 2.27922e-21 2066.49 0.999456
+69 24.0021 2.71806 34.9222 -1.57072 2.35583 -1.22274 -0.00236483 8.89625 2.25621e-21 2065.56 0.999459
+70 29.7629 2.7144 38.2543 -1.64955 -1.30395 4.75197 0.00194329 8.89076 2.22658e-21 2065.31 0.99946
+71 33.6049 8.14258 38.2495 -0.182154 -4.52952 -0.0170238 -0.00997562 8.88988 2.08938e-21 2062.59 0.999467
+72 27.844 8.14555 34.9267 -0.223721 -1.56132 3.19351 -0.00342589 8.89088 2.17397e-21 2064.2 0.999463
+73 35.5248 2.71477 1.66591 -0.595816 -0.937179 2.88741 -0.00335073 8.90508 2.32307e-21 2067.23 0.999454
+74 41.2871 2.71221 4.98428 0.753852 -3.49607 -4.78805 -0.0015884 8.8997 2.29282e-21 2066.46 0.999456
+75 45.1294 8.14763 4.98696 2.48213 0.517298 -2.11085 -0.000302658 8.88465 2.17089e-21 2063.54 0.999465
+76 39.3675 8.1437 1.66486 1.47491 -3.41212 1.83939 -0.00125169 8.89447 2.24613e-21 2065.42 0.999459
+77 35.5239 2.71705 8.31622 -1.56365 1.3495 1.11059 -0.00031373 8.89856 2.28227e-21 2066.49 0.999456
+78 41.2854 2.71496 11.6395 -0.887258 -0.748927 -1.68865 -0.00352186 8.88663 2.15667e-21 2063.27 0.999465
+79 45.1272 8.14949 11.6428 0.33142 2.37726 1.67084 -4.38559e-05 8.90899 2.36276e-21 2068.77 0.99945
+80 39.3668 8.14364 8.31201 0.842358 -3.47243 -3.10328 0.00251663 8.89506 2.27136e-21 2066.35 0.999457
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+3
+ITEM: NUMBER OF ATOMS
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+36 16.3191 8.17111 14.9584 -1.13134 7.90566 -2.95461 -0.0145637 8.92052 1.49108e-17 2068.54 0.998368
+37 12.4765 2.71288 21.6292 -1.75666 -1.03168 3.32593 -0.00623178 8.87879 1.39378e-17 2061.43 0.998398
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+57 24.0012 2.73241 14.9773 -0.776558 5.4882 3.38971 0.00807858 8.8897 1.50249e-17 2066.8 0.998369
+58 29.7709 2.71511 18.2851 2.09243 -0.321925 -2.69923 0.00372588 8.88942 1.49537e-17 2065.81 0.998375
+59 33.6163 8.1484 18.2964 3.75223 0.494098 0.938966 0.0067225 8.90076 1.53563e-17 2068.87 0.998361
+60 27.8287 8.1564 14.9776 -5.17898 3.0694 3.39231 -0.00802914 8.91788 1.55067e-17 2069.37 0.998359
+61 24.0116 2.70455 21.6111 2.63188 -3.68953 -2.82092 0.00891783 8.88358 1.51617e-17 2065.68 0.998365
+62 29.7693 2.71479 24.9476 1.77487 -0.149134 0.76214 0.00369328 8.89519 1.49219e-17 2067.03 0.998377
+63 33.5936 8.15032 24.9465 -3.88814 1.03642 0.41416 -0.00179286 8.91843 1.60435e-17 2070.82 0.998336
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+65 24.0084 2.71843 28.2466 1.42999 1.03346 -8.25065 0.00279792 8.89772 1.49991e-17 2067.38 0.99837
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+68 27.832 8.16195 28.2846 -4.13148 5.11272 4.42827 0.00534255 8.87999 1.45101e-17 2064.15 0.998379
+69 23.999 2.72317 34.9198 -1.49983 2.65512 -1.25292 5.32871e-05 8.89262 1.47278e-17 2065.71 0.998376
+70 29.7597 2.71191 38.264 -1.59797 -1.30577 4.87275 -0.00193142 8.89046 1.45125e-17 2064.83 0.998381
+71 33.6048 8.13385 38.2493 -0.0730958 -4.34541 -0.0735698 -0.0104956 8.88618 1.34916e-17 2062.09 0.998406
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+73 35.5238 2.71278 1.67169 -0.518913 -0.991505 2.91335 -0.00972096 8.90303 1.51457e-17 2065.85 0.998371
+74 41.2889 2.70584 4.97483 0.914448 -3.14184 -4.73119 -0.0023826 8.91904 1.57458e-17 2070.82 0.998348
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+76 39.37 8.13671 1.66855 1.19496 -3.58442 1.81421 2.97343e-05 8.88467 1.44502e-17 2064.02 0.998382
+77 35.5208 2.71938 8.31847 -1.50285 1.26815 1.02575 0.000640853 8.90499 1.53834e-17 2068.47 0.998362
+78 41.2835 2.71328 11.6362 -1.00256 -0.908311 -1.56763 -0.00582454 8.88276 1.40186e-17 2062.36 0.998399
+79 45.1276 8.1544 11.6464 0.163209 2.55554 1.7849 0.000255738 8.91306 1.55778e-17 2070.11 0.998344
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+ITEM: TIMESTEP
+4
+ITEM: NUMBER OF ATOMS
+864
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 6.9130545060664147e+01
+0.0000000000000000e+00 6.5176902932690410e+01
+0.0000000000000000e+00 3.9912538800000000e+01
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+2 6.71959 2.71208 4.97846 -0.614118 -0.939013 -2.51337 -0.00158957 8.9023 1.51883e-16 2067.63 0.997816
+3 10.5507 8.14386 4.99492 -2.86616 -0.899399 1.61993 0.0109249 8.88458 1.45037e-16 2066.52 0.997841
+4 4.81157 8.1462 1.66962 2.62395 -0.26723 1.65678 -0.00622036 8.91109 1.49507e-16 2068.51 0.997823
+5 0.969879 2.7084 8.31269 2.55453 -1.82132 -0.335572 0.00175815 8.88134 1.4536e-16 2063.88 0.997847
+6 6.71482 2.70038 11.634 -1.50885 -3.71428 -1.68487 0.00657506 8.91545 1.6018e-16 2072.17 0.997788
+7 10.5513 8.14603 11.6435 -2.62569 -0.315728 0.638493 0.00481005 8.88248 1.45179e-16 2064.77 0.997843
+8 4.80497 8.15405 8.32023 1.10754 1.90588 1.30637 0.000935841 8.86781 1.34661e-16 2060.82 0.997879
+9 0.93825 2.72072 14.9526 -5.37943 1.16275 -3.65481 -0.00067407 8.89984 1.50939e-16 2067.3 0.997831
+10 6.71575 2.71594 18.3031 -1.36717 -0.0381866 2.34556 0.00562864 8.90158 1.5426e-16 2069.01 0.997814
+11 10.5304 8.13688 18.2847 -7.75084 -2.57641 -2.16041 0.00222231 8.90409 1.54423e-16 2068.83 0.997806
+12 4.80192 8.14002 14.9733 0.219932 -2.02421 1.55297 0.00937952 8.88502 1.41458e-16 2066.28 0.997854
+13 0.968841 2.71161 21.6276 2.0981 -0.96598 2.11113 -0.0130547 8.90077 1.4675e-16 2064.86 0.997852
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+16 4.79215 8.14364 21.6131 -2.24457 -0.605424 -1.40486 0.00750373 8.91346 1.61948e-16 2071.95 0.997788
+17 0.947045 2.72743 28.2605 -3.30598 2.88272 -2.89071 -0.00447593 8.90585 1.54298e-16 2067.77 0.997813
+18 6.73252 2.74036 31.5829 2.93429 6.23544 -3.76954 -0.002914 8.88975 1.46212e-16 2064.67 0.997843
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+22 6.72315 2.72984 38.2414 0.721186 3.48238 -2.10626 0.00755222 8.88623 1.45994e-16 2066.15 0.997842
+23 10.5722 8.15141 38.2599 2.50724 0.942257 2.64109 -0.0081062 8.91092 1.51874e-16 2068.08 0.997822
+24 4.81717 8.16038 34.9266 4.07602 3.37592 0.813307 0.0031216 8.88558 1.53796e-16 2065.08 0.997824
+25 12.492 2.71397 1.66429 2.6843 -0.432767 0.211094 0.00369735 8.87537 1.4641e-16 2063.02 0.997854
+26 18.2532 2.72123 4.97895 2.60219 1.32884 -2.50573 0.00586675 8.90355 1.54712e-16 2069.48 0.997813
+27 22.075 8.14643 4.98338 -2.089 -0.0792078 -1.33395 0.00664183 8.88906 1.4869e-16 2066.56 0.997837
+28 16.3155 8.14211 1.65556 -1.75133 -1.18654 -1.96446 0.00781076 8.90887 1.62495e-16 2071.04 0.997787
+29 12.4742 2.71801 8.3061 -1.93854 0.517695 -2.20153 -0.00817348 8.89832 1.44418e-16 2065.38 0.997845
+30 18.2473 2.7084 11.6634 1.05494 -1.95753 5.57194 -0.0106013 8.9111 1.52618e-16 2067.59 0.997806
+31 22.0592 8.15142 11.6406 -6.09733 1.32943 -0.151443 -0.00700291 8.8764 1.36853e-16 2060.96 0.997879
+32 16.3133 8.15208 8.31473 -2.16225 1.27241 0.0583236 -0.00181064 8.87852 1.38799e-16 2062.51 0.997867
+33 12.4776 2.70654 14.9459 -1.02562 -2.17816 -5.23808 -0.00995768 8.92693 1.54073e-16 2071.09 0.997805
+34 18.248 2.72199 18.2969 1.34944 1.55723 0.860409 0.00134389 8.88614 1.436e-16 2064.81 0.997842
+35 22.1051 8.13506 18.2904 5.47247 -2.7378 -0.603138 0.0053548 8.86982 1.32018e-16 2062.18 0.997898
+36 16.3181 8.17908 14.9554 -1.03599 7.9615 -3.06033 -0.00840367 8.90723 1.48664e-16 2067.23 0.997823
+37 12.4747 2.71187 21.6324 -1.80343 -1.003 3.25322 -0.00826759 8.88367 1.37879e-16 2062.24 0.997868
+38 18.2147 2.72255 24.9274 -7.11168 1.92112 -4.46503 0.00832673 8.88323 1.4733e-16 2065.68 0.997827
+39 22.0492 8.13831 24.9441 -8.54582 -2.2648 -0.30829 -0.00926149 8.87621 1.32928e-16 2060.43 0.997887
+40 16.3341 8.15977 21.6308 3.06362 3.0358 2.83018 -0.00506357 8.88728 1.39983e-16 2063.69 0.997856
+41 12.4966 2.70808 28.2645 3.71489 -1.8753 -1.74728 -0.00109874 8.8795 1.41159e-16 2062.88 0.99786
+42 18.2269 2.71497 31.5955 -3.99971 -0.361833 -0.370677 -0.00612856 8.90798 1.52079e-16 2067.87 0.997824
+43 22.0773 8.13797 31.5924 -1.65183 -2.3864 -1.36198 -0.00490461 8.88665 1.40405e-16 2063.59 0.997853
+44 16.3184 8.16013 28.281 -0.908322 3.22805 2.47974 -0.00395064 8.8854 1.47763e-16 2063.53 0.997836
+45 12.4702 2.71936 34.9215 -2.9447 0.941081 -0.591264 0.0043251 8.89502 1.52507e-16 2067.34 0.997824
+46 18.2423 2.72622 38.2523 -0.134265 2.59991 0.353187 0.0119574 8.91176 1.67784e-16 2072.53 0.997777
+47 22.0948 8.16463 38.2502 2.76087 4.41562 0.127498 0.0098051 8.90457 1.57344e-16 2070.54 0.997806
+48 16.3183 8.12018 34.9387 -0.991584 -6.73805 3.5372 0.0114719 8.9121 1.57396e-16 2072.49 0.997806
+49 23.9982 2.70167 1.67866 -1.27324 -3.5823 3.94278 0.000422687 8.90608 1.58799e-16 2068.87 0.997804
+50 29.7552 2.72201 4.99202 -2.40916 1.54513 0.682552 0.0135684 8.90707 1.64938e-16 2071.88 0.997787
+51 33.6193 8.12995 4.96759 3.4432 -4.3621 -5.3671 0.00563068 8.90454 1.52665e-16 2069.64 0.997811
+52 27.835 8.15537 1.66472 -2.23195 2.11148 0.427399 0.000872343 8.89906 1.55189e-16 2067.47 0.997809
+53 23.9964 2.73075 8.31558 -1.7093 3.71184 0.112211 -0.00618867 8.89086 1.46288e-16 2064.21 0.99785
+54 29.7574 2.71005 11.6233 -1.71973 -1.34842 -4.46563 -0.00586955 8.89521 1.49758e-16 2065.21 0.997837
+55 33.613 8.16678 11.6332 2.01136 4.89745 -1.9941 0.00708012 8.87882 1.42449e-16 2064.47 0.997852
+56 27.8416 8.16714 8.3344 -0.555793 5.05779 4.87841 0.00318309 8.90394 1.60848e-16 2069.01 0.997783
+57 24.0002 2.73789 14.9806 -1.01892 5.47986 3.27769 0.01012 8.89756 1.51517e-16 2069.11 0.997819
+58 29.773 2.71482 18.2825 2.11219 -0.291249 -2.62676 0.00711004 8.88633 1.49197e-16 2066.08 0.997833
+59 33.6201 8.14907 18.2972 3.79009 0.666093 0.83275 0.00826139 8.90385 1.54919e-16 2070.06 0.997809
+60 27.8236 8.15949 14.981 -5.16492 3.09324 3.3614 -0.00431222 8.92361 1.58254e-16 2071.58 0.997802
+61 24.0144 2.70081 21.6084 2.76856 -3.73925 -2.7166 0.0112556 8.88179 1.50214e-16 2066 0.997823
+62 29.7711 2.71444 24.9485 1.7452 -0.34663 0.866709 0.00154813 8.88456 1.47918e-16 2064.52 0.99784
+63 33.5897 8.15127 24.9468 -3.90604 0.954816 0.28042 -0.00272364 8.92075 1.60126e-16 2071.32 0.99778
+64 27.8605 8.15639 21.6153 4.10876 2.28356 -0.856752 0.0127553 8.90499 1.60783e-16 2071.26 0.997793
+65 24.0098 2.71942 28.2384 1.38005 0.987595 -8.237 0.00589832 8.90402 1.51083e-16 2069.59 0.997818
+66 29.7567 2.7177 31.5943 -1.79749 0.553675 -0.835213 0.00344228 8.89164 1.40352e-16 2066.42 0.997855
+67 33.6072 8.14559 31.581 0.599914 -0.310723 -4.02052 0.000182989 8.87259 1.31772e-16 2061.67 0.99788
+68 27.8279 8.16711 28.2892 -4.15234 5.16333 4.51316 0.00883088 8.87269 1.42721e-16 2063.54 0.997844
+69 23.9975 2.72564 34.9184 -1.47827 2.46417 -1.34674 -0.000936968 8.90176 1.48221e-16 2067.65 0.99783
+70 29.7579 2.71088 38.2689 -1.74947 -1.0305 4.89236 -0.00396664 8.8942 1.44623e-16 2065.4 0.997841
+71 33.6047 8.12958 38.2492 -0.090937 -4.27271 -0.0998289 -0.0112698 8.88084 1.32963e-16 2060.99 0.997879
+72 27.8434 8.13987 34.9357 -0.240358 -1.9475 2.87644 -0.01256 8.89776 1.39124e-16 2064.32 0.997854
+73 35.5233 2.71173 1.67462 -0.432867 -1.05378 2.93189 -0.00777501 8.9023 1.51292e-16 2066.31 0.997828
+74 41.2899 2.70268 4.9701 1.01797 -3.1532 -4.73792 -0.00379916 8.91542 1.58011e-16 2069.96 0.997796
+75 45.137 8.14895 4.98091 2.54166 0.528286 -2.13827 -0.00474619 8.87159 1.37664e-16 2060.42 0.99787
+76 39.3712 8.13318 1.67042 1.18622 -3.5287 1.87023 0.00029318 8.88863 1.43556e-16 2065.12 0.997843
+77 35.5194 2.72059 8.31965 -1.37675 1.20975 1.1734 0.00244135 8.91011 1.55602e-16 2070.15 0.997808
+78 41.2825 2.7123 11.6346 -1.01159 -0.97451 -1.61512 -0.00804726 8.88531 1.39287e-16 2062.63 0.997867
+79 45.1279 8.15711 11.6483 0.264775 2.70602 1.86509 0.00522405 8.91462 1.5696e-16 2071.71 0.997786
+80 39.3699 8.13254 8.30308 1.09496 -3.6366 -2.81287 -0.00290536 8.9017 1.45693e-16 2067.22 0.997835
+81 35.5345 2.71494 14.9735 2.40382 -0.231211 1.69726 0.00487477 8.87694 1.4134e-16 2063.6 0.99785
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+83 45.1275 8.14763 18.3151 0.117108 -0.0267452 5.26442 0.00102037 8.89996 1.44924e-16 2067.68 0.997839
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+87 45.105 8.14871 24.9649 -5.53262 0.482583 4.9785 0.0103466 8.86393 1.33215e-16 2061.99 0.997887
+88 39.3815 8.16834 21.6199 3.83017 5.35818 0.281578 0.0037125 8.88652 1.44404e-16 2065.4 0.997839
+89 35.5327 2.72911 28.2811 1.65782 3.39669 2.49135 0.00360153 8.89768 1.46388e-16 2067.75 0.997829
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+ITEM: TIMESTEP
+5
+ITEM: NUMBER OF ATOMS
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+ITEM: BOX BOUNDS pp pp pp
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+ITEM: TIMESTEP
+6
+ITEM: NUMBER OF ATOMS
+864
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 6.9130545060664147e+01
+0.0000000000000000e+00 6.5176902932690410e+01
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+57 23.998 2.74904 14.9867 -1.00992 5.64111 2.94799 0.0125812 8.91216 4.02185e-15 2073.16 0.996701
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+59 33.6277 8.15079 18.2991 3.84804 0.759192 0.989732 0.00418818 8.8994 3.975e-15 2068.66 0.996712
+60 27.8133 8.16572 14.9875 -5.17182 3.14423 3.12215 -0.00203378 8.93226 4.20511e-15 2074.33 0.996677
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+62 29.7748 2.71398 24.9503 1.90517 -0.219011 0.91716 -0.000585326 8.90012 3.84942e-15 2067.78 0.996755
+63 33.5817 8.15315 24.9476 -4.06767 0.872722 0.405297 -0.00252803 8.91519 4.10587e-15 2070.6 0.996669
+64 27.8687 8.16057 21.6138 4.19833 2.06869 -0.710383 0.0119896 8.92492 4.29782e-15 2075.76 0.99666
+65 24.0121 2.72152 28.2226 1.03029 1.02218 -7.75863 0.000105107 8.96139 4.14644e-15 2080.98 0.996669
+66 29.7525 2.71929 31.5926 -2.18608 0.846477 -0.74265 0.0111012 8.89699 3.71545e-15 2069.6 0.996759
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+68 27.8194 8.17733 28.2976 -4.20525 5.0259 4.14843 0.0160053 8.89639 3.70423e-15 2070.51 0.996756
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+73 35.5225 2.70986 1.6805 -0.545124 -0.883781 2.98753 0.00140925 8.90135 3.94426e-15 2068.48 0.99673
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+ITEM: TIMESTEP
+7
+ITEM: NUMBER OF ATOMS
+864
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 6.9130545060664147e+01
+0.0000000000000000e+00 6.5176902932690410e+01
+0.0000000000000000e+00 3.9912538800000000e+01
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+69 23.9932 2.73312 34.9143 -1.54772 2.5699 -1.33078 0.00714783 8.89848 1.34639e-14 2069.29 0.996182
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+ITEM: TIMESTEP
+8
+ITEM: NUMBER OF ATOMS
+864
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 6.9130545060664147e+01
+0.0000000000000000e+00 6.5176902932690410e+01
+0.0000000000000000e+00 3.9912538800000000e+01
+ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
+1 0.961863 2.74332 1.65102 0.042337 3.58527 -1.56184 -0.0083437 8.87867 3.57902e-14 2061.97 0.995708
+2 6.7169 2.70895 4.96796 -0.78802 -0.765792 -2.61489 -0.00507125 8.90038 3.87742e-14 2067.31 0.995627
+3 10.5396 8.13977 5.00166 -2.72191 -0.959212 1.69003 0.019053 8.89577 3.79057e-14 2071.45 0.99565
+4 4.82191 8.14501 1.67602 2.5692 -0.25254 1.46629 -0.0128443 8.90105 3.78791e-14 2065.79 0.995661
+5 0.981055 2.70172 8.31159 2.87376 -1.56312 -0.387399 -0.00364781 8.88475 3.54237e-14 2064.25 0.995725
+6 6.70809 2.68558 11.6271 -1.79943 -3.73874 -1.7767 0.00850655 8.91239 4.14355e-14 2072.78 0.995551
+7 10.5414 8.14583 11.645 -2.31476 -0.0715714 0.170379 0.016564 8.88471 3.75148e-14 2068.56 0.995666
+8 4.80928 8.16127 8.32545 1.06104 1.89553 1.4194 -0.00542667 8.87502 3.3811e-14 2061.79 0.995758
+9 0.917738 2.72521 14.9382 -4.99621 0.924872 -3.47568 0.0121444 8.92259 4.0285e-14 2075.7 0.995602
+10 6.70946 2.71698 18.312 -1.63554 0.443262 2.07407 0.00928385 8.90665 3.98176e-14 2071.7 0.995601
+11 10.4991 8.12672 18.2767 -7.83864 -2.44045 -1.67365 -0.0110461 8.91999 3.81328e-14 2070.21 0.995625
+12 4.80273 8.13065 14.9803 0.126702 -2.30366 1.78971 0.00846245 8.86447 3.54712e-14 2062.52 0.995715
+13 0.976561 2.70753 21.6349 1.77573 -0.998512 1.49198 -0.00686401 8.92115 3.86044e-14 2071.33 0.995666
+14 6.68214 2.70932 24.9431 -5.03198 -0.703578 -0.0496315 -0.00615775 8.89892 3.58145e-14 2066.73 0.995718
+15 10.582 8.17081 24.9141 2.5213 2.87858 -4.09503 -0.0112973 8.86116 3.42464e-14 2057.6 0.995759
+16 4.7842 8.14084 21.6069 -1.90749 -0.577042 -1.58148 -0.006053 8.89425 3.97808e-14 2065.81 0.9956
+17 0.932989 2.73923 28.2493 -3.52588 2.88322 -2.95423 -0.00863615 8.90108 3.89904e-14 2066.69 0.995643
+18 6.74456 2.76531 31.5684 3.09595 6.32762 -3.45207 -0.00284123 8.87533 3.67716e-14 2062.43 0.9957
+19 10.5492 8.14313 31.6126 -1.43972 -0.384345 1.90476 0.0031497 8.89168 3.71958e-14 2067.18 0.995695
+20 4.76167 8.14263 28.3079 -4.92924 -0.554945 4.70876 0.000378535 8.90144 3.9752e-14 2068.7 0.995602
+21 0.967464 2.69492 34.9106 0.839115 -2.30228 -1.34926 0.00225278 8.94292 3.95553e-14 2077.92 0.995597
+22 6.72538 2.74259 38.2332 0.403525 3.00083 -2.11112 0.00444338 8.91341 3.86e-14 2072.1 0.995635
+23 10.5824 8.15487 38.2707 2.53159 0.853729 2.80221 -0.014985 8.92423 3.96254e-14 2070.27 0.995635
+24 4.83293 8.17368 34.9306 3.8739 3.24456 1.04696 0.000472608 8.89037 3.92623e-14 2066.35 0.995654
+25 12.5018 2.71219 1.66476 2.39712 -0.3362 0.0711006 0.0130205 8.8985 3.88453e-14 2070.74 0.995669
+26 18.264 2.72661 4.9691 2.76056 1.26393 -2.51777 0.0105961 8.9057 4.09283e-14 2071.79 0.995579
+27 22.0671 8.14595 4.97804 -1.88588 -0.20328 -1.25909 -0.00381139 8.90495 3.77367e-14 2068.53 0.995674
+28 16.3096 8.13749 1.64666 -1.41364 -1.10691 -2.24662 0.0069303 8.91854 4.24079e-14 2073.74 0.995568
+29 12.466 2.71977 8.29756 -1.95904 0.398243 -2.04986 -0.0133502 8.89032 3.6116e-14 2063.38 0.99571
+30 18.252 2.70012 11.6854 1.24891 -2.25375 5.47513 -0.0122551 8.89199 3.798e-14 2063.99 0.995638
+31 22.0357 8.15792 11.6399 -5.83535 1.74546 -0.261803 -0.0244072 8.89482 3.49478e-14 2061.97 0.995763
+32 16.3046 8.15652 8.31649 -2.27659 1.23975 0.65692 -0.00371743 8.87785 3.51414e-14 2062.77 0.995737
+33 12.4736 2.6967 14.9249 -1.11114 -2.67217 -5.11802 -0.00694745 8.91961 3.94965e-14 2071.01 0.995584
+34 18.253 2.72814 18.3002 1.19328 1.46482 0.958785 -0.000651435 8.89166 3.65857e-14 2066.37 0.99568
+35 22.1258 8.12549 18.2881 5.00668 -2.19962 -0.560521 0.00925196 8.92863 3.78512e-14 2076.34 0.995678
+36 16.3142 8.21015 14.9425 -0.870851 7.71892 -3.29213 -0.00793223 8.91436 3.82557e-14 2069.67 0.995626
+37 12.4675 2.70747 21.6468 -1.67524 -1.03995 3.69881 0.00324285 8.85839 3.34703e-14 2060.1 0.995763
+38 18.1869 2.73004 24.9096 -6.93598 1.93951 -4.24199 0.00192805 8.91319 3.76128e-14 2071.51 0.995643
+39 22.0146 8.12899 24.9429 -8.82841 -2.34709 -0.287726 0.00267601 8.84149 3.31216e-14 2056.37 0.995807
+40 16.3468 8.17241 21.6428 3.19285 3.27628 2.96938 -0.0181503 8.85937 3.26458e-14 2055.74 0.995807
+41 12.512 2.70034 28.2574 3.83313 -1.89593 -1.74295 -0.0121314 8.8652 3.4418e-14 2058.28 0.995761
+42 18.2113 2.71387 31.5942 -3.83351 -0.275111 -0.508197 -0.00676662 8.90928 4.02528e-14 2068.84 0.995625
+43 22.0701 8.12857 31.5868 -1.83068 -2.4229 -1.5477 -0.0119998 8.88288 3.56586e-14 2062.08 0.995722
+44 16.3152 8.17289 28.2913 -0.663968 3.09457 2.62958 -0.000954359 8.89128 3.71226e-14 2066.23 0.995692
+45 12.4584 2.72389 34.9188 -2.91841 1.14559 -0.716477 0.00707431 8.89146 3.90917e-14 2067.98 0.995655
+46 18.2423 2.73623 38.2536 0.17162 2.38396 0.282986 0.00551912 8.94887 4.62801e-14 2079.92 0.995485
+47 22.1054 8.18234 38.2512 2.64069 4.43373 0.312617 0.0135223 8.90398 4.1728e-14 2072.04 0.995578
+48 16.3144 8.0944 34.9531 -0.91489 -6.38563 3.67092 0.0126458 8.9514 4.539e-14 2081.97 0.995477
+49 23.9933 2.68695 1.69357 -1.12472 -3.78495 3.82538 0.00576858 8.90412 4.15701e-14 2070.42 0.995588
+50 29.746 2.72788 4.99376 -2.36042 1.4776 0.348286 0.00599539 8.92153 4.37148e-14 2074.19 0.995533
+51 33.6326 8.11269 4.94651 3.37575 -4.143 -5.2428 0.00361495 8.9286 4.0705e-14 2075.17 0.995573
+52 27.8258 8.16294 1.6672 -2.32508 1.83984 0.704041 0.00306409 8.89179 3.96436e-14 2067.22 0.995621
+53 23.989 2.74631 8.31547 -1.74275 3.85001 -0.227829 0.00258981 8.87695 3.67177e-14 2063.92 0.995714
+54 29.7501 2.70464 11.6058 -1.93435 -1.34347 -4.37889 -0.0105566 8.87638 3.74958e-14 2061.01 0.995705
+55 33.6202 8.18661 11.626 1.7462 4.99313 -1.74183 0.00819458 8.88276 3.69047e-14 2066.36 0.995684
+56 27.8398 8.18802 8.35416 -0.546802 5.24567 4.84582 0.00618383 8.89632 3.94987e-14 2068.85 0.995608
+57 23.9964 2.7602 14.9924 -0.742774 5.59472 2.85276 0.0153021 8.93411 4.21921e-14 2078.84 0.995549
+58 29.7812 2.71445 18.2724 2.06367 -0.053639 -2.58804 0.00672899 8.89853 4.00893e-14 2069.43 0.995623
+59 33.6357 8.15227 18.3006 4.09067 0.739215 0.803992 0.00787813 8.88868 3.9651e-14 2067.58 0.995617
+60 27.8031 8.17206 14.9936 -5.15345 3.18622 3.00041 -0.00540188 8.93173 4.34522e-14 2073.93 0.995541
+61 24.0266 2.68583 21.5978 3.21956 -3.74073 -2.57357 -0.000100146 8.88907 3.95094e-14 2065.96 0.995643
+62 29.7784 2.71362 24.9525 1.79132 -0.211611 1.14682 -0.0062004 8.89864 3.89921e-14 2066.69 0.995664
+63 33.5736 8.15477 24.9482 -4.09097 0.867302 0.317601 -0.00250253 8.92726 4.12728e-14 2073.6 0.995551
+64 27.8772 8.16441 21.6127 4.17561 1.86767 -0.614034 0.00673924 8.94105 4.44417e-14 2078.5 0.995513
+65 24.0142 2.72348 28.207 1.05648 1.01841 -7.70142 -0.000426376 8.9582 4.30541e-14 2080.63 0.995508
+66 29.7478 2.7211 31.5911 -2.37644 0.918738 -0.706852 0.0150708 8.89355 3.77905e-14 2070.13 0.995657
+67 33.6099 8.14448 31.5651 0.89004 -0.3611 -3.98149 0.00142781 8.85861 3.34107e-14 2059.76 0.995764
+68 27.8109 8.18769 28.3061 -4.25551 5.18854 4.30539 0.0180472 8.88 3.73728e-14 2067.88 0.995661
+69 23.9916 2.73581 34.9127 -1.59487 2.68706 -1.57667 0.00529862 8.89775 3.9338e-14 2068.95 0.995634
+70 29.75 2.70595 38.2874 -2.03762 -1.30817 4.72436 -0.00603783 8.91427 3.84582e-14 2070.05 0.995635
+71 33.6059 8.11241 38.2482 0.42237 -4.41479 -0.38918 -0.0114681 8.88437 3.372e-14 2062.49 0.99576
+72 27.8427 8.13128 34.9466 -0.0517013 -2.21323 2.52888 -0.0127558 8.9012 3.6014e-14 2065.83 0.995689
+73 35.5214 2.70796 1.68642 -0.586091 -0.94379 2.96154 0.00540088 8.88556 3.93274e-14 2066.38 0.995643
+74 41.294 2.69013 4.95129 1.11583 -3.0117 -4.76807 -0.00475777 8.90128 4.00488e-14 2067.58 0.995602
+75 45.1477 8.1514 4.97299 2.61411 0.630356 -2.03092 -0.00255389 8.8699 3.43426e-14 2061.31 0.995765
+76 39.3759 8.11863 1.67745 1.16535 -3.84824 1.73899 -0.00268501 8.88775 3.67237e-14 2065.11 0.995677
+77 35.5143 2.72613 8.32389 -1.24132 1.43821 0.952654 0.0133227 8.90231 4.12198e-14 2071.65 0.995578
+78 41.2789 2.70926 11.6288 -0.840137 -0.498534 -1.45044 0.00496403 8.9098 3.71557e-14 2071.43 0.995672
+79 45.1297 8.16802 11.655 0.473609 2.62856 1.79379 0.00452518 8.91227 4.07193e-14 2071.9 0.995556
+80 39.3746 8.11774 8.29187 1.14494 -3.58998 -2.72551 -0.00224018 8.91491 3.79246e-14 2070.99 0.995648
+81 35.5436 2.7143 14.9799 2.17315 -0.213425 1.70667 0.00445551 8.8719 3.57636e-14 2063.25 0.995709
+82 41.3274 2.70476 18.3178 5.28147 -1.40724 2.96732 -0.020979 8.90233 3.63199e-14 2064.33 0.995667
+83 45.1278 8.14791 18.3366 0.125367 0.134784 5.32321 -0.00098624 8.90187 3.70072e-14 2068.48 0.995669
+84 39.345 8.16099 14.9679 -3.00405 1.62875 0.112823 0.00240512 8.84243 3.31055e-14 2056.51 0.995798
+85 35.5372 2.69353 21.6071 1.55288 -2.6215 -1.35927 0.000881596 8.90062 3.69449e-14 2068.61 0.995678
+86 41.281 2.71237 24.9293 -0.681393 -0.292919 -2.28699 0.00581862 8.88317 3.70858e-14 2065.96 0.995655
+87 45.0821 8.15108 24.9853 -5.73739 0.576778 5.16989 0.00391059 8.85218 3.27712e-14 2058.9 0.995809
+88 39.3978 8.1895 21.6203 4.10191 5.2231 0.0434948 0.0160831 8.88029 3.58206e-14 2067.51 0.995688
+89 35.5391 2.74199 28.2898 1.52508 3.12208 2.04091 0.00153791 8.91412 3.8434e-14 2071.64 0.995619
+90 41.2994 2.70439 31.5772 1.80443 -1.1402 -2.41892 0.0109332 8.89405 3.73214e-14 2069.35 0.995665
+91 45.1054 8.13652 31.5745 -2.86595 -1.35037 -2.83805 -0.0008996 8.87345 3.28031e-14 2062.42 0.995773
+92 39.3774 8.11762 28.2837 1.36381 -3.66614 1.54383 -0.0219112 8.873 3.23029e-14 2057.84 0.995801
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+95 45.1296 8.18159 38.1861 0.307743 4.49783 -8.04222 0.00969002 8.85931 3.50951e-14 2061.68 0.995713
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+9
+ITEM: NUMBER OF ATOMS
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+ITEM: TIMESTEP
+10
+ITEM: NUMBER OF ATOMS
+864
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 6.9130545060664147e+01
+0.0000000000000000e+00 6.5176902932690410e+01
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+7 10.5368 8.1463 11.6455 -2.20379 0.309491 0.328278 0.0161651 8.87719 2.24421e-13 2067.29 0.994578
+8 4.81095 8.16541 8.32794 0.764018 2.13236 1.21146 -0.00137483 8.8863 2.01628e-13 2065.46 0.994686
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+10 6.70596 2.71728 18.3161 -1.80992 0.0319094 1.99284 0.00742774 8.91578 2.39112e-13 2073.67 0.994486
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+12 4.80284 8.12605 14.9838 0.06957 -2.23947 1.70053 0.0144006 8.87179 2.11193e-13 2065.74 0.994638
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diff --git a/unittest/force-styles/tests/fix-timestep-dt_reset.yaml b/unittest/force-styles/tests/fix-timestep-dt_reset.yaml
new file mode 100644
index 0000000000..79c361d838
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-dt_reset.yaml
@@ -0,0 +1,78 @@
+---
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Fri Jun  7 18:46:06 2024
+epsilon: 2e-14
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix nve
+  fix dt/reset
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute dt/reset 1 0.01 2.0 0.2 units box
+input_file: in.fourmol
+natoms: 29
+global_scalar: 0
+run_pos: ! |2
+    1 -1.6003377766874999e-01  2.6762166232400166e+00 -1.4936198894132252e-01
+    2  4.0388792147192171e-01  3.0016792134808377e+00 -9.6012471812088940e-01
+    3 -9.5861672145544596e-01  1.4006448501969666e+00 -4.7523013824515242e-01
+    4 -1.8684076444250182e+00  1.3936066630535586e+00 -1.2096281822842589e+00
+    5 -1.3828352364535943e+00  5.5713190303446003e-01  3.2483346806400420e-01
+    6  3.8902193600951918e-01  2.8983391365961980e-01 -1.2786453119030559e+00
+    7  2.1308644089739190e-01  2.3893096479650891e-02 -2.8533562607981837e+00
+    8  1.1713907702336703e+00 -5.4824157200182999e-01 -3.5474301311591194e-01
+    9  1.4312255630566806e+00 -1.6825397280194601e-01  6.4897482312543942e-01
+   10  2.0999934296344280e+00 -1.4756822191818522e+00 -1.0961458964943600e+00
+   11  1.6136515423746935e+00 -2.2315871773670337e+00 -2.0153939978381046e+00
+   12  3.1446841055370309e+00 -5.2272908553583397e-01 -1.7328866905133364e+00
+   13  4.1983416261080651e+00 -7.5607034884796409e-01 -1.7022915947067430e+00
+   14  2.8031225444646126e+00 -4.1202381193019999e-01 -2.7725148117041858e+00
+   15  2.9478916913695685e+00  3.8931768726108196e-01 -1.1115662176051737e+00
+   16  2.8611528618670774e+00 -2.5789125176712790e+00  4.7601902400593712e-02
+   17  2.1966535354601335e+00 -2.0665043477608225e+00  1.2694120809585372e+00
+   18  2.1456060097881458e+00  3.0156410956262585e+00 -3.5095343446182317e+00
+   19  1.5415465073885906e+00  2.5991408873906559e+00 -4.2197918963157743e+00
+   20  2.7551206841726783e+00  3.6877096517525496e+00 -3.9154044800645496e+00
+   21  4.8888466281714225e+00 -4.0748616166802885e+00 -3.6204075030876233e+00
+   22  4.2989113951906681e+00 -4.2581560593222179e+00 -4.4226487298778574e+00
+   23  5.7672620091673199e+00 -3.6325212954177744e+00 -3.8381241779350375e+00
+   24  2.0794116799818672e+00  3.1447549079665342e+00  3.1592671339560181e+00
+   25  1.3135305735388532e+00  3.2147973849990912e+00  2.5028772476938528e+00
+   26  2.5784068440212495e+00  4.0109335714010959e+00  3.2698987554168677e+00
+   27 -1.9643319042504959e+00 -4.3513867149440522e+00  2.1032665853736487e+00
+   28 -2.7697926224727714e+00 -4.0353231124695634e+00  1.6012344500261053e+00
+   29 -1.3304215913804309e+00 -3.5947577122836272e+00  2.3207576163452592e+00
+run_vel: ! |2
+    1  9.4467607701325057e-04  7.7498517383180546e-03 -1.1463168306402034e-03
+    2 -3.6408443579654570e-03 -8.8729645876490047e-03 -1.9436730433926273e-03
+    3  2.9527925776225280e-04 -9.7331665483232355e-03 -4.6949207742023108e-03
+    4 -2.0137323550860974e-02  2.6916233736039682e-02  5.5374889224356558e-03
+    5 -2.3872729839179246e-02  2.3093506039346939e-03  1.0994041785352272e-03
+    6  2.5112565902221953e-02 -9.5644430381732828e-03  3.7377545050952976e-02
+    7 -1.0935887200811865e-02  4.2130835305546144e-03 -2.2616223758506512e-02
+    8  1.6078467024131574e-03 -3.4880921458789642e-03 -2.5355937861864832e-03
+    9 -1.3421391505994550e-02 -1.8683134183574791e-02 -4.9354362981590502e-02
+   10 -3.0173424265089673e-02  1.5750439009769041e-02  2.4212334372945538e-02
+   11 -2.5974263774704641e-03 -3.8234806433940661e-03  1.0807688939112037e-02
+   12  1.1406750180081360e-02 -2.3888907360507042e-03 -7.2487288350712113e-03
+   13  2.6837245190005181e-02  5.1957296636854552e-03 -8.2760420884687644e-03
+   14  2.2719133315635204e-02  1.3446403447077867e-02 -1.5075656209032836e-02
+   15 -1.4075522077899010e-03 -1.4554021425688781e-02 -3.8832588024861501e-04
+   16  2.4336823877344520e-02 -1.5072087665571943e-02 -2.3373566918322878e-02
+   17 -8.9177949386646492e-03  7.4770727536728789e-03  1.9907013293638563e-02
+   18 -2.7512907490955430e-04 -1.4892644625063016e-03  3.3434107934133353e-03
+   19  2.5131827532331331e-03  9.9071804085361197e-04 -2.7749698045305168e-03
+   20  2.0025567321628262e-04  2.6526415272830868e-03 -5.7767565890661909e-03
+   21 -1.6284330333014596e-03 -3.8024523895467547e-04  1.5561133945601834e-03
+   22  1.6245485758098492e-03 -3.2565973695207478e-04  1.8436298252320705e-03
+   23 -2.0272508324932184e-03 -4.8894494636957785e-03 -2.3588546792953401e-03
+   24  3.4368252516488098e-04 -6.8754015765766746e-04  1.7317102517366866e-05
+   25  5.8786369551553060e-03 -1.2888584291820609e-03  2.7769918681455497e-03
+   26 -3.8055663276423098e-03 -1.6026997923491385e-03  1.2286633546052803e-03
+   27  1.3448645973759452e-04  1.1151161839475089e-04 -2.9070269890467057e-04
+   28 -1.0918345678322555e-03  1.8377914084022882e-04  1.4709914402656953e-03
+   29 -3.2267739392277161e-03 -1.9359301872634484e-04  2.4119543291687964e-03
+...
diff --git a/unittest/force-styles/tests/fix-timestep-freeze.yaml b/unittest/force-styles/tests/fix-timestep-freeze.yaml
new file mode 100644
index 0000000000..33bdaa6b31
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-freeze.yaml
@@ -0,0 +1,77 @@
+---
+lammps_version: 17 Feb 2022
+date_generated: Fri Mar 18 22:18:00 2022
+epsilon: 2e-11
+skip_tests:
+prerequisites: ! |
+  atom sphere
+  fix freeze
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute freeze
+input_file: in.brownian
+natoms: 29
+global_vector: ! |-
+  3 0.031196595768690827 0.027176378299486714 -0.018248127489101762
+run_pos: ! |2
+    1 -2.7837948059450057e-01  2.4915057595127261e+00 -1.7244621851040967e-01
+    2  3.0739674554684748e-01  2.9612812082059410e+00 -8.4971536723424157e-01
+    3 -6.9690113701142686e-01  1.2299989573015675e+00 -6.2300341128596803e-01
+    4 -1.5790179883709534e+00  1.4836808443213463e+00 -1.2569328009386738e+00
+    5 -8.9737778320591355e-01  9.2644076771112371e-01  4.0243624362683811e-01
+    6  2.9350779927946186e-01  2.9015340694208497e-01 -1.2827109535977994e+00
+    7  3.3997795272945847e-01 -2.6300572624749590e-02 -2.4648504448435284e+00
+    8  1.1648999228107455e+00 -4.8865966236488045e-01 -6.7628957056698502e-01
+    9  1.3802410900047160e+00 -2.5301023044453536e-01  2.7102084644075047e-01
+   10  2.0194285352292209e+00 -1.4622480415421317e+00 -9.6779503027756864e-01
+   11  1.7922384975531884e+00 -1.9922212161152444e+00 -1.8898770637388704e+00
+   12  3.0051949545921595e+00 -4.9025758702939209e-01 -1.6214531165572654e+00
+   13  4.0528782906288381e+00 -8.9202906696376694e-01 -1.6399903380297762e+00
+   14  2.6030385373167326e+00 -4.1792037250958114e-01 -2.6632871675610303e+00
+   15  2.9669711835025847e+00  5.5426020373538232e-01 -1.2373366130951635e+00
+   16  2.6515619929959935e+00 -2.4164580153507993e+00  3.5904434895191586e-02
+   17  2.2323103228818271e+00 -2.0866200178232570e+00  1.1508699713803967e+00
+   18  2.1369701651509190e+00  3.0158507318424936e+00 -3.5179348274555937e+00
+   19  1.5355837133081183e+00  2.6255292347922397e+00 -4.2353987772399497e+00
+   20  2.7727573004039123e+00  3.6923910447382959e+00 -3.9330842457623234e+00
+   21  4.9040128090518982e+00 -4.0752348190254066e+00 -3.6210314733741300e+00
+   22  4.3582355554811203e+00 -4.2126119427992510e+00 -4.4612844197913537e+00
+   23  5.7439382850543934e+00 -3.5821957939727862e+00 -3.8766361297296963e+00
+   24  2.0689243587550665e+00  3.1513346917712659e+00  3.1550389764758857e+00
+   25  1.3045351337111810e+00  3.2665125710954817e+00  2.5111855269473398e+00
+   26  2.5809237403311265e+00  4.0117602606155351e+00  3.2212060529773248e+00
+   27 -1.9611343135760269e+00 -4.3563411936812422e+00  2.1098293111769051e+00
+   28 -2.7473562684448014e+00 -4.0200819932539504e+00  1.5830052163387485e+00
+   29 -1.3126000190074181e+00 -3.5962518039956493e+00  2.2746342468316909e+00
+run_vel: ! |2
+    1  7.7867804888392077e-04  1.7047228530841802e-02 -2.1582089259505630e-04
+    2  2.7129529964126462e-03  5.2784482698423705e-03  3.6014335254494771e-03
+    3 -1.2736791029204805e-03 -1.3974541598892304e-02 -3.2921473803217605e-04
+    4 -9.2828595122009308e-04 -6.6991688238371080e-03 -4.0996189392783757e-03
+    5 -1.1800848061603740e-03 -1.0047153968619141e-02  8.9901734029750995e-05
+    6 -3.0914004879905335e-04  5.9226312312574469e-02  8.0271015448535863e-04
+    7 -1.1037894966874103e-04 -1.6457202942861592e-02 -7.6694610847002475e-04
+    8  3.9060281273221989e-04 -3.3092081140500642e-03  1.5732069521849873e-04
+    9  1.2475530960659720e-03  3.1932872333445845e-03  1.1326388467761117e-03
+   10  4.5008983776042893e-04 -3.2706161456987355e-02 -2.2639522262760407e-04
+   11 -3.6977669078869707e-04 -3.8208979405711181e-03 -2.8967604321188693e-03
+   12  1.0850834530183159e-03 -5.9865405325317640e-04 -1.2901481412786638e-03
+   13  4.0754559196230639e-03  5.8000556188644685e-03 -7.6236632081370817e-04
+   14 -1.3837220448746613e-04 -5.8513645592200006e-03 -3.9124675613296149e-03
+   15 -4.3301707382721859e-03 -5.7874916835632629e-03  3.2246704604008991e-03
+   16 -9.6715751018414326e-05 -2.0337180407622935e-02  1.5015330084982936e-03
+   17  6.5692180538157174e-04  1.5347761197837846e-02  8.4018434079252094e-04
+   18 -8.0066836980328829e-04 -8.6272352268198854e-04 -1.4482916287850455e-03
+   19  1.2452384523271467e-03 -2.5061112055692713e-03  7.2998645869741087e-03
+   20  3.5930056005389287e-03  3.6938854790338886e-03  3.2322736694535398e-03
+   21 -1.4689186150745113e-03 -2.7352475069893978e-04  7.0581153530663884e-04
+   22 -7.0694198605565622e-03 -4.2577150334417351e-03  2.8079083578864597e-04
+   23  6.0446965741464600e-03 -1.4000132401387130e-03  2.5819752034683461e-03
+   24  3.1926469085296483e-04 -9.9445460268274993e-04  1.5000192558511764e-04
+   25  1.3789867280959787e-04 -4.4335884662300967e-03 -8.1807894939305785e-04
+   26  2.0485905358907227e-03  2.7813360186345745e-03  4.3245728521738623e-03
+   27  4.5604013457189118e-04 -1.0305533784689164e-03  2.1187984562018409e-04
+   28 -6.2544520812349170e-03  1.4127710889363543e-03 -1.8429822031806320e-03
+   29  6.4110655335637300e-04  3.1273431604200330e-03  3.7253670254479539e-03
+...
diff --git a/unittest/force-styles/tests/fix-timestep-langevin.yaml b/unittest/force-styles/tests/fix-timestep-langevin.yaml
new file mode 100644
index 0000000000..261915d2df
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-langevin.yaml
@@ -0,0 +1,78 @@
+---
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Fri Jun  7 22:27:03 2024
+epsilon: 5e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix nve
+  fix langevin
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute langevin 1.0 1.1 100.0 12345
+input_file: in.fourmol
+natoms: 29
+global_scalar: 0
+run_pos: ! |2
+    1 -2.7055090313586694e-01  2.4910966590147563e+00 -1.6705294560963727e-01
+    2  3.0987079845412696e-01  2.9610839877805746e+00 -8.5459524325379732e-01
+    3 -7.0386996646823097e-01  1.2305855748566847e+00 -6.2773437192538017e-01
+    4 -1.5818593211402618e+00  1.4838423312330078e+00 -1.2538438852110476e+00
+    5 -9.0689661365423446e-01  9.2663447672189947e-01  3.9957898638888245e-01
+    6  2.4854012545460827e-01  2.8271374005055028e-01 -1.2317017799278256e+00
+    7  3.4147739548587563e-01 -2.2556078859787890e-02 -2.5288632292033428e+00
+    8  1.1742427515980891e+00 -4.8866124257490434e-01 -6.3798491385998712e-01
+    9  1.3801252262364310e+00 -2.5253267058355489e-01  2.8355956271130822e-01
+   10  2.0508183581623944e+00 -1.4601189411076587e+00 -9.8314965328670689e-01
+   11  1.7878407390541606e+00 -1.9921666470548631e+00 -1.8891007055273996e+00
+   12  3.0061622062747184e+00 -4.9015488428157677e-01 -1.6231171725731901e+00
+   13  4.0515168414104252e+00 -8.9210824412751411e-01 -1.6398528105876284e+00
+   14  2.6065725097550789e+00 -4.1788302509622638e-01 -2.6632647823763125e+00
+   15  2.9697195566757086e+00  5.5433633101121271e-01 -1.2341714450953176e+00
+   16  2.6745714485471903e+00 -2.4123166330226682e+00 -2.3162241021634934e-02
+   17  2.2153906776153747e+00 -2.0898230225230767e+00  1.1960681630772538e+00
+   18  2.1369701704125093e+00  3.0158507413625451e+00 -3.5179348337241887e+00
+   19  1.5355837136083810e+00  2.6255292355369164e+00 -4.2353987779880198e+00
+   20  2.7727573005679180e+00  3.6923910449611483e+00 -3.9330842459137045e+00
+   21  4.9040128073304654e+00 -4.0752348173078365e+00 -3.6210314710024090e+00
+   22  4.3582355554443142e+00 -4.2126119427292243e+00 -4.4612844196322596e+00
+   23  5.7439382849314944e+00 -3.5821957939280122e+00 -3.8766361295943339e+00
+   24  2.0689243582474348e+00  3.1513346907267272e+00  3.1550389754914847e+00
+   25  1.3045351331590089e+00  3.2665125705889064e+00  2.5111855257625630e+00
+   26  2.5809237402718868e+00  4.0117602605486491e+00  3.2212060529099542e+00
+   27 -1.9611343130365799e+00 -4.3563411931354077e+00  2.1098293115504485e+00
+   28 -2.7473562684511776e+00 -4.0200819932377945e+00  1.5830052163432786e+00
+   29 -1.3126000191353682e+00 -3.5962518039479119e+00  2.2746342468732652e+00
+run_vel: ! |2
+    1  8.0705478931425330e-03  1.6362107862876427e-02  4.7071709463330225e-03
+    2  5.3483173500779215e-03  5.0331181951084958e-03 -1.3704289056370228e-03
+    3 -8.0984877445739335e-03 -1.2820946112635222e-02 -4.1086678354937305e-03
+    4 -3.7765994866665142e-03 -6.4817253165251783e-03 -1.0468592577407556e-03
+    5 -1.0790465934218339e-02 -9.7470437416945794e-03 -2.8026335267293105e-03
+    6 -3.9320548199141152e-02  4.6262665015138621e-02  3.6793194086275210e-02
+    7  9.6474427098401660e-04 -1.0059528342024048e-02 -5.1039868651214647e-02
+    8  7.7643837629280408e-03 -3.3631837407687190e-03  3.4288095030425715e-02
+    9  1.6741942981952772e-03  3.8830943745192287e-03  1.5038959617973389e-02
+   10  2.8846164965533303e-02 -2.8874511110636991e-02 -1.4916758392991759e-02
+   11 -4.6610686500751283e-03 -3.7039967441697855e-03 -2.2691266703544831e-03
+   12  2.1164606628449934e-03 -3.4220822539309897e-04 -2.9721139435000179e-03
+   13  2.7675842744650770e-03  5.7412365998513537e-03 -6.8769832313210846e-04
+   14  3.4050329464101669e-03 -5.7630361445629198e-03 -3.8157038373787307e-03
+   15 -1.7692894993641629e-03 -5.7003277137216909e-03  6.2432114728394076e-03
+   16  1.8497889640999712e-02 -1.3084756861649369e-02 -4.5242340837107285e-02
+   17 -1.2865930240855061e-02  9.6841909241713632e-03  3.6929177657810584e-02
+   18 -8.0065795034411913e-04 -8.6270474212220023e-04 -1.4483040678039620e-03
+   19  1.2452390826788078e-03 -2.5061097143551331e-03  7.2998631016558766e-03
+   20  3.5930060229653537e-03  3.6938860309789546e-03  3.2322732681250134e-03
+   21 -1.4689220119975671e-03 -2.7352132579288148e-04  7.0581620967593022e-04
+   22 -7.0694199249148144e-03 -4.2577148937079368e-03  2.8079117393182962e-04
+   23  6.0446963135573507e-03 -1.4000131625487825e-03  2.5819754828602225e-03
+   24  3.1926369083520970e-04 -9.9445664574012165e-04  1.4999998936213708e-04
+   25  1.3789756606877334e-04 -4.4335894794112684e-03 -8.1808132686606516e-04
+   26  2.0485904052219830e-03  2.7813358642201072e-03  4.3245727170167060e-03
+   27  4.5604120224184493e-04 -1.0305523011183196e-03  2.1188057828807350e-04
+   28 -6.2544520858559939e-03  1.4127711179204101e-03 -1.8429821887785932e-03
+   29  6.4110631663490928e-04  3.1273432727030488e-03  3.7253671094343694e-03
+...
diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
index 4b815ef384..a072de55f6 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
@@ -4,14 +4,14 @@ date_generated: Fri Mar 18 22:17:59 2022
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
-  atom full
-  atom dipole
-  atom sphere
-  fix nve/sphere
-  pair lj/cut/dipole/cut
+  #atom full
+  #atom dipole
+  #atom sphere
+  #fix nve/sphere
+  #pair lj/cut/dipole/cut
 pre_commands: ! ""
 post_commands: ! |
-  pair_style lj/cut/dipole/cut 8.0
+  pair_style lj/cut/dipole/cut 2.5 5.0
   pair_coeff * * 0.0 3.0
   fix test solute nve/sphere
 input_file: in.dipole
diff --git a/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml b/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml
new file mode 100644
index 0000000000..0a9016b124
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml	
@@ -0,0 +1,91 @@
+---
+lammps_version: 17 Feb 2022
+date_generated: Fri Mar 18 22:17:59 2022
+epsilon: 2e-14
+skip_tests:
+prerequisites: ! |
+  atom dpd
+  fix nve
+pre_commands: ! ""
+post_commands: ! |
+  fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1
+  set             atom * d_rdx 1.00
+  set             atom * d_h2 0.0
+  set             atom * d_no2 0.0
+  set             atom * d_n2 0.0
+  set             atom * d_hcn 0.0
+  set             atom * d_no 0.0
+  set             atom * d_h2o 0.0
+  set             atom * d_co 0.0
+  set             atom * d_co2 0.0
+  set             atom * dpd/theta 2065.00
+  timestep        0.001
+  pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
+  pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
+  pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00
+  fix 1 all shardlow
+  fix             2 all nve
+  fix             3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx
+input_file: in.dpdrx-shardlow
+natoms: 29
+run_pos: ! |2
+    1 -2.7045559764772636e-01  2.4912159908661540e+00 -1.6695851750890134e-01
+    2  3.1004029572800829e-01  2.9612354631162883e+00 -8.5466363035055182e-01
+    3 -7.0398551409567367e-01  1.2305509955796761e+00 -6.2777526927691529e-01
+    4 -1.5818159336524433e+00  1.4837407818931854e+00 -1.2538710836034257e+00
+    5 -9.0719763673143938e-01  9.2652103885754256e-01  3.9954210488744507e-01
+    6  2.4831720509137747e-01  2.8313021474851946e-01 -1.2314233328432578e+00
+    7  3.4143527679197477e-01 -2.2646550369995716e-02 -2.5292291416062129e+00
+    8  1.1743552228749641e+00 -4.8863228576130058e-01 -6.3783432890943681e-01
+    9  1.3800524229486879e+00 -2.5274721030864977e-01  2.8353985887494298e-01
+   10  2.0510765219972789e+00 -1.4604063739897442e+00 -9.8323745066910395e-01
+   11  1.7878031944038735e+00 -1.9921863272595286e+00 -1.8890602447323932e+00
+   12  3.0063007040474412e+00 -4.9013350497870395e-01 -1.6231898104999232e+00
+   13  4.0515402959329752e+00 -8.9202011603544384e-01 -1.6400005529743578e+00
+   14  2.6066963345551839e+00 -4.1789253964855821e-01 -2.6634003608660097e+00
+   15  2.9695287185765005e+00  5.5422613164855661e-01 -1.2342022021736101e+00
+   16  2.6747029694779090e+00 -2.4124119054031508e+00 -2.3435746001955464e-02
+   17  2.2153577785226939e+00 -2.0897985186816044e+00  1.1963150794967707e+00
+   18  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00
+   19  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00
+   20  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00
+   21  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
+   22  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
+   23  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
+   24  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00
+   25  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00
+   26  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00
+   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
+   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
+   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
+run_vel: ! |2
+    1  8.1705745750215355e-03  1.6516406624177568e-02  4.7902269490513816e-03
+    2  5.4501493264497653e-03  5.1791699524041859e-03 -1.4372931188098724e-03
+    3 -8.2298293869533471e-03 -1.2926551603583568e-02 -4.0984178763235103e-03
+    4 -3.7699042632974764e-03 -6.5722892095586034e-03 -1.1184640307556133e-03
+    5 -1.1021961013432616e-02 -9.8906780949598733e-03 -2.8410737767347836e-03
+    6 -3.9676663388061570e-02  4.6817061143308802e-02  3.7148492456495326e-02
+    7  9.1034010711748495e-04 -1.0128523385947431e-02 -5.1568251957150528e-02
+    8  7.9064711492041403e-03 -3.3507255912560130e-03  3.4557098774889522e-02
+    9  1.5644176103896980e-03  3.7365546026078196e-03  1.5047408831488810e-02
+   10  2.9201446724707314e-02 -2.9249578666046938e-02 -1.5018077196173917e-02
+   11 -4.7835962161678980e-03 -3.7481384556453390e-03 -2.3464103658842415e-03
+   12  2.2696453478564947e-03 -3.4774151000032500e-04 -3.0640766808544074e-03
+   13  2.7531740679274967e-03  5.8171062119749019e-03 -7.9467451203004726e-04
+   14  3.5246182394862522e-03 -5.7939995493321130e-03 -3.9478430939281980e-03
+   15 -1.8547943547235332e-03 -5.8554729996935298e-03  6.2938485237843487e-03
+   16  1.8681499891767241e-02 -1.3262466107722061e-02 -4.5638651214503466e-02
+   17 -1.2896270000483427e-02  9.7527665388161214e-03  3.7296535433762990e-02
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...
diff --git a/unittest/force-styles/tests/fix-timestep-shardlow.yaml b/unittest/force-styles/tests/fix-timestep-shardlow.yaml
new file mode 100644
index 0000000000..02dc9b35c7
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-shardlow.yaml
@@ -0,0 +1,1753 @@
+---
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Sat Jun  8 15:15:48 2024
+epsilon: 2e-14
+skip_tests:
+prerequisites: ! |
+  atom dpd
+  fix nve
+pre_commands: ! ""
+post_commands: ! "fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1\nset             atom
+  * d_rdx 1.00\nset             atom * d_h2 0.0\nset             atom * d_no2 0.0\nset
+  \            atom * d_n2 0.0\nset             atom * d_hcn 0.0\nset             atom
+  * d_no 0.0\nset             atom * d_h2o 0.0\nset             atom * d_co 0.0\nset
+  \            atom * d_co2 0.0\nvelocity\tall create 2065.0 875661 dist gaussian\nset
+  \            atom * dpd/theta 2065.00\ntimestep        0.001\npair_style hybrid/overlay
+  dpd/fdt/energy 16.00 234324 exp6/rx 16.00\npair_coeff * * dpd/fdt/energy 0.0 0.05
+  10.0 16.00\npair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00\nfix
+  test all shardlow\nfix             2 all nve\nfix             3 all eos/table/rx
+  linear table.eos 4001 KEYWORD thermo.dpdrx\n"
+input_file: in.dpdrx-shardlow
+natoms: 864
+run_pos: ! |2
+    1  9.6186342850084350e-01  2.7433230356615304e+00  1.6510152944268903e+00
+    2  6.7168975308928811e+00  2.7089462899927375e+00  4.9679595103826033e+00
+    3  1.0539587258012030e+01  8.1397749458645343e+00  5.0016584060185192e+00
+    4  4.8219127665996941e+00  8.1450149633516986e+00  1.6760232662958758e+00
+    5  9.8105476389242607e-01  2.7017160584643847e+00  8.3115927520249819e+00
+    6  6.7080935093015945e+00  2.6855847178334500e+00  1.1627091610192691e+01
+    7  1.0541361932738729e+01  8.1458261215469729e+00  1.1644989740714538e+01
+    8  4.8092800161611153e+00  8.1612692827115811e+00  8.3254472597691862e+00
+    9  9.1773767447484689e-01  2.7252053901328606e+00  1.4938241150534942e+01
+   10  6.7094608235603177e+00  2.7169801735759238e+00  1.8312006288392219e+01
+   11  1.0499134406213400e+01  8.1267151115721745e+00  1.8276731258529406e+01
+   12  4.8027281695620143e+00  8.1306546716035104e+00  1.4980259536026002e+01
+   13  9.7656149288030492e-01  2.7075328439918871e+00  2.1634925956765660e+01
+   14  6.6821389431814140e+00  2.7093245128867003e+00  2.4943067062963024e+01
+   15  1.0581989120672420e+01  8.1708066229014431e+00  2.4914098575735224e+01
+   16  4.7842004135011305e+00  8.1408353924241652e+00  2.1606883086924199e+01
+   17  9.3298860186431887e-01  2.7392339941048922e+00  2.8249284147072537e+01
+   18  6.7445641074609082e+00  2.7653117488818997e+00  3.1568380973726107e+01
+   19  1.0549174343904090e+01  8.1431309015892044e+00  3.1612609260250590e+01
+   20  4.7616694629112866e+00  8.1426288632214430e+00  2.8307909640592126e+01
+   21  9.6746371341252546e-01  2.6949163790090638e+00  3.4910648343592840e+01
+   22  6.7253771138680483e+00  2.7425938872264917e+00  3.8233170811080271e+01
+   23  1.0582433646884562e+01  8.1548660597591152e+00  3.8270702073392741e+01
+   24  4.8329282168548087e+00  8.1736762767883651e+00  3.4930576946548491e+01
+   25  1.2501767777989661e+01  2.7121865053138441e+00  1.6647559218887054e+00
+   26  1.8263979299633966e+01  2.7266069011578260e+00  4.9690963977017004e+00
+   27  2.2067090875629422e+01  8.1459466140573085e+00  4.9780351048627312e+00
+   28  1.6309609554085458e+01  8.1374895516493115e+00  1.6466593194770094e+00
+   29  1.2465983096216020e+01  2.7197652034100970e+00  8.2975566942603791e+00
+   30  1.8251989972310724e+01  2.7001191027812563e+00  1.1685437199275579e+01
+   31  2.2035730640307555e+01  8.1579239733876161e+00  1.1639907440780322e+01
+   32  1.6304607549301970e+01  8.1565161241866004e+00  8.3164889974426881e+00
+   33  1.2473572798735919e+01  2.6967018398369169e+00  1.4924862774286719e+01
+   34  1.8253047154051128e+01  2.7281385964059259e+00  1.8300233526441868e+01
+   35  2.2125791754066235e+01  8.1254941401910727e+00  1.8288125708154691e+01
+   36  1.6314237037299172e+01  8.2101505680588591e+00  1.4942508132603310e+01
+   37  1.2467490480194940e+01  2.7074703179009516e+00  2.1646758385629205e+01
+   38  1.8186850680366778e+01  2.7300434749272657e+00  2.4909599652061562e+01
+   39  2.2014579253902223e+01  8.1289879124362141e+00  2.4942872140010142e+01
+   40  1.6346816374961115e+01  8.1724120632044936e+00  2.1642793979920903e+01
+   41  1.2511957319702457e+01  2.7003404290251112e+00  2.8257398600064526e+01
+   42  1.8211320952647934e+01  2.7138703301223033e+00  3.1594229368587389e+01
+   43  2.2070113726816412e+01  8.1285690256634311e+00  3.1586752760669562e+01
+   44  1.6315191925376340e+01  8.1728851597691552e+00  2.8291333961979795e+01
+   45  1.2458350113409725e+01  2.7238910629752202e+00  3.4918819175240486e+01
+   46  1.8242315867709880e+01  2.7362294981688087e+00  3.8253609912607068e+01
+   47  2.2105446096601895e+01  8.1823414772794791e+00  3.8251163828276695e+01
+   48  1.6314402534031430e+01  8.0943987236682133e+00  3.4953111101296791e+01
+   49  2.3993255135136248e+01  2.6869495804627870e+00  1.6935724341489620e+00
+   50  2.9746031066754494e+01  2.7278776383982151e+00  4.9937633544220770e+00
+   51  3.3632589554916464e+01  8.1126928231423872e+00  4.9465064904308482e+00
+   52  2.7825760306467078e+01  8.1629431908519940e+00  1.6671974288933811e+00
+   53  2.3988956796761748e+01  2.7463073571234462e+00  8.3154745949099489e+00
+   54  2.9750050429198918e+01  2.7046447377457108e+00  1.1605838871130205e+01
+   55  3.3620151327652877e+01  8.1866145892321178e+00  1.1626009789543753e+01
+   56  2.7839799221839044e+01  8.1880178512900432e+00  8.3541597870816915e+00
+   57  2.3996373698575205e+01  2.7601985554000175e+00  1.4992372737874536e+01
+   58  2.9781160406987475e+01  2.7144463092850124e+00  1.8272423610703466e+01
+   59  3.3635710798773331e+01  8.1522683529169946e+00  1.8300632912107300e+01
+   60  2.7803105835525674e+01  8.1720588576939743e+00  1.4993594245437270e+01
+   61  2.4026644067632869e+01  2.6858317813294263e+00  2.1597814910942951e+01
+   62  2.9778351275008156e+01  2.7136235712563739e+00  2.4952469868778220e+01
+   63  3.3573568839024645e+01  8.1547704235726055e+00  2.4948172514235846e+01
+   64  2.7877207572687315e+01  8.1644137263451757e+00  2.1612710669797000e+01
+   65  2.4014182376259352e+01  2.7234779751353146e+00  2.8207038463200178e+01
+   66  2.9747757559126899e+01  2.7210971623642020e+00  3.1591068073253762e+01
+   67  3.3609929020004131e+01  8.1444803178357699e+00  3.1565114298933214e+01
+   68  2.7810888021089688e+01  8.1876884277922457e+00  2.8306100274373421e+01
+   69  2.3991574949675218e+01  2.7358109113976492e+00  3.4912694811240712e+01
+   70  2.9750013041231398e+01  2.7059534244252936e+00  3.8287434910762755e+01
+   71  3.3605902226104263e+01  8.1124108608407397e+00  3.8248160059931926e+01
+   72  2.7842656989236573e+01  8.1312750586642597e+00  3.4946590913810709e+01
+   73  3.5521352286709778e+01  2.7079642600182825e+00  1.6864179096181144e+00
+   74  4.1293998665416389e+01  2.6901311586484939e+00  4.9512870235468842e+00
+   75  4.5147688948943426e+01  8.1514029337711165e+00  4.9729931135590011e+00
+   76  3.9375944388212204e+01  8.1186334465316108e+00  1.6774506976388588e+00
+   77  3.5514312005651142e+01  2.7261315716853884e+00  8.3238925385852234e+00
+   78  4.1278916060049148e+01  2.7092573688548072e+00  1.1628773086718157e+01
+   79  4.5129726023102144e+01  8.1680177651238104e+00  1.1655024620585408e+01
+   80  3.9374643556734547e+01  8.1177442790122019e+00  8.2918746438739284e+00
+   81  3.5543581715239881e+01  2.7143024015724899e+00  1.4979912127291843e+01
+   82  4.1327418616782445e+01  2.7047589855238581e+00  1.8317777432743895e+01
+   83  4.5127765829397120e+01  8.1479145630561121e+00  1.8336623349138009e+01
+   84  3.9344975371138872e+01  8.1609932265778831e+00  1.4967898835001767e+01
+   85  3.5537157408133346e+01  2.6935257969339736e+00  2.1607112826540718e+01
+   86  4.1281029208280501e+01  2.7123748572602047e+00  2.4929305331601643e+01
+   87  4.5082112648257038e+01  8.1510760727104277e+00  2.4985325728570714e+01
+   88  3.9397759469049589e+01  8.1894961663672756e+00  2.1620314553691816e+01
+   89  3.5539105818332203e+01  2.7419915880487906e+00  2.8289805441323679e+01
+   90  4.1299440558551339e+01  2.7043920458645876e+00  3.1577203315857393e+01
+   91  4.5105428841391088e+01  8.1365190562156151e+00  3.1574483729815285e+01
+   92  3.9377401910306936e+01  8.1176155480926191e+00  2.8283730421414901e+01
+   93  3.5507175335002700e+01  2.7105791513227642e+00  3.4925012836285333e+01
+   94  4.1280534893539290e+01  2.6720293146015859e+00  3.8238186474044944e+01
+   95  4.5129648544961455e+01  8.1815850630840181e+00  3.8186055796136735e+01
+   96  3.9390253605354992e+01  8.1078457807588968e+00  3.4940275308552685e+01
+   97  4.7065767346171896e+01  2.7129376249307708e+00  1.6772128289425092e+00
+   98  5.2818359412589423e+01  2.7159881414783116e+00  5.0531702860394070e+00
+   99  5.6641506080923733e+01  8.1609308640716431e+00  4.9552392052479632e+00
+  100  5.0883395542988062e+01  8.1157407967314015e+00  1.6651972887613882e+00
+  101  4.7030923087723899e+01  2.7108778957791571e+00  8.3281139935027468e+00
+  102  5.2840878040346077e+01  2.7459665365791883e+00  1.1650748902809610e+01
+  103  5.6618759607207018e+01  8.1208711662774551e+00  1.1635930519488712e+01
+  104  5.0927872104104431e+01  8.1106491848563973e+00  8.3350940009248600e+00
+  105  4.7071024447249542e+01  2.6946997731737001e+00  1.4954378073707757e+01
+  106  5.2814312789115547e+01  2.7432215514674487e+00  1.8287997222539609e+01
+  107  5.6630445863989131e+01  8.1327596610688477e+00  1.8265121196659901e+01
+  108  5.0882394550820621e+01  8.1410755485023145e+00  1.4914210864407719e+01
+  109  4.7054705831973834e+01  2.6914623701792126e+00  2.1642419201820864e+01
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+...
diff --git a/unittest/force-styles/tests/fix-timestep-viscous.yaml b/unittest/force-styles/tests/fix-timestep-viscous.yaml
new file mode 100644
index 0000000000..53a5ff0cfb
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-viscous.yaml
@@ -0,0 +1,76 @@
+---
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Fri Jun  7 18:38:01 2024
+epsilon: 5e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix nve
+  fix viscous
+pre_commands: ! ""
+post_commands: ! |
+  fix test solute viscous 0.5
+input_file: in.fourmol
+natoms: 29
+run_pos: ! |2
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+run_vel: ! |2
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+   11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
+   12  1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
+   13  4.0754559196230639e-03  3.5043502394946119e-03 -7.8324487687854666e-04
+   14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
+   15 -4.3301707382721859e-03 -3.1802661664634938e-03  3.2037919043360571e-03
+   16 -9.6715751018414326e-05 -5.0016572678960377e-04  1.4945658875149626e-03
+   17  6.5692180538157174e-04  3.6635779995305095e-04  8.3495414466050911e-04
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...
diff --git a/unittest/force-styles/tests/in.dpdrx-shardlow b/unittest/force-styles/tests/in.dpdrx-shardlow
new file mode 100644
index 0000000000..d81cc2bcf6
--- /dev/null
+++ b/unittest/force-styles/tests/in.dpdrx-shardlow
@@ -0,0 +1,58 @@
+# Example for running DPD-RX
+
+boundary        p p p
+units           metal  # ev, ps
+atom_style      dpd
+atom_modify     map array
+#fix             4 all rx kinetics.dpdrx none dense lammps_rk4 1
+
+lattice         hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1
+region          box block 0 6.0 0 6.0 0.0 6.0 units lattice
+create_box      2 box
+region          atoms block 0 6.0 0 6.0 0.0 6.0 units lattice
+create_atoms    1 region atoms
+
+comm_modify     mode single vel yes
+mass            * 222.12
+
+#Set concentrations
+#set             atom * d_rdx 1.00
+#set             atom * d_h2 0.0
+#set             atom * d_no2 0.0
+#set             atom * d_n2 0.0
+#set             atom * d_hcn 0.0
+#set             atom * d_no 0.0
+#set             atom * d_h2o 0.0
+#set             atom * d_co 0.0
+#set             atom * d_co2 0.0
+
+#Set the kinetic temperature of the particles
+#velocity	all create 2065.0 875661 dist gaussian
+
+#Set the internal temperature of the particles
+#set             atom * dpd/theta 2065.00
+
+#timestep        0.001
+
+#pair_style      hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
+#pair_coeff      * * dpd/fdt/energy 0.0 0.05 10.0 16.00
+#pair_coeff      * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00
+
+#fix             1 all shardlow
+#fix             2 all nve
+#fix             3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx
+
+#compute         dpdU all dpd
+#compute         dpdUatom all dpd/atom
+#compute         crdx all property/atom d_rdx
+
+#variable        totEnergy equal pe+c_dpdU[1]+c_dpdU[2]+c_dpdU[3]
+
+#thermo          1
+#thermo_style    custom step temp press vol pe ke c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4]
+#thermo_modify   format float %15.8f flush yes
+
+#dump            2 all custom 1 dump.dpdrx id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
+#dump_modify     2 sort id
+
+#run             10
diff --git a/unittest/force-styles/tests/kinetics.dpdrx b/unittest/force-styles/tests/kinetics.dpdrx
new file mode 100644
index 0000000000..ebc76294be
--- /dev/null
+++ b/unittest/force-styles/tests/kinetics.dpdrx
@@ -0,0 +1,12 @@
+# reaction equations and parameters
+# multiple entries can be added to this file
+# these entries are in LAMMPS "metal" units:
+#   Arr = 1/picosec or Angstroms^3/mol/picosec; Ern = eV
+
+# format of a single entry (one or more lines):
+#   rxn equation, Arn, Ern
+
+1.0 rdx           = 3.0 hcn + 1.5 no2 + 1.5 no + 1.5 h2o  2.51000000000000E+04 0.0 1.912325921964536
+1.0 hcn + 1.0 no2 = 1.0  no + 0.5 n2  + 0.5 h2 + 1.0 co   2.49081028001241E+01 0.0 1.344265387322009
+1.0 hcn + 1.0  no = 1.0  co + 1.0 n2  + 0.5 h2            4.98162056E+00 0.0 1.517718985686140
+1.0  no + 1.0  co = 0.5  n2 + 1.0 co2                     1.66054018667494E+06 0.0 6.938245245
diff --git a/unittest/force-styles/tests/params.exp6 b/unittest/force-styles/tests/params.exp6
new file mode 100644
index 0000000000..04864bb9db
--- /dev/null
+++ b/unittest/force-styles/tests/params.exp6
@@ -0,0 +1,16 @@
+# rx parameters for various molecules
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
+# these entries are in LAMMPS "metal" units:
+#   alpha = unitless; epsilon = eV; rho = Angstroms; 
+
+# format of a single entry (one or more lines):
+#   species, exp6, alpha, epsilon, rm
+
+hcn     exp6  13.57  0.030862657941745  5.3725
+no2     exp6  13.57  0.029126283357001  4.2744
+no      exp6  13.10  0.013090454747817  3.7142
+h2o     exp6  11.01  0.022473771300313  3.5348
+co      exp6  13.24  0.0086353397713660428  4.1759
+co2     exp6  14.09  0.019672305322873507  4.1757
+h2      exp6  11.23  0.002618780329051 3.4925
+n2      exp6  12.97  0.008635339808299 4.1778
diff --git a/unittest/force-styles/tests/table.eos b/unittest/force-styles/tests/table.eos
new file mode 100644
index 0000000000..d4a4085261
--- /dev/null
+++ b/unittest/force-styles/tests/table.eos
@@ -0,0 +1,4006 @@
+# EOS TABLE FROM MARTIN
+
+KEYWORD
+N  4001  rdx h2 no2 n2 hcn no h2o co co2 
+
+1  0.00 -4.69225982859849288786e-01  -8.95260588880977536963e-02  -1.18526952517906569717e-01  -9.15809242071203427615e-02  -1.12576258266148046538e-01  -9.41081115411522145520e-02  -1.01883310117228328973e-01  -9.24290185576487621777e-02  -1.23100093449991648820e-01  
+2  5.00 -4.61827796466670492670e-01  -8.80246995238731788636e-02  -1.16539245784660905336e-01  -9.00451045825909901499e-02  -1.10688345163954912631e-01  -9.25299107774215923161e-02  -1.00174718634446741072e-01  -9.08789763211378803787e-02  -1.21035694766854343141e-01  
+3 10.00 -4.54429610073491863087e-01  -8.65233401596486040308e-02  -1.14551539051415268711e-01  -8.85092849581652907354e-02  -1.08800432061761737090e-01  -9.09517100136909700803e-02  -9.84661271516651531721e-02  -8.93289340847306795323e-02  -1.18971296084753458411e-01  
+4 15.00 -4.47031423680313066971e-01  -8.50219807954240430758e-02  -1.12563832317133197258e-01  -8.69734653336359520015e-02  -1.06912518959568603183e-01  -8.93735092499603617222e-02  -9.67575356689871768356e-02  -8.77788918483234370527e-02  -1.16906897401616166610e-01  
+5 20.00 -4.39633237288170719559e-01  -8.35206214311994682431e-02  -1.10576125583887546755e-01  -8.54376457092102525870e-02  -1.05024605858411876347e-01  -8.77953084862297256086e-02  -9.50489441862055750576e-02  -8.62288496119162223286e-02  -1.14842498718478874808e-01  
+6 25.00 -4.32235050894991978954e-01  -8.20192620669748934104e-02  -1.08588418850641882374e-01  -8.39018260847845531725e-02  -1.03136692756218700806e-01  -8.62171077224991033727e-02  -9.33403527034239732796e-02  -8.46788073755089937267e-02  -1.12778100036377990079e-01  
+7 30.00 -4.24836864501813182837e-01  -8.05179027027503185776e-02  -1.06600712117396231871e-01  -8.23660064602552144386e-02  -1.01248779654336484857e-01  -8.46389069587684811369e-02  -9.16317612206423715016e-02  -8.31287651391017928804e-02  -1.10713701353240698277e-01  
+8 35.00 -4.17438678108634386721e-01  -7.90165433385257298671e-02  -1.04613005383114174296e-01  -8.08301868358295289019e-02  -9.93608665524542550296e-02  -8.30607061950378727788e-02  -8.99231697378607836013e-02  -8.15787229026945504007e-02  -1.08649302671139799670e-01  
+9 40.00 -4.10040491715455701627e-01  -7.75151839744048082315e-02  -1.02625298650179441751e-01  -7.92943672113001901680e-02  -9.74729534505720529580e-02  -8.14825054313072505430e-02  -8.82145782550791957011e-02  -8.00286806662873356766e-02  -1.06584903988002507869e-01  
+10 45.00 -4.02642305323313354215e-01  -7.60138246101802333987e-02  -1.00637591916622887167e-01  -7.77585475868744907535e-02  -9.55850403486898092531e-02  -7.99043046675766283071e-02  -8.65059867724012193646e-02  -7.84786384298801209525e-02  -1.04520505305901623139e-01  
+11 50.00 -3.95244118930134558099e-01  -7.45124652459556724438e-02  -9.86498851831699441473e-02  -7.62227279623451520196e-02  -9.36971272468075933038e-02  -7.83261039038460199491e-02  -8.47973952896196314644e-02  -7.69285961934728784728e-02  -1.02456106622660692018e-01  
+12 55.00 -3.87845932536955761982e-01  -7.30111058817310837332e-02  -9.66621784496133618081e-02  -7.46869083379194526051e-02  -9.18092141449253634766e-02  -7.67479031401153838354e-02  -8.30888038068380296863e-02  -7.53785539569620383071e-02  -1.00391707940041582936e-01  
+13 60.00 -3.80447746143777021377e-01  -7.15097465175065089005e-02  -9.46744717161604187883e-02  -7.31510887134937531906e-02  -8.99213010430431336495e-02  -7.51697023763847615996e-02  -8.13802123240564140305e-02  -7.38285117205547958275e-02  -9.83273092573188761678e-02  
+14 65.00 -3.73049559750598225261e-01  -7.00083871532819479455e-02  -9.26867649827074896463e-02  -7.16152690889644144567e-02  -8.80333879411609177001e-02  -7.35915016126541532415e-02  -7.96716208412748122525e-02  -7.22784694841475949811e-02  -9.62629105745961277663e-02  
+15 70.00 -3.65651373358455877849e-01  -6.85070277890573731128e-02  -9.06990582491509211849e-02  -7.00794494645387150422e-02  -8.61454748391750485537e-02  -7.20133008489235171279e-02  -7.79630293584932104745e-02  -7.07284272477403525015e-02  -9.41985118918733932425e-02  
+16 75.00 -3.58253186965277192755e-01  -6.70056684248328121578e-02  -8.87113515156979781651e-02  -6.85436298400093624306e-02  -8.42575617372928326043e-02  -7.04351000851929087698e-02  -7.62544378758152757714e-02  -6.91783850113331377774e-02  -9.21341132091506587187e-02  
+17 80.00 -3.50855000572098396638e-01  -6.55043090606082234473e-02  -8.67236447822450490230e-02  -6.70078102155836630160e-02  -8.23696486354106027772e-02  -6.88568993214623004118e-02  -7.45458463930336601155e-02  -6.76283427749259230533e-02  -9.00697145264279380728e-02  
+18 85.00 -3.43456814178919600522e-01  -6.40029496964872879339e-02  -8.47359380486884666839e-02  -6.54719905911579636015e-02  -8.04817355335283729501e-02  -6.72786985577316642981e-02  -7.28372549102520583375e-02  -6.60783005385186944514e-02  -8.80053158437052035490e-02  
+19 90.00 -3.36058627785740859917e-01  -6.25015903322627269789e-02  -8.27482313152355236641e-02  -6.39361709666286248677e-02  -7.85938224316461570007e-02  -6.57004977940010559401e-02  -7.11286634274704565595e-02  -6.45282583021114797273e-02  -8.59409171610861222224e-02  
+20 95.00 -3.28660441393598512505e-01  -6.10002309680381452073e-02  -8.07605245817825945220e-02  -6.24003513422029254532e-02  -7.67059093297639271736e-02  -6.41222970302704337042e-02  -6.94200719446888547814e-02  -6.29782160657042511254e-02  -8.38765184783633738208e-02  
+21 100.00 -3.21262255000419716389e-01  -5.94988716038135773134e-02  -7.87728178482260260607e-02  -6.08645317176735867193e-02  -7.48179962278817112242e-02  -6.25440962665397975906e-02  -6.77114804619072530034e-02  -6.14281738292970294624e-02  -8.18121197956406531748e-02  
+22 105.00 -3.13864068607240920272e-01  -5.79975122395890024807e-02  -7.67851111147730830409e-02  -5.93287120932478873048e-02  -7.29300831259994813971e-02  -6.09658955028091892325e-02  -6.60028889792292905447e-02  -5.98781315927861615411e-02  -7.97477211129179186511e-02  
+23 110.00 -3.06465882214062179667e-01  -5.64961528753644276479e-02  -7.47974043812165284573e-02  -5.77928924687185485709e-02  -7.10421700241172515700e-02  -5.93876947390785600578e-02  -6.42942974964477026445e-02  -5.83280893563789468170e-02  -7.76833224301951841273e-02  
+24 115.00 -2.99067695820883439062e-01  -5.49947935111398458763e-02  -7.28096976477635854375e-02  -5.62570728442928491564e-02  -6.91542569222350356206e-02  -5.78094939753479378219e-02  -6.25857060136661008665e-02  -5.67780471199717320929e-02  -7.56189237474724496035e-02  
+25 120.00 -2.91669509428741091650e-01  -5.34934341469152779824e-02  -7.08219909143106424176e-02  -5.47212532198671497419e-02  -6.72663438203528196713e-02  -5.62312932116173294639e-02  -6.08771145308844990884e-02  -5.52280048835645034910e-02  -7.35545250648533543991e-02  
+26 125.00 -2.84271323035562295534e-01  -5.19920747826907031497e-02  -6.88342841807540739563e-02  -5.31854335953378110080e-02  -6.53784307184705898441e-02  -5.46530924478867002891e-02  -5.91685230481028973104e-02  -5.36779626471572818280e-02  -7.14901263821306198754e-02  
+27 130.00 -2.76873136642383610440e-01  -5.04907154184661283169e-02  -6.68465774473011309365e-02  -5.16496139709121046546e-02  -6.34905176165883738948e-02  -5.30748916841560849922e-02  -5.74599315653213024713e-02  -5.21279204107500601650e-02  -6.94257276994078853516e-02  
+28 135.00 -2.69474950249204814323e-01  -4.89893560543451928035e-02  -6.48588707138481879166e-02  -5.01137943463827659207e-02  -6.16026045147061371288e-02  -5.14966909204254627563e-02  -5.57513400826433400126e-02  -5.05778781743428385020e-02  -6.73613290166851647056e-02  
+29 140.00 -2.62076763857062411400e-01  -4.74879966901206249097e-02  -6.28711639802916333331e-02  -4.85779747219570665062e-02  -5.97146914127202679823e-02  -4.99184901566948474594e-02  -5.40427485998617382346e-02  -4.90278359379356029613e-02  -6.52969303339624163041e-02  
+30 145.00 -2.54678577463883670795e-01  -4.59866373258960500769e-02  -6.08834572468386833743e-02  -4.70421550975313740306e-02  -5.78267783108380450940e-02  -4.83402893929642252235e-02  -5.23341571170801364565e-02  -4.74777937015283882372e-02  -6.32325316512396956581e-02  
+31 150.00 -2.47280391070704930190e-01  -4.44852779616714752442e-02  -5.88957505132821149130e-02  -4.55063354730020352967e-02  -5.59388652089558222058e-02  -4.67620886292336099266e-02  -5.06255656342985416174e-02  -4.59277514650175203159e-02  -6.11681329686206143315e-02  
+32 155.00 -2.39882204677526134073e-01  -4.29839185974469004115e-02  -5.69080437798291788321e-02  -4.39705158485763358822e-02  -5.40509521070735993176e-02  -4.51838878655029807518e-02  -4.89169741515169329005e-02  -4.43777092286103055918e-02  -5.91037342858978728688e-02  
+33 160.00 -2.32484018284347421224e-01  -4.14825592332223325176e-02  -5.49203370463762427511e-02  -4.24346962240469971483e-02  -5.21630390051913764293e-02  -4.36056871017723585160e-02  -4.72083826687353380613e-02  -4.28276669922030839288e-02  -5.70393356031751452839e-02  
+34 165.00 -2.25085831892205046056e-01  -3.99811998689977576849e-02  -5.29326303128196673509e-02  -4.08988765996212907949e-02  -5.02751259033091535411e-02  -4.20274863380417432190e-02  -4.54997911860573825416e-02  -4.12776247557958622658e-02  -5.49749369204524038213e-02  
+35 170.00 -2.17687645499026277696e-01  -3.84798405047731828521e-02  -5.09449235793667312699e-02  -3.93630569750919520611e-02  -4.83872128014269306528e-02  -4.04492855744147672414e-02  -4.37911997032757807635e-02  -3.97275825193886406028e-02  -5.29105382377296831753e-02  
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+3963 19810.00 1.00040032115758720010e+02  6.98399697858465717815e+00  1.59447962487135548315e+01  8.85240149998600855952e+00  1.25216218308392122083e+01  7.39951902103808922817e+00  1.19368323862617611297e+01  1.02802209718417731921e+01  1.48964652694821779733e+01  
+3964 19815.00 1.00066314708732491567e+02  6.98533946693281659890e+00  1.59497697390008372764e+01  8.85481590758952741282e+00  1.25249021400832649675e+01  7.40113056311271222398e+00  1.19397606230483095402e+01  1.02830284412599013422e+01  1.49003466046686110502e+01  
+3965 19820.00 1.00092597301602594939e+02  6.98668158046325427080e+00  1.59547440295003770672e+01  8.85723031518268122397e+00  1.25281824494309592666e+01  7.40274177458287052644e+00  1.19426883629798457065e+01  1.02858352119406877279e+01  1.49042277806624507974e+01  
+3966 19825.00 1.00118879894576338074e+02  6.98802331570399726246e+00  1.59597191260160684578e+01  8.85964472281729520375e+00  1.25314627586750120258e+01  7.40435265343792803350e+00  1.19456155983869294346e+01  1.02886412862989686801e+01  1.49081088018166187936e+01  
+3967 19830.00 1.00145162487550109631e+02  6.98936466914161425024e+00  1.59646950345590941112e+01  8.86205913038972248330e+00  1.25347430679190630087e+01  7.40596319767761190889e+00  1.19485423212892118983e+01  1.02914466667495787533e+01  1.49119896727949576842e+01  
+3968 19835.00 1.00171445080523866977e+02  6.99070563723158322489e+00  1.59696717612442711243e+01  8.86447353802433291037e+00  1.25380233770594760045e+01  7.40757340526019536497e+00  1.19514685238099680475e+01  1.02942513557488108944e+01  1.49158703984686002997e+01  
+3969 19840.00 1.00197727673497638534e+02  6.99204621637756051911e+00  1.59746493119791388438e+01  8.86688794561748672152e+00  1.25413036864071703036e+01  7.40918327414394983776e+00  1.19543941979688437272e+01  1.02970553557114996579e+01  1.49197509833977459692e+01  
+3970 19845.00 1.00224010266471410091e+02  6.99338640299356750774e+00  1.59796276929821559065e+01  8.86930235322100557482e+00  1.25445839956512230629e+01  7.41079280225605696586e+00  1.19573193356818379129e+01  1.02998586690835747248e+01  1.49236314323498824308e+01  
+3971 19850.00 1.00250292859445167437e+02  6.99472619343143975357e+00  1.59846069103681411860e+01  8.87171676084525451245e+00  1.25478643049989173619e+01  7.41240198751332979299e+00  1.19602439287613133700e+01  1.03026612983213254893e+01  1.49275117500924991987e+01  
+3972 19855.00 1.00276575452418938994e+02  6.99606558401192302199e+00  1.59895869704592001881e+01  8.87413116842804505779e+00  1.25511446141393303577e+01  7.41401082780149423002e+00  1.19631679691232672980e+01  1.03054632458603165901e+01  1.49313919414967184451e+01  
+3973 19860.00 1.00302858045392682129e+02  6.99740457103503121772e+00  1.59945678795774348657e+01  8.87654557604192895326e+00  1.25544249234870228804e+01  7.41561932101663501271e+00  1.19660914482691431715e+01  1.03082645141775728348e+01  1.49352720115373163168e+01  
+3974 19865.00 1.00329140638366439475e+02  6.99874315076968933624e+00  1.59995496439413003031e+01  8.87895998363508454077e+00  1.25577052327310756397e+01  7.41722746501338470182e+00  1.19690143581149364138e+01  1.03110651057190150226e+01  1.49391519649817752224e+01  
+3975 19870.00 1.00355423231340196821e+02  7.00008131943299982680e+00  1.60045322699765470986e+01  8.88137439126969496783e+00  1.25609855419751266226e+01  7.41883525762564577377e+00  1.19719366900584436308e+01  1.03138650229513011425e+01  1.49430318069085021904e+01  
+3976 19875.00 1.00381705824313982589e+02  7.00141907323170276101e+00  1.60095157642125478503e+01  8.88378879887321382114e+00  1.25642658512191793818e+01  7.42044269667695832737e+00  1.19748584356011011920e+01  1.03166642683618174914e+01  1.49469115422922698144e+01  
+3977 19880.00 1.00407988417287739935e+02  7.00275640833107893002e+00  1.60145001329714169458e+01  8.88620320643527783488e+00  1.25675461604632321411e+01  7.42204977999085890872e+00  1.19777795861407092559e+01  1.03194628444172202819e+01  1.49507911761078453594e+01  
+3978 19885.00 1.00434271010261497281e+02  7.00409332086531932759e+00  1.60194853830934533789e+01  8.88861761409061656991e+00  1.25708264698109264401e+01  7.42365650532870180456e+00  1.19807001332823404027e+01  1.03222607536048922583e+01  1.49546707134336358536e+01  
+3979 19890.00 1.00460553603235240416e+02  7.00542980693752159738e+00  1.60244715209007644319e+01  8.89103202169413719957e+00  1.25741067790549791994e+01  7.42526287047257138596e+00  1.19836200680092321846e+01  1.03250579984018546753e+01  1.49585501595553385101e+01  
+3980 19895.00 1.00486836196209011973e+02  7.00676586259896350128e+00  1.60294585532336490985e+01  8.89344642927692774492e+00  1.25773870884026734984e+01  7.42686887317345600934e+00  1.19865393816155343387e+01  1.03278545813058553193e+01  1.49624295194477170412e+01  
+3981 19900.00 1.00513118789182769319e+02  7.00810148389055864726e+00  1.60344464868287808201e+01  8.89586083690117490619e+00  1.25806673975430864942e+01  7.42847451115125423371e+00  1.19894580653954054839e+01  1.03306505048250070189e+01  1.49663087983964651073e+01  
+3982 19905.00 1.00539401382156526665e+02  7.00943666680139898517e+00  1.60394353283191790638e+01  8.89827524451505880165e+00  1.25839477067871374771e+01  7.43007978211549957592e+00  1.19923761102284345270e+01  1.03334457714570575604e+01  1.49701880016872763690e+01  
+3983 19910.00 1.00565683975130298222e+02  7.01077140732057912942e+00  1.60444250846487967976e+01  8.90068965212894269712e+00  1.25872280161348317762e+01  7.43168468377572466466e+00  1.19952935072014934548e+01  1.03362403836997565065e+01  1.49740671346058373814e+01  
+3984 19915.00 1.00591966568104069779e+02  7.01210570135427690985e+00  1.60494157627615763317e+01  8.90310405975318985838e+00  1.25905083252752447720e+01  7.43328921378964402322e+00  1.19982102470905367397e+01  1.03390343440715763990e+01  1.49779462025414833448e+01  
+3985 19920.00 1.00618249161077812914e+02  7.01343954480867370904e+00  1.60544073694978273181e+01  8.90551846731525209577e+00  1.25937886346229390711e+01  7.43489336980460535642e+00  1.20011263208787930523e+01  1.03418276550806371716e+01  1.49818252107799079198e+01  
+3986 19925.00 1.00644531754051584471e+02  7.01477293354849162910e+00  1.60593999120087786991e+01  8.90793287494986429920e+00  1.25970689438669900539e+01  7.43649714947832229939e+00  1.20040417193422115361e+01  1.03446203192765029399e+01  1.49857041648140825174e+01  
+3987 19930.00 1.00670814347025341817e+02  7.01610586339699970893e+00  1.60643933971347401268e+01  8.91034728254301811035e+00  1.26003492531110428132e+01  7.43810055039596029758e+00  1.20069564330494618076e+01  1.03474123391569214903e+01  1.49895830700333387853e+01  
+3988 19935.00 1.00697096939999099163e+02  7.01743833014637186096e+00  1.60693878322342200704e+01  8.91276169014653696365e+00  1.26036295624587371123e+01  7.43970357017377370568e+00  1.20098704525692081546e+01  1.03502037172714622670e+01  1.49934619320342950033e+01  
+3989 19940.00 1.00723379532972870720e+02  7.01877032955769042388e+00  1.60743832243548077088e+01  8.91517609776042085912e+00  1.26069098715991501081e+01  7.44130620637620143754e+00  1.20127837685737635098e+01  1.03529944561489699595e+01  1.49973407563099243589e+01  
+3990 19945.00 1.00749662125946628066e+02  7.02010185734021874282e+00  1.60793795807513753005e+01  8.91759050536393971242e+00  1.26101901809468444071e+01  7.44290845656767885430e+00  1.20156963715281559502e+01  1.03557845583286418645e+01  1.50012195485604777900e+01  
+3991 19950.00 1.00775944718920385412e+02  7.02143290920321838655e+00  1.60843769086787951039e+01  8.92000491294673203413e+00  1.26134704900872556266e+01  7.44451031827118470119e+00  1.20186082515864836040e+01  1.03585740263600545319e+01  1.50050983143825718003e+01  
+3992 19955.00 1.00802227311894142758e+02  7.02276348078340095782e+00  1.60893752157028551153e+01  8.92241932055025088744e+00  1.26167507994349481493e+01  7.44611178900969949979e+00  1.20215193992137798773e+01  1.03613628628031371193e+01  1.50089770595801077491e+01  
+3993 19960.00 1.00828509904764260341e+02  7.02409356769675508048e+00  1.60943745089747913823e+01  8.92483372848542089173e+00  1.26200311086790009085e+01  7.44771286627511042155e+00  1.20244298046677826619e+01  1.03641510702489139106e+01  1.50128557896460534948e+01  
+3994 19965.00 1.00854792497738017687e+02  7.02542316552816981101e+00  1.60993747961640387700e+01  8.92724813578838016781e+00  1.26233114179230518914e+01  7.44931354753857810636e+00  1.20273394578953194411e+01  1.03669386511536796291e+01  1.50167345105915917003e+01  
+3995 19970.00 1.00881075090711789244e+02  7.02675226982108380724e+00  1.61043760847327455110e+01  8.92966254340226406327e+00  1.26265917271671082034e+01  7.45091383026089548736e+00  1.20302483491541334359e+01  1.03697256081395501326e+01  1.50206132281169750797e+01  
+3996 19975.00 1.00907357683685546590e+02  7.02808087607747733472e+00  1.61093783823503500230e+01  8.93207695100578291658e+00  1.26298720365148025024e+01  7.45251371187176658850e+00  1.20331564682874052608e+01  1.03725119437975514813e+01  1.50244919481297465325e+01  
+3997 19980.00 1.00933640276659318147e+02  7.02940897976823819704e+00  1.61143816965826438548e+01  8.93449135859894028044e+00  1.26331523457588534853e+01  7.45411318979053127975e+00  1.20360638052419552935e+01  1.03752976607187079594e+01  1.50283706766410780631e+01  
+3998 19985.00 1.00959922869633089704e+02  7.03073657632279669372e+00  1.61193860352027051874e+01  8.93690576625427901547e+00  1.26364326533446504897e+01  7.45571226139507015063e+00  1.20389703497573243851e+01  1.03780827613904058637e+01  1.50322494195585072418e+01  
+3999 19990.00 1.00986205462606832839e+02  7.03206366116021985846e+00  1.61243914059836086494e+01  8.93932017382670451866e+00  1.26397129648688064663e+01  7.45731092407363060914e+00  1.20418760916766931501e+01  1.03808672485073110181e+01  1.50361281828932202842e+01  
+4000 19995.00 1.01012488055580590185e+02  7.03339022961666149314e+00  1.61293978168020721853e+01  8.94173458141986188252e+00  1.26429932734910117631e+01  7.45890917516263751708e+00  1.20447810205323211363e+01  1.03836511245568061668e+01  1.50400069727600307345e+01  
+4001 20000.00 1.01038770648554361742e+02  7.03471627701791568654e+00  1.61344052755348137396e+01  8.94414898897155907775e+00  1.26462735827350645224e+01  7.46050701199851928891e+00  1.20476851259601023258e+01  1.03864343922335553572e+01  1.50438857951701212556e+01  
diff --git a/unittest/force-styles/tests/thermo.dpdrx b/unittest/force-styles/tests/thermo.dpdrx
new file mode 100644
index 0000000000..9d616e734f
--- /dev/null
+++ b/unittest/force-styles/tests/thermo.dpdrx
@@ -0,0 +1,17 @@
+# rx heats of formation for various molecules
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
+# the entries are in LAMMPS "metal" units (eV)
+# Be sure the units are consistent with your input file
+
+# format of a single entry (one or more lines):
+#   species  DeltaHformation
+
+rdx     1.989907438211819
+h2      0.000000000000000
+no2     0.343004076201018
+n2      0.000000000000000
+hcn     1.400635733970104
+no      0.935781955892458
+h2o    -2.506184777415379
+co     -1.145533746031845
+co2    -4.078501848437456

From af9d97ea07aac086f2486d378ff20067aa756cf5 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 13 Jun 2024 12:27:56 -0400
Subject: [PATCH 024/336] Revert "added dihedral charmfsw kokkos test"

This reverts commit 95af3cdab20dedef9d30e661db8f08b9766f980a.
---
 unittest/force-styles/test_fix_timestep.cpp   |   14 +-
 unittest/force-styles/tests/dump.dpdrx        | 9603 -----------------
 .../tests/fix-timestep-dt_reset.yaml          |   78 -
 .../tests/fix-timestep-freeze.yaml            |   77 -
 .../tests/fix-timestep-langevin.yaml          |   78 -
 .../tests/fix-timestep-nve_sphere.yaml        |   12 +-
 .../tests/fix-timestep-shardlow copy.yaml     |   91 -
 .../tests/fix-timestep-shardlow.yaml          | 1753 ---
 .../tests/fix-timestep-viscous.yaml           |   76 -
 unittest/force-styles/tests/in.dpdrx-shardlow |   58 -
 unittest/force-styles/tests/kinetics.dpdrx    |   12 -
 unittest/force-styles/tests/params.exp6       |   16 -
 unittest/force-styles/tests/table.eos         | 4006 -------
 unittest/force-styles/tests/thermo.dpdrx      |   17 -
 14 files changed, 8 insertions(+), 15883 deletions(-)
 delete mode 100644 unittest/force-styles/tests/dump.dpdrx
 delete mode 100644 unittest/force-styles/tests/fix-timestep-dt_reset.yaml
 delete mode 100644 unittest/force-styles/tests/fix-timestep-freeze.yaml
 delete mode 100644 unittest/force-styles/tests/fix-timestep-langevin.yaml
 delete mode 100644 unittest/force-styles/tests/fix-timestep-shardlow copy.yaml
 delete mode 100644 unittest/force-styles/tests/fix-timestep-shardlow.yaml
 delete mode 100644 unittest/force-styles/tests/fix-timestep-viscous.yaml
 delete mode 100644 unittest/force-styles/tests/in.dpdrx-shardlow
 delete mode 100644 unittest/force-styles/tests/kinetics.dpdrx
 delete mode 100644 unittest/force-styles/tests/params.exp6
 delete mode 100644 unittest/force-styles/tests/table.eos
 delete mode 100644 unittest/force-styles/tests/thermo.dpdrx

diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index ce82cc8b4e..c1fd32817d 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -104,13 +104,8 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r
 
     if (use_respa) command("run_style respa 2 1 bond 1 pair 2");
 
-    std::cerr << "============ test_config.input_file = " << test_config.input_file << "\n\n";
-
-    if (!utils::strmatch(test_config.input_file, "in.dpdrx-shardlow") ) {
-
-    std::cerr << "set up molecular system force field\n\n";
-
     // set up molecular system force field
+
     command("pair_style lj/cut 8.0");
     command("pair_coeff  1 1  0.02   2.5");
     command("pair_coeff  2 2  0.005  1.0");
@@ -131,16 +126,11 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r
     command("angle_coeff  4 100.0 108.5");
     command("group solute  molecule 1:2");
     command("group solvent molecule 3:5");
-    }
 
     for (auto &post_command : cfg.post_commands)
         command(post_command);
 
-    if (utils::strmatch(test_config.input_file, "in.dpdrx-shardlow") )
-      command("timestep 0.001");
-    else
-      command("timestep 0.25");
-
+    command("timestep 0.25");
     command("run 0 post no");
     command("thermo 2");
     command("run 4 post no start 0 stop 8");
diff --git a/unittest/force-styles/tests/dump.dpdrx b/unittest/force-styles/tests/dump.dpdrx
deleted file mode 100644
index a4ecaed3e7..0000000000
--- a/unittest/force-styles/tests/dump.dpdrx
+++ /dev/null
@@ -1,9603 +0,0 @@
-ITEM: TIMESTEP
-0
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.960146 2.7157 1.66302 0.0298971 3.375 -1.27729 0 8.89219 0 2065 1
-2 6.72103 2.7157 4.98907 -0.0916375 -0.89202 -2.71041 0 8.89219 0 2065 1
-3 10.5616 8.14711 4.98907 -2.47702 -0.702544 1.34214 0 8.89219 0 2065 1
-4 4.80073 8.14711 1.66302 2.86217 -0.0962787 1.65153 0 8.89219 0 2065 1
-5 0.960146 2.7157 8.31511 2.23564 -1.66191 -0.712413 0 8.89219 0 2065 1
-6 6.72103 2.7157 11.6412 -1.50246 -4.1326 -1.68088 0 8.89219 0 2065 1
-7 10.5616 8.14711 11.6412 -2.58797 -0.209265 0.652811 0 8.89219 0 2065 1
-8 4.80073 8.14711 8.31511 0.806222 1.66299 1.2147 0 8.89219 0 2065 1
-9 0.960146 2.7157 14.9672 -5.62215 1.03099 -3.68979 0 8.89219 0 2065 1
-10 6.72103 2.7157 18.2932 -1.14612 0.31607 2.59875 0 8.89219 0 2065 1
-11 10.5616 8.14711 18.2932 -7.86518 -2.54936 -2.21934 0 8.89219 0 2065 1
-12 4.80073 8.14711 14.9672 0.33337 -1.48791 1.42581 0 8.89219 0 2065 1
-13 0.960146 2.7157 21.6193 2.31129 -1.00271 2.06243 0 8.89219 0 2065 1
-14 6.72103 2.7157 24.9453 -4.48641 -0.929021 -0.306855 0 8.89219 0 2065 1
-15 10.5616 8.14711 24.9453 2.40329 2.98566 -3.87777 0 8.89219 0 2065 1
-16 4.80073 8.14711 21.6193 -2.1382 -1.31317 -1.57304 0 8.89219 0 2065 1
-17 0.960146 2.7157 28.2714 -3.38386 2.97775 -2.77103 0 8.89219 0 2065 1
-18 6.72103 2.7157 31.5974 2.81345 6.10352 -3.61476 0 8.89219 0 2065 1
-19 10.5616 8.14711 31.5974 -1.82359 -0.560251 1.87919 0 8.89219 0 2065 1
-20 4.80073 8.14711 28.2714 -5.15408 -0.78456 4.62953 0 8.89219 0 2065 1
-21 0.960146 2.7157 34.9235 0.918087 -2.79282 -1.86064 0 8.89219 0 2065 1
-22 6.72103 2.7157 38.2495 0.579344 3.6633 -2.00385 0 8.89219 0 2065 1
-23 10.5616 8.14711 38.2495 2.55762 1.06325 2.73608 0 8.89219 0 2065 1
-24 4.80073 8.14711 34.9235 4.24546 3.4903 0.771048 0 8.89219 0 2065 1
-25 12.4819 2.7157 1.66302 2.51859 -0.555496 0.520097 0 8.89219 0 2065 1
-26 18.2428 2.7157 4.98907 2.53093 1.45041 -2.55284 0 8.89219 0 2065 1
-27 22.0834 8.14711 4.98907 -2.21601 -0.154625 -1.46017 0 8.89219 0 2065 1
-28 16.3225 8.14711 1.66302 -1.86243 -1.37726 -1.72486 0 8.89219 0 2065 1
-29 12.4819 2.7157 8.31511 -1.64809 0.638267 -2.30336 0 8.89219 0 2065 1
-30 18.2428 2.7157 11.6412 1.03061 -1.94698 5.72084 0 8.89219 0 2065 1
-31 22.0834 8.14711 11.6412 -5.84297 0.797468 0.0465523 0 8.89219 0 2065 1
-32 16.3225 8.14711 8.31511 -2.46603 0.968994 -0.170938 0 8.89219 0 2065 1
-33 12.4819 2.7157 14.9672 -1.0194 -2.40773 -5.31612 0 8.89219 0 2065 1
-34 18.2428 2.7157 18.2932 1.22552 1.49081 0.649096 0 8.89219 0 2065 1
-35 22.0834 8.14711 18.2932 5.21685 -2.97306 -0.802746 0 8.89219 0 2065 1
-36 16.3225 8.14711 14.9672 -1.10962 8.10679 -3.01791 0 8.89219 0 2065 1
-37 12.4819 2.7157 21.6193 -1.82723 -1.04845 3.34525 0 8.89219 0 2065 1
-38 18.2428 2.7157 24.9453 -6.98377 1.70446 -4.42705 0 8.89219 0 2065 1
-39 22.0834 8.14711 24.9453 -8.45743 -2.18953 -0.140201 0 8.89219 0 2065 1
-40 16.3225 8.14711 21.6193 2.60822 3.4601 2.69711 0 8.89219 0 2065 1
-41 12.4819 2.7157 28.2714 3.56475 -1.90515 -1.72927 0 8.89219 0 2065 1
-42 18.2428 2.7157 31.5974 -3.90287 -0.0924806 -0.671953 0 8.89219 0 2065 1
-43 22.0834 8.14711 31.5974 -1.37069 -1.9375 -1.28951 0 8.89219 0 2065 1
-44 16.3225 8.14711 28.2714 -0.909387 3.27857 2.24346 0 8.89219 0 2065 1
-45 12.4819 2.7157 34.9235 -2.98819 0.858818 -0.604739 0 8.89219 0 2065 1
-46 18.2428 2.7157 38.2495 -0.105153 2.63228 1.26295 0 8.89219 0 2065 1
-47 22.0834 8.14711 38.2495 3.05275 4.38585 0.127167 0 8.89219 0 2065 1
-48 16.3225 8.14711 34.9235 -1.21791 -6.73536 3.99779 0 8.89219 0 2065 1
-49 24.0037 2.7157 1.66302 -1.63991 -3.59081 3.98655 0 8.89219 0 2065 1
-50 29.7645 2.7157 4.98907 -2.46265 1.72618 0.661181 0 8.89219 0 2065 1
-51 33.6051 8.14711 4.98907 3.61476 -4.44745 -5.31662 0 8.89219 0 2065 1
-52 27.8442 8.14711 1.66302 -2.37811 1.94938 0.501539 0 8.89219 0 2065 1
-53 24.0037 2.7157 8.31511 -1.83935 3.79149 0.208331 0 8.89219 0 2065 1
-54 29.7645 2.7157 11.6412 -1.76892 -1.52094 -4.53267 0 8.89219 0 2065 1
-55 33.6051 8.14711 11.6412 1.98381 4.85018 -1.98997 0 8.89219 0 2065 1
-56 27.8442 8.14711 8.31511 -0.713627 5.20603 5.13395 0 8.89219 0 2065 1
-57 24.0037 2.7157 14.9672 -0.856571 5.55919 3.44445 0 8.89219 0 2065 1
-58 29.7645 2.7157 18.2932 2.23736 -0.178561 -2.76445 0 8.89219 0 2065 1
-59 33.6051 8.14711 18.2932 3.69325 0.326001 1.28704 0 8.89219 0 2065 1
-60 27.8442 8.14711 14.9672 -5.20878 3.11598 3.60044 0 8.89219 0 2065 1
-61 24.0037 2.7157 21.6193 2.84416 -3.90199 -2.56938 0 8.89219 0 2065 1
-62 29.7645 2.7157 24.9453 1.23383 -0.239891 0.721088 0 8.89219 0 2065 1
-63 33.6051 8.14711 24.9453 -4.06346 0.954959 0.234868 0 8.89219 0 2065 1
-64 27.8442 8.14711 21.6193 4.13798 2.49112 -1.13205 0 8.89219 0 2065 1
-65 24.0037 2.7157 28.2714 1.79577 0.912083 -8.36136 0 8.89219 0 2065 1
-66 29.7645 2.7157 31.5974 -2.06411 0.443991 -0.875975 0 8.89219 0 2065 1
-67 33.6051 8.14711 31.5974 0.60895 -0.420794 -4.01288 0 8.89219 0 2065 1
-68 27.8442 8.14711 28.2714 -3.95246 4.94412 4.37818 0 8.89219 0 2065 1
-69 24.0037 2.7157 34.9235 -1.61797 2.26794 -1.15528 0 8.89219 0 2065 1
-70 29.7645 2.7157 38.2495 -1.456 -1.44571 4.77482 0 8.89219 0 2065 1
-71 33.6051 8.14711 38.2495 -0.00212799 -4.55658 -0.117157 0 8.89219 0 2065 1
-72 27.8442 8.14711 34.9235 -0.2625 -1.69097 3.09303 0 8.89219 0 2065 1
-73 35.5254 2.7157 1.66302 -0.652902 -0.871674 2.94683 0 8.89219 0 2065 1
-74 41.2863 2.7157 4.98907 0.642696 -3.65797 -4.86979 0 8.89219 0 2065 1
-75 45.1269 8.14711 4.98907 2.28326 0.614015 -2.1269 0 8.89219 0 2065 1
-76 39.366 8.14711 1.66302 1.46615 -3.29371 1.86545 0 8.89219 0 2065 1
-77 35.5254 2.7157 8.31511 -1.62278 1.45707 1.14104 0 8.89219 0 2065 1
-78 41.2863 2.7157 11.6412 -0.823082 -0.695841 -1.36405 0 8.89219 0 2065 1
-79 45.1269 8.14711 11.6412 0.31376 2.60122 1.63175 0 8.89219 0 2065 1
-80 39.366 8.14711 8.31511 0.863411 -3.51654 -3.08103 0 8.89219 0 2065 1
-81 35.5254 2.7157 14.9672 2.04023 -0.123189 1.4806 0 8.89219 0 2065 1
-82 41.2863 2.7157 18.2932 5.20236 -1.33339 2.96916 0 8.89219 0 2065 1
-83 45.1269 8.14711 18.2932 0.220594 0.260201 5.45932 0 8.89219 0 2065 1
-84 39.366 8.14711 14.9672 -2.53808 1.60973 0.0476391 0 8.89219 0 2065 1
-85 35.5254 2.7157 21.6193 0.957522 -2.82262 -1.95505 0 8.89219 0 2065 1
-86 41.2863 2.7157 24.9453 -0.829504 -0.379529 -1.8996 0 8.89219 0 2065 1
-87 45.1269 8.14711 24.9453 -5.39488 0.369541 4.58539 0 8.89219 0 2065 1
-88 39.366 8.14711 21.6193 3.94507 5.25613 0.0357479 0 8.89219 0 2065 1
-89 35.5254 2.7157 28.2714 1.99754 3.26308 2.5664 0 8.89219 0 2065 1
-90 41.2863 2.7157 31.5974 1.18242 -1.46945 -2.65486 0 8.89219 0 2065 1
-91 45.1269 8.14711 31.5974 -2.41126 -1.69153 -2.71358 0 8.89219 0 2065 1
-92 39.366 8.14711 28.2714 1.45001 -3.6014 1.76097 0 8.89219 0 2065 1
-93 35.5254 2.7157 34.9235 -1.97428 -0.313454 0.125901 0 8.89219 0 2065 1
-94 41.2863 2.7157 38.2495 -1.10695 -5.43533 -1.16741 0 8.89219 0 2065 1
-95 45.1269 8.14711 38.2495 0.476038 4.4151 -7.72064 0 8.89219 0 2065 1
-96 39.366 8.14711 34.9235 3.33926 -4.54447 2.18489 0 8.89219 0 2065 1
-97 47.0472 2.7157 1.66302 2.50186 -0.164257 1.52275 0 8.89219 0 2065 1
-98 52.8081 2.7157 4.98907 1.27824 0.275847 8.17031 0 8.89219 0 2065 1
-99 56.6486 8.14711 4.98907 -0.975745 1.57336 -4.18822 0 8.89219 0 2065 1
-100 50.8878 8.14711 1.66302 -0.666124 -3.88678 0.282068 0 8.89219 0 2065 1
-101 47.0472 2.7157 8.31511 -2.07314 -0.670256 2.01992 0 8.89219 0 2065 1
-102 52.8081 2.7157 11.6412 4.00164 3.79454 0.615165 0 8.89219 0 2065 1
-103 56.6486 8.14711 11.6412 -3.66784 -3.2525 -0.720378 0 8.89219 0 2065 1
-104 50.8878 8.14711 8.31511 4.71369 -4.48236 2.27499 0 8.89219 0 2065 1
-105 47.0472 2.7157 14.9672 2.853 -2.50022 -1.63794 0 8.89219 0 2065 1
-106 52.8081 2.7157 18.2932 0.571249 3.41125 -0.703919 0 8.89219 0 2065 1
-107 56.6486 8.14711 18.2932 -2.45108 -2.0323 -3.17619 0 8.89219 0 2065 1
-108 50.8878 8.14711 14.9672 -0.794409 -0.88283 -6.62324 0 8.89219 0 2065 1
-109 47.0472 2.7157 21.6193 1.3059 -3.30095 3.18179 0 8.89219 0 2065 1
-110 52.8081 2.7157 24.9453 3.16052 2.1729 4.07717 0 8.89219 0 2065 1
-111 56.6486 8.14711 24.9453 1.06274 2.93605 1.68352 0 8.89219 0 2065 1
-112 50.8878 8.14711 21.6193 -0.035634 2.00805 0.262885 0 8.89219 0 2065 1
-113 47.0472 2.7157 28.2714 2.40736 0.361431 -5.87593 0 8.89219 0 2065 1
-114 52.8081 2.7157 31.5974 0.8735 -7.86718 -2.44201 0 8.89219 0 2065 1
-115 56.6486 8.14711 31.5974 -1.61925 -2.83954 1.44678 0 8.89219 0 2065 1
-116 50.8878 8.14711 28.2714 0.790302 0.258137 4.28578 0 8.89219 0 2065 1
-117 47.0472 2.7157 34.9235 3.96425 1.21981 0.737944 0 8.89219 0 2065 1
-118 52.8081 2.7157 38.2495 -1.34002 -1.34239 5.40251 0 8.89219 0 2065 1
-119 56.6486 8.14711 38.2495 0.465228 3.77637 1.01565 0 8.89219 0 2065 1
-120 50.8878 8.14711 34.9235 -0.679521 1.75305 3.41064 0 8.89219 0 2065 1
-121 58.5689 2.7157 1.66302 -0.71544 2.23307 -2.52707 0 8.89219 0 2065 1
-122 64.3298 2.7157 4.98907 -7.49823 2.39243 0.497663 0 8.89219 0 2065 1
-123 68.1704 8.14711 4.98907 -0.0799562 5.90701 -0.359954 0 8.89219 0 2065 1
-124 62.4095 8.14711 1.66302 1.13138 0.976681 4.76721 0 8.89219 0 2065 1
-125 58.5689 2.7157 8.31511 1.20383 -5.78224 3.82179 0 8.89219 0 2065 1
-126 64.3298 2.7157 11.6412 -0.513089 -4.07137 0.994496 0 8.89219 0 2065 1
-127 68.1704 8.14711 11.6412 -1.64502 -6.33253 -5.05444 0 8.89219 0 2065 1
-128 62.4095 8.14711 8.31511 -1.95919 -1.84582 -0.293444 0 8.89219 0 2065 1
-129 58.5689 2.7157 14.9672 -2.4487 3.07986 -3.00199 0 8.89219 0 2065 1
-130 64.3298 2.7157 18.2932 -1.57462 -3.49293 -5.26022 0 8.89219 0 2065 1
-131 68.1704 8.14711 18.2932 -2.47948 1.2229 0.942338 0 8.89219 0 2065 1
-132 62.4095 8.14711 14.9672 -2.05171 -0.781624 3.48652 0 8.89219 0 2065 1
-133 58.5689 2.7157 21.6193 1.84129 5.32543 -1.2047 0 8.89219 0 2065 1
-134 64.3298 2.7157 24.9453 0.420945 1.45898 5.89674 0 8.89219 0 2065 1
-135 68.1704 8.14711 24.9453 -1.97382 2.52492 0.160194 0 8.89219 0 2065 1
-136 62.4095 8.14711 21.6193 -1.72677 1.43227 -0.929012 0 8.89219 0 2065 1
-137 58.5689 2.7157 28.2714 2.26498 -0.550095 -0.376418 0 8.89219 0 2065 1
-138 64.3298 2.7157 31.5974 1.67231 1.60163 1.09453 0 8.89219 0 2065 1
-139 68.1704 8.14711 31.5974 -2.45283 0.0639718 -3.76839 0 8.89219 0 2065 1
-140 62.4095 8.14711 28.2714 -0.66527 1.87282 -0.612527 0 8.89219 0 2065 1
-141 58.5689 2.7157 34.9235 1.31599 -3.76027 0.577846 0 8.89219 0 2065 1
-142 64.3298 2.7157 38.2495 2.73022 -0.237295 -0.234093 0 8.89219 0 2065 1
-143 68.1704 8.14711 38.2495 -3.45604 -1.29642 -4.5469 0 8.89219 0 2065 1
-144 62.4095 8.14711 34.9235 2.6225 0.645513 3.74538 0 8.89219 0 2065 1
-145 0.960146 13.5785 1.66302 7.12218 1.83641 -0.397887 0 8.89219 0 2065 1
-146 6.72103 13.5785 4.98907 -5.66519 -2.99493 -5.03675 0 8.89219 0 2065 1
-147 10.5616 19.0099 4.98907 0.37418 -0.542046 0.577673 0 8.89219 0 2065 1
-148 4.80073 19.0099 1.66302 2.73442 2.5441 8.43692 0 8.89219 0 2065 1
-149 0.960146 13.5785 8.31511 -1.26597 -0.888905 -1.50689 0 8.89219 0 2065 1
-150 6.72103 13.5785 11.6412 -2.96081 -2.50622 1.51377 0 8.89219 0 2065 1
-151 10.5616 19.0099 11.6412 2.0313 -0.47723 3.17341 0 8.89219 0 2065 1
-152 4.80073 19.0099 8.31511 -0.534446 -0.713223 1.3105 0 8.89219 0 2065 1
-153 0.960146 13.5785 14.9672 -3.52052 2.0084 2.33294 0 8.89219 0 2065 1
-154 6.72103 13.5785 18.2932 -1.15974 -4.01694 -3.15484 0 8.89219 0 2065 1
-155 10.5616 19.0099 18.2932 -4.78649 0.780092 -1.97693 0 8.89219 0 2065 1
-156 4.80073 19.0099 14.9672 -1.27216 -1.9268 3.12458 0 8.89219 0 2065 1
-157 0.960146 13.5785 21.6193 1.92225 -0.662052 0.958743 0 8.89219 0 2065 1
-158 6.72103 13.5785 24.9453 0.99984 1.39782 2.72448 0 8.89219 0 2065 1
-159 10.5616 19.0099 24.9453 0.529944 1.0547 -0.220315 0 8.89219 0 2065 1
-160 4.80073 19.0099 21.6193 0.693567 -0.617377 -1.39551 0 8.89219 0 2065 1
-161 0.960146 13.5785 28.2714 1.09379 4.27662 1.40555 0 8.89219 0 2065 1
-162 6.72103 13.5785 31.5974 -1.2535 -1.26142 3.73496 0 8.89219 0 2065 1
-163 10.5616 19.0099 31.5974 0.498039 -2.47885 0.139405 0 8.89219 0 2065 1
-164 4.80073 19.0099 28.2714 -4.1631 -4.46134 4.49189 0 8.89219 0 2065 1
-165 0.960146 13.5785 34.9235 4.91835 -7.30873 -0.372896 0 8.89219 0 2065 1
-166 6.72103 13.5785 38.2495 -4.69931 -0.886539 -2.56683 0 8.89219 0 2065 1
-167 10.5616 19.0099 38.2495 3.15122 -0.0169004 0.670813 0 8.89219 0 2065 1
-168 4.80073 19.0099 34.9235 1.45904 -4.92051 2.94336 0 8.89219 0 2065 1
-169 12.4819 13.5785 1.66302 1.49102 1.08064 -2.41014 0 8.89219 0 2065 1
-170 18.2428 13.5785 4.98907 1.88946 -6.01885 -2.06502 0 8.89219 0 2065 1
-171 22.0834 19.0099 4.98907 5.31507 0.397826 0.97581 0 8.89219 0 2065 1
-172 16.3225 19.0099 1.66302 -3.34225 -1.40881 3.40307 0 8.89219 0 2065 1
-173 12.4819 13.5785 8.31511 1.96886 0.828218 -2.12577 0 8.89219 0 2065 1
-174 18.2428 13.5785 11.6412 3.0914 3.18306 -1.77272 0 8.89219 0 2065 1
-175 22.0834 19.0099 11.6412 3.28564 0.835182 2.23238 0 8.89219 0 2065 1
-176 16.3225 19.0099 8.31511 1.69377 -4.06408 0.188088 0 8.89219 0 2065 1
-177 12.4819 13.5785 14.9672 -0.817349 -5.19946 3.16993 0 8.89219 0 2065 1
-178 18.2428 13.5785 18.2932 3.00735 -2.98167 4.31693 0 8.89219 0 2065 1
-179 22.0834 19.0099 18.2932 1.53008 2.82786 1.56242 0 8.89219 0 2065 1
-180 16.3225 19.0099 14.9672 0.597698 -3.42352 0.13387 0 8.89219 0 2065 1
-181 12.4819 13.5785 21.6193 2.5855 -3.7785 3.66779 0 8.89219 0 2065 1
-182 18.2428 13.5785 24.9453 -0.276754 -0.401909 2.97152 0 8.89219 0 2065 1
-183 22.0834 19.0099 24.9453 1.53608 -3.56752 2.68621 0 8.89219 0 2065 1
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-186 18.2428 13.5785 31.5974 -1.30526 -1.23295 -2.2967 0 8.89219 0 2065 1
-187 22.0834 19.0099 31.5974 0.265209 1.66487 2.54506 0 8.89219 0 2065 1
-188 16.3225 19.0099 28.2714 -2.14794 -1.79828 3.93507 0 8.89219 0 2065 1
-189 12.4819 13.5785 34.9235 -1.43974 4.01367 1.73598 0 8.89219 0 2065 1
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-192 16.3225 19.0099 34.9235 -2.62458 2.28723 -1.74383 0 8.89219 0 2065 1
-193 24.0037 13.5785 1.66302 0.939201 -1.76661 0.458499 0 8.89219 0 2065 1
-194 29.7645 13.5785 4.98907 -0.0595151 -0.583306 -3.04143 0 8.89219 0 2065 1
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-196 27.8442 19.0099 1.66302 3.47943 -2.28892 0.500468 0 8.89219 0 2065 1
-197 24.0037 13.5785 8.31511 3.18428 5.80289 2.82477 0 8.89219 0 2065 1
-198 29.7645 13.5785 11.6412 0.266024 1.0363 2.94383 0 8.89219 0 2065 1
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-200 27.8442 19.0099 8.31511 -0.950247 2.66893 -2.02405 0 8.89219 0 2065 1
-201 24.0037 13.5785 14.9672 3.26011 -3.18625 -3.98247 0 8.89219 0 2065 1
-202 29.7645 13.5785 18.2932 -5.11003 -2.021 1.54789 0 8.89219 0 2065 1
-203 33.6051 19.0099 18.2932 -5.15607 0.44794 -3.1891 0 8.89219 0 2065 1
-204 27.8442 19.0099 14.9672 1.38894 0.385012 -2.02585 0 8.89219 0 2065 1
-205 24.0037 13.5785 21.6193 -0.413383 2.14395 1.40216 0 8.89219 0 2065 1
-206 29.7645 13.5785 24.9453 1.84799 -2.88257 -4.22766 0 8.89219 0 2065 1
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-208 27.8442 19.0099 21.6193 3.97883 0.811313 -0.848306 0 8.89219 0 2065 1
-209 24.0037 13.5785 28.2714 -2.63456 1.78642 -4.9956 0 8.89219 0 2065 1
-210 29.7645 13.5785 31.5974 -1.1261 -2.98496 -5.0803 0 8.89219 0 2065 1
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-212 27.8442 19.0099 28.2714 -4.12692 3.34038 4.32627 0 8.89219 0 2065 1
-213 24.0037 13.5785 34.9235 4.88836 3.71644 -2.53962 0 8.89219 0 2065 1
-214 29.7645 13.5785 38.2495 0.828391 -0.673809 -1.52892 0 8.89219 0 2065 1
-215 33.6051 19.0099 38.2495 -4.76491 2.20299 4.74923 0 8.89219 0 2065 1
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-218 41.2863 13.5785 4.98907 0.282408 -0.358184 0.974823 0 8.89219 0 2065 1
-219 45.1269 19.0099 4.98907 -2.52386 1.9955 -0.38237 0 8.89219 0 2065 1
-220 39.366 19.0099 1.66302 -1.20126 2.7288 -4.07749 0 8.89219 0 2065 1
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-430 64.3298 24.4413 38.2495 1.90755 0.191728 1.56752 0 8.89219 0 2065 1
-431 68.1704 29.8727 38.2495 2.65531 -0.261467 1.79032 0 8.89219 0 2065 1
-432 62.4095 29.8727 34.9235 0.883648 3.52204 -4.16541 0 8.89219 0 2065 1
-433 0.960146 35.3042 1.66302 3.01238 -3.36978 4.04185 0 8.89219 0 2065 1
-434 6.72103 35.3042 4.98907 1.49459 2.02809 -0.81009 0 8.89219 0 2065 1
-435 10.5616 40.7356 4.98907 1.16838 -3.25925 2.28005 0 8.89219 0 2065 1
-436 4.80073 40.7356 1.66302 0.74725 2.17891 -3.03771 0 8.89219 0 2065 1
-437 0.960146 35.3042 8.31511 0.413454 -4.98926 -0.256696 0 8.89219 0 2065 1
-438 6.72103 35.3042 11.6412 -1.26412 -1.65883 0.3766 0 8.89219 0 2065 1
-439 10.5616 40.7356 11.6412 -1.81952 -1.78792 1.2317 0 8.89219 0 2065 1
-440 4.80073 40.7356 8.31511 -0.344856 3.75099 1.68187 0 8.89219 0 2065 1
-441 0.960146 35.3042 14.9672 1.37208 0.738704 -5.802 0 8.89219 0 2065 1
-442 6.72103 35.3042 18.2932 -3.70154 -1.17558 -1.97645 0 8.89219 0 2065 1
-443 10.5616 40.7356 18.2932 -0.381028 -1.72173 -3.30824 0 8.89219 0 2065 1
-444 4.80073 40.7356 14.9672 0.840676 -8.4719 -0.832276 0 8.89219 0 2065 1
-445 0.960146 35.3042 21.6193 -0.522329 -5.90824 -0.419136 0 8.89219 0 2065 1
-446 6.72103 35.3042 24.9453 -3.97679 1.7007 -2.35694 0 8.89219 0 2065 1
-447 10.5616 40.7356 24.9453 -2.77598 -2.68795 -2.46701 0 8.89219 0 2065 1
-448 4.80073 40.7356 21.6193 4.79217 2.26351 2.16663 0 8.89219 0 2065 1
-449 0.960146 35.3042 28.2714 1.01581 1.6149 1.4121 0 8.89219 0 2065 1
-450 6.72103 35.3042 31.5974 -4.4866 2.02341 -1.7295 0 8.89219 0 2065 1
-451 10.5616 40.7356 31.5974 -2.17948 -2.10257 1.05911 0 8.89219 0 2065 1
-452 4.80073 40.7356 28.2714 -3.43703 4.14041 -3.41307 0 8.89219 0 2065 1
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-454 6.72103 35.3042 38.2495 0.499658 1.25766 1.37928 0 8.89219 0 2065 1
-455 10.5616 40.7356 38.2495 3.1662 -0.937073 1.40221 0 8.89219 0 2065 1
-456 4.80073 40.7356 34.9235 -2.58737 3.60036 1.08948 0 8.89219 0 2065 1
-457 12.4819 35.3042 1.66302 -2.07691 3.36324 0.104406 0 8.89219 0 2065 1
-458 18.2428 35.3042 4.98907 -3.34439 3.52039 -1.55368 0 8.89219 0 2065 1
-459 22.0834 40.7356 4.98907 -3.28915 1.21153 -2.10988 0 8.89219 0 2065 1
-460 16.3225 40.7356 1.66302 -0.933789 3.4097 -3.13362 0 8.89219 0 2065 1
-461 12.4819 35.3042 8.31511 3.19337 -3.5124 5.16117 0 8.89219 0 2065 1
-462 18.2428 35.3042 11.6412 -1.87571 3.79343 5.65322 0 8.89219 0 2065 1
-463 22.0834 40.7356 11.6412 -0.0463059 -1.1249 1.13759 0 8.89219 0 2065 1
-464 16.3225 40.7356 8.31511 -2.58446 -5.70234 1.96487 0 8.89219 0 2065 1
-465 12.4819 35.3042 14.9672 1.98984 -1.76609 1.60945 0 8.89219 0 2065 1
-466 18.2428 35.3042 18.2932 3.21381 1.20835 -0.629861 0 8.89219 0 2065 1
-467 22.0834 40.7356 18.2932 -0.558027 -3.96167 0.112034 0 8.89219 0 2065 1
-468 16.3225 40.7356 14.9672 -5.1657 0.376213 -2.62533 0 8.89219 0 2065 1
-469 12.4819 35.3042 21.6193 0.154131 -0.372047 -3.97531 0 8.89219 0 2065 1
-470 18.2428 35.3042 24.9453 2.58062 -3.9257 2.54825 0 8.89219 0 2065 1
-471 22.0834 40.7356 24.9453 4.56987 -3.01639 -1.23502 0 8.89219 0 2065 1
-472 16.3225 40.7356 21.6193 -2.87356 -3.17139 3.09358 0 8.89219 0 2065 1
-473 12.4819 35.3042 28.2714 1.72683 -1.50128 -1.07212 0 8.89219 0 2065 1
-474 18.2428 35.3042 31.5974 -6.92274 1.89168 -0.582625 0 8.89219 0 2065 1
-475 22.0834 40.7356 31.5974 -1.18387 0.312629 -2.93236 0 8.89219 0 2065 1
-476 16.3225 40.7356 28.2714 0.109709 -1.2709 7.27129 0 8.89219 0 2065 1
-477 12.4819 35.3042 34.9235 -2.93039 3.22824 -1.48281 0 8.89219 0 2065 1
-478 18.2428 35.3042 38.2495 3.38279 -4.89464 -4.02809 0 8.89219 0 2065 1
-479 22.0834 40.7356 38.2495 -4.68505 2.49401 -1.65262 0 8.89219 0 2065 1
-480 16.3225 40.7356 34.9235 -1.59768 -1.14745 2.24914 0 8.89219 0 2065 1
-481 24.0037 35.3042 1.66302 2.27856 -2.52444 3.49267 0 8.89219 0 2065 1
-482 29.7645 35.3042 4.98907 -0.0791767 0.888117 0.354561 0 8.89219 0 2065 1
-483 33.6051 40.7356 4.98907 -0.234907 2.73985 3.49403 0 8.89219 0 2065 1
-484 27.8442 40.7356 1.66302 -0.205413 -1.75325 -1.04669 0 8.89219 0 2065 1
-485 24.0037 35.3042 8.31511 2.42206 -0.22144 -0.874879 0 8.89219 0 2065 1
-486 29.7645 35.3042 11.6412 1.75402 1.1149 0.809081 0 8.89219 0 2065 1
-487 33.6051 40.7356 11.6412 -0.84329 3.60663 0.270875 0 8.89219 0 2065 1
-488 27.8442 40.7356 8.31511 -0.776351 -2.015 5.5869 0 8.89219 0 2065 1
-489 24.0037 35.3042 14.9672 -2.37984 4.07276 -0.0187876 0 8.89219 0 2065 1
-490 29.7645 35.3042 18.2932 -3.73377 1.32964 -0.998843 0 8.89219 0 2065 1
-491 33.6051 40.7356 18.2932 -2.94136 2.37843 1.11015 0 8.89219 0 2065 1
-492 27.8442 40.7356 14.9672 -3.49711 5.91428 -1.42226 0 8.89219 0 2065 1
-493 24.0037 35.3042 21.6193 0.0235562 -3.55444 -0.769999 0 8.89219 0 2065 1
-494 29.7645 35.3042 24.9453 1.70278 -6.51227 -0.67312 0 8.89219 0 2065 1
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-496 27.8442 40.7356 21.6193 2.838 -1.7416 0.133303 0 8.89219 0 2065 1
-497 24.0037 35.3042 28.2714 3.16958 -0.837389 2.98 0 8.89219 0 2065 1
-498 29.7645 35.3042 31.5974 -3.00574 3.7642 1.97552 0 8.89219 0 2065 1
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-500 27.8442 40.7356 28.2714 -4.35416 3.3414 -0.231936 0 8.89219 0 2065 1
-501 24.0037 35.3042 34.9235 0.622722 -3.05065 -0.526834 0 8.89219 0 2065 1
-502 29.7645 35.3042 38.2495 -3.69737 5.48725 2.64814 0 8.89219 0 2065 1
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-504 27.8442 40.7356 34.9235 0.911 1.20775 -0.542528 0 8.89219 0 2065 1
-505 35.5254 35.3042 1.66302 1.5634 3.45188 2.65826 0 8.89219 0 2065 1
-506 41.2863 35.3042 4.98907 1.92648 1.15788 2.74408 0 8.89219 0 2065 1
-507 45.1269 40.7356 4.98907 -0.0334926 3.46204 2.57357 0 8.89219 0 2065 1
-508 39.366 40.7356 1.66302 2.24398 11.3835 0.703636 0 8.89219 0 2065 1
-509 35.5254 35.3042 8.31511 3.82256 -0.0552572 -2.99066 0 8.89219 0 2065 1
-510 41.2863 35.3042 11.6412 0.198218 -0.946528 -1.67696 0 8.89219 0 2065 1
-511 45.1269 40.7356 11.6412 -0.084064 1.16454 -4.63565 0 8.89219 0 2065 1
-512 39.366 40.7356 8.31511 -0.0913782 -2.68818 -4.06912 0 8.89219 0 2065 1
-513 35.5254 35.3042 14.9672 2.76782 3.4404 -2.8943 0 8.89219 0 2065 1
-514 41.2863 35.3042 18.2932 -0.958132 -2.30054 0.843418 0 8.89219 0 2065 1
-515 45.1269 40.7356 18.2932 1.25496 -0.841226 0.244783 0 8.89219 0 2065 1
-516 39.366 40.7356 14.9672 3.60451 1.12499 -1.24346 0 8.89219 0 2065 1
-517 35.5254 35.3042 21.6193 1.56571 -1.67002 2.75391 0 8.89219 0 2065 1
-518 41.2863 35.3042 24.9453 0.684894 -2.29054 1.06362 0 8.89219 0 2065 1
-519 45.1269 40.7356 24.9453 2.89445 1.27727 -4.16876 0 8.89219 0 2065 1
-520 39.366 40.7356 21.6193 -1.90445 -1.31429 1.4792 0 8.89219 0 2065 1
-521 35.5254 35.3042 28.2714 0.419016 1.28003 1.2709 0 8.89219 0 2065 1
-522 41.2863 35.3042 31.5974 1.97067 -0.676433 4.11989 0 8.89219 0 2065 1
-523 45.1269 40.7356 31.5974 2.19885 -2.67936 -2.77524 0 8.89219 0 2065 1
-524 39.366 40.7356 28.2714 -1.32295 -1.21054 3.63807 0 8.89219 0 2065 1
-525 35.5254 35.3042 34.9235 1.88499 1.95988 -2.97405 0 8.89219 0 2065 1
-526 41.2863 35.3042 38.2495 -2.17521 -3.12426 1.49141 0 8.89219 0 2065 1
-527 45.1269 40.7356 38.2495 2.03271 -0.0324381 3.68568 0 8.89219 0 2065 1
-528 39.366 40.7356 34.9235 4.12322 -1.98497 5.39639 0 8.89219 0 2065 1
-529 47.0472 35.3042 1.66302 2.06457 2.60897 -2.2871 0 8.89219 0 2065 1
-530 52.8081 35.3042 4.98907 -2.30523 2.57774 -2.20976 0 8.89219 0 2065 1
-531 56.6486 40.7356 4.98907 2.55212 3.0117 -3.79848 0 8.89219 0 2065 1
-532 50.8878 40.7356 1.66302 3.56463 -1.42064 -1.66697 0 8.89219 0 2065 1
-533 47.0472 35.3042 8.31511 -2.20921 -4.34284 2.88255 0 8.89219 0 2065 1
-534 52.8081 35.3042 11.6412 0.077811 2.32954 -1.3554 0 8.89219 0 2065 1
-535 56.6486 40.7356 11.6412 -5.83138 6.02477 2.35022 0 8.89219 0 2065 1
-536 50.8878 40.7356 8.31511 2.04255 2.37568 -2.9206 0 8.89219 0 2065 1
-537 47.0472 35.3042 14.9672 1.11983 -4.01481 -0.206635 0 8.89219 0 2065 1
-538 52.8081 35.3042 18.2932 -0.932045 -0.877674 -0.925307 0 8.89219 0 2065 1
-539 56.6486 40.7356 18.2932 -2.86649 2.94392 0.531182 0 8.89219 0 2065 1
-540 50.8878 40.7356 14.9672 1.58989 0.806567 3.20783 0 8.89219 0 2065 1
-541 47.0472 35.3042 21.6193 6.26273 3.88382 -6.00706 0 8.89219 0 2065 1
-542 52.8081 35.3042 24.9453 1.41716 0.680093 2.67905 0 8.89219 0 2065 1
-543 56.6486 40.7356 24.9453 -1.04206 -2.60134 -2.72414 0 8.89219 0 2065 1
-544 50.8878 40.7356 21.6193 0.255629 -3.62442 -0.0576633 0 8.89219 0 2065 1
-545 47.0472 35.3042 28.2714 -2.22758 -0.717701 -0.478292 0 8.89219 0 2065 1
-546 52.8081 35.3042 31.5974 -1.13716 1.53344 -1.35515 0 8.89219 0 2065 1
-547 56.6486 40.7356 31.5974 -0.146401 1.26583 -0.0899997 0 8.89219 0 2065 1
-548 50.8878 40.7356 28.2714 0.264779 0.910532 3.82451 0 8.89219 0 2065 1
-549 47.0472 35.3042 34.9235 -5.85609 0.969859 2.07605 0 8.89219 0 2065 1
-550 52.8081 35.3042 38.2495 -1.63137 7.31968 2.27954 0 8.89219 0 2065 1
-551 56.6486 40.7356 38.2495 -4.34429 -0.719535 -1.1339 0 8.89219 0 2065 1
-552 50.8878 40.7356 34.9235 0.687938 -1.05567 -3.72239 0 8.89219 0 2065 1
-553 58.5689 35.3042 1.66302 -5.71414 3.1055 -0.38137 0 8.89219 0 2065 1
-554 64.3298 35.3042 4.98907 2.07169 -0.266632 -1.98913 0 8.89219 0 2065 1
-555 68.1704 40.7356 4.98907 0.289717 0.158674 5.53884 0 8.89219 0 2065 1
-556 62.4095 40.7356 1.66302 -2.37423 1.50425 -2.62374 0 8.89219 0 2065 1
-557 58.5689 35.3042 8.31511 -1.54757 -1.66098 -7.27316 0 8.89219 0 2065 1
-558 64.3298 35.3042 11.6412 3.86983 -0.337033 5.24749 0 8.89219 0 2065 1
-559 68.1704 40.7356 11.6412 -0.851236 3.15786 3.70203 0 8.89219 0 2065 1
-560 62.4095 40.7356 8.31511 -2.39465 -0.902533 1.44676 0 8.89219 0 2065 1
-561 58.5689 35.3042 14.9672 1.52976 -1.16986 -2.67427 0 8.89219 0 2065 1
-562 64.3298 35.3042 18.2932 -0.369777 2.01298 0.203178 0 8.89219 0 2065 1
-563 68.1704 40.7356 18.2932 0.332937 -2.14304 -2.5058 0 8.89219 0 2065 1
-564 62.4095 40.7356 14.9672 -3.07784 -4.1759 -5.99775 0 8.89219 0 2065 1
-565 58.5689 35.3042 21.6193 3.15508 -0.0540086 -1.88334 0 8.89219 0 2065 1
-566 64.3298 35.3042 24.9453 -2.08031 5.59469 4.11491 0 8.89219 0 2065 1
-567 68.1704 40.7356 24.9453 -3.25145 -0.194073 0.912587 0 8.89219 0 2065 1
-568 62.4095 40.7356 21.6193 -0.140188 3.98775 -3.55 0 8.89219 0 2065 1
-569 58.5689 35.3042 28.2714 -3.37846 -0.144667 -3.71924 0 8.89219 0 2065 1
-570 64.3298 35.3042 31.5974 0.31682 1.54282 4.80642 0 8.89219 0 2065 1
-571 68.1704 40.7356 31.5974 -3.3116 2.27169 -3.36609 0 8.89219 0 2065 1
-572 62.4095 40.7356 28.2714 -0.702636 -2.16927 -1.82828 0 8.89219 0 2065 1
-573 58.5689 35.3042 34.9235 1.93574 0.931102 -0.163166 0 8.89219 0 2065 1
-574 64.3298 35.3042 38.2495 -0.355648 2.22395 3.20373 0 8.89219 0 2065 1
-575 68.1704 40.7356 38.2495 2.69369 -3.68882 -0.0354237 0 8.89219 0 2065 1
-576 62.4095 40.7356 34.9235 3.5726 0.629486 -0.89323 0 8.89219 0 2065 1
-577 0.960146 46.167 1.66302 1.06864 -2.48478 -0.0252443 0 8.89219 0 2065 1
-578 6.72103 46.167 4.98907 -3.09616 3.2648 -3.69433 0 8.89219 0 2065 1
-579 10.5616 51.5984 4.98907 -1.04807 -0.881239 -4.73335 0 8.89219 0 2065 1
-580 4.80073 51.5984 1.66302 -0.682834 0.218229 -7.8745 0 8.89219 0 2065 1
-581 0.960146 46.167 8.31511 0.141782 -5.10268 0.559901 0 8.89219 0 2065 1
-582 6.72103 46.167 11.6412 1.48571 8.56532 -2.1744 0 8.89219 0 2065 1
-583 10.5616 51.5984 11.6412 -3.33914 -4.93344 1.56963 0 8.89219 0 2065 1
-584 4.80073 51.5984 8.31511 2.76196 -1.27434 0.983857 0 8.89219 0 2065 1
-585 0.960146 46.167 14.9672 -1.11701 -4.90301 2.84482 0 8.89219 0 2065 1
-586 6.72103 46.167 18.2932 2.73286 -0.783254 -1.29964 0 8.89219 0 2065 1
-587 10.5616 51.5984 18.2932 -3.08131 1.47496 -2.54605 0 8.89219 0 2065 1
-588 4.80073 51.5984 14.9672 6.1047 -2.03357 -2.19596 0 8.89219 0 2065 1
-589 0.960146 46.167 21.6193 5.75967 5.65047 1.08527 0 8.89219 0 2065 1
-590 6.72103 46.167 24.9453 2.68142 -1.25365 1.09426 0 8.89219 0 2065 1
-591 10.5616 51.5984 24.9453 -1.80429 7.01789 -0.741949 0 8.89219 0 2065 1
-592 4.80073 51.5984 21.6193 2.42252 2.48025 -2.68029 0 8.89219 0 2065 1
-593 0.960146 46.167 28.2714 2.34868 2.03991 1.26244 0 8.89219 0 2065 1
-594 6.72103 46.167 31.5974 -1.32905 -3.79909 1.21263 0 8.89219 0 2065 1
-595 10.5616 51.5984 31.5974 1.22748 4.07753 4.83712 0 8.89219 0 2065 1
-596 4.80073 51.5984 28.2714 -1.44285 3.09033 -2.15745 0 8.89219 0 2065 1
-597 0.960146 46.167 34.9235 -0.592165 0.41218 -3.15878 0 8.89219 0 2065 1
-598 6.72103 46.167 38.2495 0.346694 -4.89651 -3.08445 0 8.89219 0 2065 1
-599 10.5616 51.5984 38.2495 -4.21466 -0.867966 -2.17627 0 8.89219 0 2065 1
-600 4.80073 51.5984 34.9235 -5.42999 -4.86953 -1.06956 0 8.89219 0 2065 1
-601 12.4819 46.167 1.66302 1.66481 2.19067 -3.94666 0 8.89219 0 2065 1
-602 18.2428 46.167 4.98907 -0.471353 -2.02119 -4.35801 0 8.89219 0 2065 1
-603 22.0834 51.5984 4.98907 -4.16211 2.38159 1.50923 0 8.89219 0 2065 1
-604 16.3225 51.5984 1.66302 0.307308 -1.71966 -0.0153012 0 8.89219 0 2065 1
-605 12.4819 46.167 8.31511 2.34233 0.674303 -1.62567 0 8.89219 0 2065 1
-606 18.2428 46.167 11.6412 -0.509288 3.2675 0.408324 0 8.89219 0 2065 1
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-611 22.0834 51.5984 18.2932 -3.11909 4.73315 -0.302114 0 8.89219 0 2065 1
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-613 12.4819 46.167 21.6193 0.782275 -3.18777 1.38392 0 8.89219 0 2065 1
-614 18.2428 46.167 24.9453 -0.647011 -4.67225 8.29406 0 8.89219 0 2065 1
-615 22.0834 51.5984 24.9453 -0.0733342 -2.15827 -7.00055 0 8.89219 0 2065 1
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-617 12.4819 46.167 28.2714 -4.31777 0.988315 -1.47401 0 8.89219 0 2065 1
-618 18.2428 46.167 31.5974 -0.307714 2.58455 -6.18053 0 8.89219 0 2065 1
-619 22.0834 51.5984 31.5974 -3.75327 1.35712 3.20146 0 8.89219 0 2065 1
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-621 12.4819 46.167 34.9235 0.42412 1.80976 -0.422817 0 8.89219 0 2065 1
-622 18.2428 46.167 38.2495 1.83161 -0.0971975 5.28023 0 8.89219 0 2065 1
-623 22.0834 51.5984 38.2495 -0.959139 -1.28096 4.09203 0 8.89219 0 2065 1
-624 16.3225 51.5984 34.9235 1.09468 -0.271021 0.994698 0 8.89219 0 2065 1
-625 24.0037 46.167 1.66302 0.164448 -4.50093 0.288146 0 8.89219 0 2065 1
-626 29.7645 46.167 4.98907 -1.96101 4.74967 1.73763 0 8.89219 0 2065 1
-627 33.6051 51.5984 4.98907 1.75757 -1.08883 0.862027 0 8.89219 0 2065 1
-628 27.8442 51.5984 1.66302 -1.73546 -2.99636 -3.0571 0 8.89219 0 2065 1
-629 24.0037 46.167 8.31511 1.37927 0.289633 1.54402 0 8.89219 0 2065 1
-630 29.7645 46.167 11.6412 -2.72305 -0.682552 -4.45941 0 8.89219 0 2065 1
-631 33.6051 51.5984 11.6412 -5.29763 -2.57012 2.37807 0 8.89219 0 2065 1
-632 27.8442 51.5984 8.31511 -4.04191 -1.91777 5.49996 0 8.89219 0 2065 1
-633 24.0037 46.167 14.9672 1.48865 1.40542 1.33492 0 8.89219 0 2065 1
-634 29.7645 46.167 18.2932 3.65892 4.55936 1.84 0 8.89219 0 2065 1
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-636 27.8442 51.5984 14.9672 -0.170628 1.37387 -0.985926 0 8.89219 0 2065 1
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-731 10.5616 62.4612 18.2932 0.806222 2.56386 -2.95043 0 8.89219 0 2065 1
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-733 0.960146 57.0298 21.6193 5.14534 -1.94734 1.47316 0 8.89219 0 2065 1
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-738 6.72103 57.0298 31.5974 -1.77032 -6.33538 -0.395822 0 8.89219 0 2065 1
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-842 64.3298 57.0298 4.98907 -0.302127 1.55503 -0.534186 0 8.89219 0 2065 1
-843 68.1704 62.4612 4.98907 -2.83156 2.79755 1.03172 0 8.89219 0 2065 1
-844 62.4095 62.4612 1.66302 -2.2532 4.15295 2.57293 0 8.89219 0 2065 1
-845 58.5689 57.0298 8.31511 -2.53578 -6.4109 -5.77761 0 8.89219 0 2065 1
-846 64.3298 57.0298 11.6412 -6.03624 -0.384352 -2.54708 0 8.89219 0 2065 1
-847 68.1704 62.4612 11.6412 -1.35561 3.48171 3.24307 0 8.89219 0 2065 1
-848 62.4095 62.4612 8.31511 1.39038 -2.24312 1.85525 0 8.89219 0 2065 1
-849 58.5689 57.0298 14.9672 4.27281 1.11387 -5.14519 0 8.89219 0 2065 1
-850 64.3298 57.0298 18.2932 0.597275 0.170666 -2.7142 0 8.89219 0 2065 1
-851 68.1704 62.4612 18.2932 3.23119 2.18698 2.77835 0 8.89219 0 2065 1
-852 62.4095 62.4612 14.9672 -5.2077 -1.3823 0.31877 0 8.89219 0 2065 1
-853 58.5689 57.0298 21.6193 3.14692 1.12712 -1.91853 0 8.89219 0 2065 1
-854 64.3298 57.0298 24.9453 -1.12762 -1.60487 -1.95968 0 8.89219 0 2065 1
-855 68.1704 62.4612 24.9453 -0.864948 2.08374 1.23827 0 8.89219 0 2065 1
-856 62.4095 62.4612 21.6193 3.03194 -0.608297 -0.868248 0 8.89219 0 2065 1
-857 58.5689 57.0298 28.2714 -3.38593 1.35879 -0.311196 0 8.89219 0 2065 1
-858 64.3298 57.0298 31.5974 1.52156 -1.26999 -2.29808 0 8.89219 0 2065 1
-859 68.1704 62.4612 31.5974 -2.91759 0.460755 -1.77074 0 8.89219 0 2065 1
-860 62.4095 62.4612 28.2714 -2.02549 1.61157 1.72283 0 8.89219 0 2065 1
-861 58.5689 57.0298 34.9235 1.73054 -1.5902 3.01927 0 8.89219 0 2065 1
-862 64.3298 57.0298 38.2495 2.15721 -1.60528 6.71965 0 8.89219 0 2065 1
-863 68.1704 62.4612 38.2495 -3.28553 2.51582 -2.94464 0 8.89219 0 2065 1
-864 62.4095 62.4612 34.9235 1.24724 -0.667725 0.692421 0 8.89219 0 2065 1
-ITEM: TIMESTEP
-1
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.960264 2.71904 1.66171 0.117185 3.33774 -1.30887 0.00345185 8.88458 2.20877e-21 2064.32 0.999462
-2 6.72092 2.71492 4.98641 -0.104823 -0.779804 -2.65585 0.0051692 8.90094 2.35622e-21 2068.16 0.999452
-3 10.559 8.14645 4.99041 -2.63775 -0.667551 1.34335 0.00399114 8.89039 2.26334e-21 2065.67 0.999459
-4 4.80356 8.14683 1.66456 2.83082 -0.280542 1.53993 -0.00389374 8.89683 2.25745e-21 2065.36 0.99946
-5 0.962532 2.71399 8.31432 2.38522 -1.7166 -0.788937 -0.00164341 8.89241 2.25505e-21 2064.9 0.999461
-6 6.71948 2.71172 11.6394 -1.54297 -3.98846 -1.72687 0.00248251 8.89433 2.27986e-21 2066.19 0.999457
-7 10.5591 8.14694 11.6417 -2.56104 -0.175094 0.526288 0.000648996 8.89914 2.29684e-21 2066.82 0.999455
-8 4.80164 8.1487 8.31641 0.910704 1.58298 1.29758 -0.00162944 8.88867 2.1848e-21 2064.11 0.999463
-9 0.954639 2.71705 14.9636 -5.50763 1.34359 -3.57144 -0.000508218 8.9038 2.37163e-21 2067.56 0.999453
-10 6.71977 2.71587 18.2958 -1.25781 0.165453 2.53984 0.00114193 8.89253 2.25432e-21 2065.52 0.999459
-11 10.5538 8.1446 18.2912 -7.8166 -2.51078 -2.09346 -0.00217716 8.89968 2.29249e-21 2066.33 0.999457
-12 4.80107 8.14562 14.9687 0.337101 -1.48869 1.5214 -0.00142559 8.88154 2.12821e-21 2062.64 0.999467
-13 0.962358 2.71475 21.6214 2.2118 -0.954229 2.15267 -0.00171087 8.89092 2.2707e-21 2064.57 0.999462
-14 6.71658 2.71495 24.9449 -4.44682 -0.754654 -0.47872 0.00341162 8.88619 2.237e-21 2064.65 0.999462
-15 10.5639 8.15018 24.9414 2.31418 3.06972 -3.89874 -0.00269373 8.8967 2.29679e-21 2065.59 0.999459
-16 4.79876 8.14595 21.6176 -1.9759 -1.16478 -1.68026 -0.000201778 8.90267 2.37219e-21 2067.39 0.999454
-17 0.956883 2.71868 28.2688 -3.26338 2.97204 -2.55042 -0.00593197 8.90554 2.33337e-21 2066.78 0.999456
-18 6.72381 2.7218 31.5937 2.78916 6.09486 -3.70562 -0.00459971 8.89503 2.25513e-21 2064.83 0.999461
-19 10.5599 8.14656 31.5992 -1.72643 -0.55193 1.74871 -0.00801097 8.90364 2.31249e-21 2065.94 0.999458
-20 4.79566 8.14643 28.2759 -5.07327 -0.680363 4.50676 -0.00320861 8.9114 2.44828e-21 2068.61 0.99945
-21 0.961112 2.71301 34.9217 0.965663 -2.69907 -1.76758 0.00183315 8.89647 2.28616e-21 2066.5 0.999456
-22 6.7215 2.71933 38.2477 0.473073 3.62377 -1.85752 0.00300742 8.88921 2.25982e-21 2065.21 0.99946
-23 10.5642 8.14827 38.2521 2.6323 1.16175 2.62343 -0.00510211 8.8966 2.25918e-21 2065.06 0.99946
-24 4.80486 8.1504 34.9243 4.1297 3.28492 0.798837 0.00627688 8.90316 2.47615e-21 2068.87 0.99945
-25 12.4842 2.71522 1.66341 2.34397 -0.489233 0.389492 0.00329845 8.89092 2.28515e-21 2065.64 0.999459
-26 18.2454 2.71713 4.98647 2.5927 1.42168 -2.59361 -0.00210398 8.89357 2.24405e-21 2065.05 0.99946
-27 22.0812 8.14691 4.98758 -2.14852 -0.203716 -1.48355 -0.000566683 8.8959 2.28958e-21 2065.87 0.999458
-28 16.3206 8.14586 1.6612 -1.84555 -1.25273 -1.82554 0.011311 8.89658 2.40895e-21 2068.54 0.999451
-29 12.48 2.71631 8.31284 -1.91868 0.605151 -2.27558 -0.00617394 8.8917 2.15984e-21 2063.79 0.999464
-30 18.2439 2.71383 11.6468 1.11537 -1.87837 5.65213 -0.00470898 8.89788 2.18847e-21 2065.41 0.999459
-31 22.0774 8.14798 11.6411 -6.00394 0.8714 -0.093945 -0.0025279 8.87994 2.07769e-21 2062.06 0.999469
-32 16.3201 8.14821 8.31498 -2.34531 1.1013 -0.136736 -0.00304337 8.88634 2.15255e-21 2063.31 0.999465
-33 12.4808 2.71328 14.9618 -1.07915 -2.42754 -5.4216 0.00117076 8.89304 2.22908e-21 2065.63 0.999459
-34 18.244 2.71734 18.2942 1.23294 1.63439 0.90549 0.00423331 8.88955 2.22149e-21 2065.54 0.999459
-35 22.0887 8.14395 18.2925 5.38119 -3.16251 -0.751414 -0.000229657 8.86276 1.96168e-21 2058.9 0.999477
-36 16.3214 8.1552 14.9642 -1.08896 8.08688 -2.96629 -0.00377325 8.89542 2.21001e-21 2065.09 0.99946
-37 12.4801 2.71483 21.6226 -1.83908 -0.878778 3.33722 -0.00778795 8.89583 2.19717e-21 2064.32 0.999462
-38 18.2359 2.71724 24.9408 -6.88449 1.53721 -4.5392 0.00118168 8.89826 2.31438e-21 2066.74 0.999456
-39 22.0748 8.14499 24.9451 -8.56792 -2.12024 -0.274496 -0.00340956 8.88513 2.12525e-21 2062.98 0.999466
-40 16.3252 8.1504 21.6222 2.74126 3.28308 2.87676 0.000925827 8.89161 2.23244e-21 2065.28 0.99946
-41 12.4856 2.71377 28.2697 3.67246 -1.93319 -1.71587 7.19889e-05 8.88509 2.19502e-21 2063.71 0.999464
-42 18.2389 2.71575 31.5969 -3.9313 0.0505606 -0.487516 0.00131978 8.89361 2.28812e-21 2065.79 0.999458
-43 22.082 8.14502 31.5962 -1.35931 -2.08935 -1.25775 -0.00083507 8.88573 2.15964e-21 2063.65 0.999464
-44 16.3214 8.15034 28.2737 -1.04727 3.22591 2.31894 0.000668282 8.89831 2.30856e-21 2066.65 0.999456
-45 12.479 2.71654 34.923 -2.87055 0.837116 -0.489058 0.000933063 8.89968 2.32788e-21 2066.99 0.999455
-46 18.2427 2.71831 38.2504 -0.132174 2.60773 0.920431 0.00113659 8.90266 2.39773e-21 2067.67 0.999453
-47 22.0863 8.15145 38.2496 2.93228 4.33655 0.0997139 0.0017184 8.9014 2.35705e-21 2067.53 0.999453
-48 16.3213 8.14037 34.9275 -1.17864 -6.74753 4.0347 0.0024108 8.89119 2.26402e-21 2065.5 0.999459
-49 24.0023 2.71212 1.66705 -1.36146 -3.58473 4.02556 0.00155284 8.89812 2.33747e-21 2066.79 0.999456
-50 29.7623 2.7174 4.98988 -2.2722 1.69176 0.814131 0.00310548 8.89912 2.36597e-21 2067.34 0.999454
-51 33.6087 8.14283 4.98359 3.61322 -4.27865 -5.47331 -9.50782e-05 8.89297 2.24939e-21 2065.35 0.99946
-52 27.8419 8.14919 1.66341 -2.38622 2.07723 0.384846 0.00701567 8.89397 2.33682e-21 2067.07 0.999455
-53 24.0017 2.71955 8.31511 -1.92127 3.84794 -0.00142614 -0.000453241 8.88369 2.17087e-21 2063.3 0.999465
-54 29.7627 2.7143 11.6366 -1.80597 -1.40851 -4.52199 -0.0048589 8.89646 2.25407e-21 2065.08 0.99946
-55 33.607 8.1521 11.6392 1.92237 4.98435 -1.91802 0.00321522 8.87738 2.12425e-21 2062.74 0.999467
-56 27.8435 8.15214 8.32008 -0.787074 5.02545 4.96872 -0.00170251 8.91567 2.43162e-21 2069.83 0.999447
-57 24.0028 2.72128 14.9707 -0.825242 5.57857 3.4968 0.00849211 8.88344 2.21777e-21 2065.15 0.99946
-58 29.7667 2.71567 18.2905 2.12448 -0.0334709 -2.73935 0.0031585 8.90056 2.35229e-21 2067.65 0.999453
-59 33.6089 8.14753 18.2944 3.78421 0.414892 1.19093 0.000422747 8.89076 2.24006e-21 2064.99 0.999461
-60 27.8391 8.15015 14.9707 -5.18999 3.03604 3.51781 -0.00163616 8.90116 2.28613e-21 2066.76 0.999456
-61 24.0064 2.7119 21.6166 2.73094 -3.8067 -2.64851 0.00474548 8.89748 2.32988e-21 2067.34 0.999454
-62 29.7659 2.71536 24.9461 1.35128 -0.343082 0.741758 0.0067314 8.88535 2.27266e-21 2065.18 0.99946
-63 33.6013 8.14819 24.9457 -3.86373 1.0757 0.364135 -0.000565096 8.91585 2.45177e-21 2070.11 0.999446
-64 27.8483 8.14957 21.6182 4.05163 2.45421 -1.12261 0.00464946 8.88698 2.24452e-21 2065.09 0.99946
-65 24.0054 2.71646 28.2631 1.78625 0.752687 -8.24254 -0.00195844 8.89983 2.31254e-21 2066.41 0.999457
-66 29.7624 2.71611 31.5966 -2.13232 0.403732 -0.810473 -0.0027691 8.88963 2.17501e-21 2064.07 0.999463
-67 33.6057 8.14678 31.5932 0.530187 -0.328767 -4.1886 -0.0006376 8.87322 2.03083e-21 2061.04 0.999472
-68 27.8402 8.15199 28.2757 -3.99783 4.87766 4.32244 -0.00177473 8.90003 2.27922e-21 2066.49 0.999456
-69 24.0021 2.71806 34.9222 -1.57072 2.35583 -1.22274 -0.00236483 8.89625 2.25621e-21 2065.56 0.999459
-70 29.7629 2.7144 38.2543 -1.64955 -1.30395 4.75197 0.00194329 8.89076 2.22658e-21 2065.31 0.99946
-71 33.6049 8.14258 38.2495 -0.182154 -4.52952 -0.0170238 -0.00997562 8.88988 2.08938e-21 2062.59 0.999467
-72 27.844 8.14555 34.9267 -0.223721 -1.56132 3.19351 -0.00342589 8.89088 2.17397e-21 2064.2 0.999463
-73 35.5248 2.71477 1.66591 -0.595816 -0.937179 2.88741 -0.00335073 8.90508 2.32307e-21 2067.23 0.999454
-74 41.2871 2.71221 4.98428 0.753852 -3.49607 -4.78805 -0.0015884 8.8997 2.29282e-21 2066.46 0.999456
-75 45.1294 8.14763 4.98696 2.48213 0.517298 -2.11085 -0.000302658 8.88465 2.17089e-21 2063.54 0.999465
-76 39.3675 8.1437 1.66486 1.47491 -3.41212 1.83939 -0.00125169 8.89447 2.24613e-21 2065.42 0.999459
-77 35.5239 2.71705 8.31622 -1.56365 1.3495 1.11059 -0.00031373 8.89856 2.28227e-21 2066.49 0.999456
-78 41.2854 2.71496 11.6395 -0.887258 -0.748927 -1.68865 -0.00352186 8.88663 2.15667e-21 2063.27 0.999465
-79 45.1272 8.14949 11.6428 0.33142 2.37726 1.67084 -4.38559e-05 8.90899 2.36276e-21 2068.77 0.99945
-80 39.3668 8.14364 8.31201 0.842358 -3.47243 -3.10328 0.00251663 8.89506 2.27136e-21 2066.35 0.999457
-81 35.5275 2.71552 14.9687 2.09936 -0.185332 1.46347 -0.00044253 8.88997 2.18784e-21 2064.64 0.999462
-82 41.2915 2.71428 18.2963 5.18795 -1.41935 3.05218 -0.000213023 8.89557 2.24712e-21 2065.88 0.999458
-83 45.1271 8.14733 18.2988 0.174252 0.213255 5.5221 0.00155687 8.8854 2.16854e-21 2064.09 0.999463
-84 39.3635 8.14867 14.9672 -2.50589 1.55554 0.0148225 0.00130761 8.88331 2.15126e-21 2063.59 0.999464
-85 35.5265 2.71287 21.6176 1.06853 -2.83221 -1.73132 -0.00177262 8.89433 2.25352e-21 2065.28 0.99946
-86 41.2856 2.7153 24.9436 -0.662875 -0.399644 -1.77816 0.000523248 8.89964 2.27853e-21 2066.9 0.999455
-87 45.1214 8.14758 24.9501 -5.45753 0.467523 4.80878 -6.16389e-05 8.87487 2.06713e-21 2061.51 0.99947
-88 39.3699 8.15239 21.6194 3.86264 5.27472 0.0803437 0.00472377 8.89154 2.26713e-21 2066.07 0.999458
-89 35.5275 2.7191 28.2738 2.05992 3.39708 2.36927 0.00431481 8.88943 2.23115e-21 2065.54 0.999459
-90 41.2875 2.71413 31.5948 1.21669 -1.57272 -2.59514 -0.000389306 8.88002 2.10736e-21 2062.53 0.999467
-91 45.1245 8.14566 31.5947 -2.39362 -1.45742 -2.75774 1.02072e-05 8.89516 2.20751e-21 2065.84 0.999458
-92 39.3674 8.14338 28.2731 1.42608 -3.73357 1.67526 0.00155894 8.87956 2.1078e-21 2062.85 0.999467
-93 35.5234 2.71519 34.9236 -1.99676 -0.515366 0.104872 -3.38639e-05 8.88435 2.13762e-21 2063.53 0.999465
-94 41.2852 2.71033 38.2483 -1.04939 -5.3707 -1.16785 -0.0018501 8.90002 2.29225e-21 2066.47 0.999456
-95 45.1271 8.15137 38.2418 0.262673 4.25756 -7.67136 0.00652614 8.90575 2.40562e-21 2069.47 0.999448
-96 39.3693 8.14236 34.9255 3.30447 -4.75256 2.05668 0.00217221 8.87954 2.09618e-21 2062.98 0.999466
-97 47.0495 2.71559 1.66462 2.37307 -0.119021 1.59928 0.00465866 8.88615 2.19895e-21 2064.91 0.999461
-98 52.8093 2.7158 4.9973 1.29018 0.0908828 8.23201 -0.00869644 8.88193 2.04175e-21 2061.17 0.999471
-99 56.6477 8.14867 4.98498 -0.943601 1.56003 -4.08925 0.00130528 8.90763 2.36745e-21 2068.76 0.99945
-100 50.887 8.1432 1.66332 -0.713586 -3.91389 0.300183 0.00130663 8.88891 2.19926e-21 2064.79 0.999461
-101 47.0451 2.71504 8.3169 -2.10425 -0.668567 1.79016 0.00106815 8.892 2.21307e-21 2065.39 0.999459
-102 52.812 2.71967 11.642 3.98977 3.96346 0.844917 0.00176674 8.87707 2.06435e-21 2062.36 0.999468
-103 56.6449 8.14386 11.6405 -3.77153 -3.25363 -0.700559 0.000718401 8.88845 2.16624e-21 2064.56 0.999462
-104 50.8927 8.14256 8.31753 4.92387 -4.55505 2.42031 0.00518969 8.86362 1.99484e-21 2060.23 0.999474
-105 47.05 2.71318 14.9655 2.87342 -2.52244 -1.69164 0.00226122 8.89901 2.29665e-21 2067.13 0.999455
-106 52.8087 2.7191 18.2926 0.640709 3.39346 -0.606164 -0.00165811 8.89409 2.18779e-21 2065.26 0.99946
-107 56.6465 8.14514 18.2899 -2.17114 -1.9679 -3.37501 -0.0011527 8.89389 2.20458e-21 2065.32 0.99946
-108 50.887 8.14629 14.9604 -0.715362 -0.819318 -6.85079 0.00107716 8.87561 2.06849e-21 2061.91 0.999469
-109 47.0485 2.7124 21.6223 1.31637 -3.30127 3.01498 0.00215137 8.89271 2.23279e-21 2065.77 0.999458
-110 52.8112 2.71803 24.9494 3.16414 2.32267 4.09736 0.00367643 8.88662 2.2004e-21 2064.8 0.999461
-111 56.6496 8.15005 24.9472 0.9843 2.9342 1.82396 0.00144689 8.89559 2.27034e-21 2066.23 0.999457
-112 50.8875 8.14917 21.6196 -0.240788 2.05377 0.317356 -0.00128747 8.89217 2.19222e-21 2064.93 0.999461
-113 47.0495 2.71609 28.2654 2.33996 0.384401 -6.02726 0.00223933 8.88104 2.12556e-21 2063.31 0.999465
-114 52.8089 2.7078 31.5951 0.886818 -7.90398 -2.37383 0.00491201 8.90537 2.38728e-21 2069.05 0.999449
-115 56.647 8.14414 31.599 -1.68474 -2.97637 1.55134 0.000636505 8.89487 2.26357e-21 2065.91 0.999458
-116 50.8885 8.14749 28.2758 0.72761 0.378981 4.42093 -0.0014631 8.88339 2.13746e-21 2063.02 0.999466
-117 47.0513 2.71695 34.9241 4.07851 1.24309 0.65856 -0.00867145 8.8824 2.0772e-21 2061.28 0.999471
-118 52.8067 2.7145 38.2549 -1.35131 -1.2015 5.37509 -0.00424349 8.89519 2.19704e-21 2064.94 0.999461
-119 56.6489 8.15087 38.2503 0.28652 3.7603 0.752939 -0.000978239 8.89446 2.24788e-21 2065.48 0.999459
-120 50.8871 8.14901 34.9269 -0.637442 1.89586 3.41657 0.00225825 8.88474 2.18635e-21 2064.1 0.999463
-121 58.5682 2.71798 1.66046 -0.716281 2.27439 -2.55877 0.00405067 8.89531 2.29604e-21 2066.73 0.999456
-122 64.3225 2.71806 4.98958 -7.30679 2.35965 0.516867 0.00383335 8.90937 2.45361e-21 2069.67 0.999447
-123 68.17 8.1529 4.98866 -0.357793 5.78709 -0.403161 -0.00146161 8.90214 2.30161e-21 2067.01 0.999455
-124 62.4107 8.1482 1.66784 1.20026 1.08892 4.81581 -0.00309592 8.88917 2.21756e-21 2063.9 0.999464
-125 58.5701 2.7101 8.31891 1.15291 -5.60074 3.79599 -0.00788748 8.90803 2.30751e-21 2066.9 0.999455
-126 64.3292 2.7117 11.6421 -0.63319 -4.00906 0.935115 -0.00150705 8.8988 2.30348e-21 2066.29 0.999457
-127 68.1688 8.14071 11.6361 -1.63796 -6.40523 -5.00999 -0.000858568 8.88263 2.14139e-21 2062.99 0.999466
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-863 68.1669 62.4636 38.2465 -3.45767 2.43605 -2.98062 -0.00812446 8.88205 2.0272e-21 2061.32 0.999471
-864 62.4108 62.4606 34.9241 1.26026 -0.619159 0.662222 -0.000115894 8.88949 2.16119e-21 2064.6 0.999462
-ITEM: TIMESTEP
-2
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.960429 2.7223 1.66032 0.165668 3.25819 -1.39647 -0.00024 8.88653 5.62556e-19 2064.15 0.998926
-2 6.72062 2.71397 4.98362 -0.298986 -0.949496 -2.79074 0.00333658 8.8982 5.98803e-19 2067.4 0.998906
-3 10.5563 8.14569 4.99192 -2.70248 -0.755918 1.50701 0.00247357 8.88404 5.66823e-19 2064.2 0.998922
-4 4.80629 8.14668 1.6662 2.72973 -0.153649 1.63673 -0.00109821 8.90084 5.81117e-19 2067.01 0.998915
-5 0.964921 2.71215 8.31363 2.38913 -1.83969 -0.689367 0.00268859 8.88813 5.74431e-19 2065.11 0.998921
-6 6.71788 2.7079 11.6375 -1.59809 -3.8141 -1.88692 0.00297046 8.91158 6.05709e-19 2070.16 0.998903
-7 10.5565 8.1467 11.6423 -2.59814 -0.240423 0.608738 -0.000450444 8.88965 5.75216e-19 2064.77 0.998917
-8 4.80265 8.15036 8.31764 1.01162 1.66191 1.23176 -0.0031484 8.88052 5.44454e-19 2062.26 0.998932
-9 0.949135 2.71828 14.96 -5.50424 1.22821 -3.64152 -0.00405181 8.89292 5.89671e-19 2064.7 0.998915
-10 6.71847 2.71595 18.2983 -1.29841 0.077626 2.50419 0.00355442 8.89951 5.90934e-19 2067.72 0.998912
-11 10.546 8.14204 18.2891 -7.76242 -2.56198 -2.07731 -0.000111105 8.90824 5.96697e-19 2068.8 0.998907
-12 4.80139 8.14391 14.9702 0.32498 -1.71226 1.50197 -0.00181234 8.88602 5.4778e-19 2063.71 0.998932
-13 0.964547 2.71362 21.6234 2.18893 -1.12656 2.00516 -0.00777499 8.89466 5.78188e-19 2064.28 0.998925
-14 6.71192 2.71417 24.9444 -4.65943 -0.782893 -0.461708 0.00545815 8.87801 5.65219e-19 2063.55 0.998926
-15 10.5664 8.15336 24.9376 2.42929 3.17951 -3.88322 -0.00463105 8.88087 5.65339e-19 2062.01 0.998928
-16 4.79662 8.14501 21.616 -2.14103 -0.933138 -1.58292 0.000364772 8.90891 6.15071e-19 2069.04 0.998903
-17 0.953637 2.72158 28.2661 -3.24578 2.90826 -2.69106 -0.00299516 8.91023 6.08039e-19 2068.61 0.998906
-18 6.72664 2.72795 31.5902 2.82423 6.15126 -3.53419 -0.00459614 8.89578 5.75481e-19 2065.19 0.998921
-19 10.5582 8.14602 31.601 -1.71231 -0.54558 1.81803 -0.0113721 8.89377 5.73996e-19 2063.33 0.998923
-20 4.79075 8.14562 28.2804 -4.91364 -0.81158 4.48278 -0.00654476 8.91682 6.26692e-19 2069.26 0.998899
-21 0.962119 2.71015 34.92 1.00644 -2.85328 -1.68921 0.00555057 8.88668 5.78652e-19 2065.42 0.998916
-22 6.72198 2.72287 38.2456 0.476943 3.54146 -2.04851 0.000757082 8.88743 5.72241e-19 2064.56 0.998922
-23 10.567 8.14941 38.2546 2.77312 1.13968 2.42241 -0.00280351 8.90328 5.85366e-19 2067.17 0.998915
-24 4.80906 8.1537 34.9251 4.2019 3.30124 0.78821 0.00292679 8.89221 6.14972e-19 2066.04 0.998908
-25 12.4867 2.71482 1.6638 2.44175 -0.392318 0.391048 0.00623943 8.88287 5.8301e-19 2064.75 0.99892
-26 18.248 2.71847 4.98391 2.62284 1.34314 -2.56119 0.000977294 8.89769 5.89388e-19 2066.78 0.998916
-27 22.079 8.14668 4.98617 -2.18498 -0.224534 -1.4176 -0.00201393 8.88861 5.77349e-19 2064.22 0.998921
-28 16.319 8.14454 1.65935 -1.66045 -1.31814 -1.84359 0.0104778 8.90023 6.20935e-19 2069.35 0.998899
-29 12.478 2.71687 8.31059 -1.93672 0.555894 -2.25136 0.00179017 8.89298 5.65307e-19 2065.95 0.998922
-30 18.245 2.71212 11.6523 1.14258 -1.70967 5.50326 -0.00815257 8.92093 5.8744e-19 2069.78 0.998907
-31 22.0712 8.14888 11.6409 -6.11787 0.899472 -0.172016 -0.005077 8.87451 5.27785e-19 2060.57 0.998942
-32 16.3178 8.14948 8.31481 -2.30598 1.26249 -0.164859 -0.00329364 8.88388 5.47026e-19 2062.94 0.998932
-33 12.4797 2.71087 14.9564 -1.09119 -2.40618 -5.33187 -0.00446119 8.90292 5.78879e-19 2066.74 0.998915
-34 18.2453 2.71887 18.2951 1.29595 1.53279 0.95738 0.00645224 8.8804 5.60852e-19 2064.27 0.998922
-35 22.0942 8.14082 18.2917 5.49382 -3.13259 -0.749632 0.00508567 8.85208 4.9924e-19 2057.95 0.998958
-36 16.3203 8.16321 14.9614 -1.13266 8.00916 -2.86595 -0.0095642 8.90712 5.70973e-19 2066.55 0.998917
-37 12.4782 2.71391 21.6259 -1.85036 -0.918662 3.23844 -0.00828253 8.89164 5.54286e-19 2063.53 0.998927
-38 18.2289 2.71888 24.9363 -6.99856 1.636 -4.54607 0.00864461 8.88726 5.84302e-19 2066.2 0.998913
-39 22.0663 8.14286 24.9448 -8.51539 -2.1328 -0.311929 -0.0094777 8.88468 5.3829e-19 2061.79 0.998936
-40 16.3281 8.15355 21.625 2.86124 3.15619 2.84012 -0.000760916 8.88504 5.58998e-19 2063.72 0.998924
-41 12.4892 2.71195 28.2679 3.60888 -1.82529 -1.79088 -0.00182977 8.89137 5.62734e-19 2064.84 0.998925
-42 18.2348 2.71558 31.5964 -4.01859 -0.17816 -0.549377 -0.000849611 8.89832 5.88468e-19 2066.53 0.998915
-43 22.0806 8.14273 31.595 -1.45746 -2.29835 -1.15178 7.58473e-05 8.88875 5.54762e-19 2064.69 0.998926
-44 16.3203 8.15358 28.2761 -1.10546 3.24072 2.38991 0.00317791 8.89663 5.92059e-19 2067.03 0.998911
-45 12.4761 2.7175 34.9226 -2.92453 0.961184 -0.410079 9.76051e-05 8.89316 5.88589e-19 2065.64 0.998914
-46 18.2426 2.72095 38.2513 -0.0658763 2.6344 0.838784 0.00956865 8.91111 6.38233e-19 2071.46 0.998896
-47 22.0892 8.15584 38.2498 2.86297 4.38647 0.227496 0.00428289 8.90021 6.07708e-19 2068.03 0.998906
-48 16.3202 8.13361 34.9314 -1.10366 -6.75835 3.89799 0.000302064 8.89511 5.83782e-19 2066.09 0.998917
-49 24.0009 2.70872 1.67092 -1.39751 -3.39933 3.8718 0.00101877 8.91393 6.22736e-19 2070.25 0.998902
-50 29.7599 2.71901 4.99061 -2.37245 1.61361 0.72834 0.00858431 8.90204 6.2564e-19 2069.33 0.998903
-51 33.6123 8.13854 4.97825 3.52327 -4.29199 -5.34271 0.000853193 8.90589 5.92507e-19 2068.5 0.998911
-52 27.8396 8.15124 1.66382 -2.30767 2.04996 0.407771 0.0100933 8.9013 6.13262e-19 2069.49 0.998903
-53 23.9999 2.7233 8.31529 -1.88618 3.74568 0.18378 -0.000675052 8.89617 5.76531e-19 2066.11 0.998923
-54 29.7609 2.7128 11.6322 -1.80126 -1.49199 -4.44107 -0.00474506 8.90181 5.87733e-19 2066.44 0.998917
-55 33.6089 8.15706 11.6373 1.89059 4.96562 -1.97735 0.00537267 8.88148 5.52754e-19 2064.27 0.99893
-56 27.8428 8.15708 8.32479 -0.635389 4.94666 4.70692 -0.00120128 8.92578 6.38662e-19 2072.3 0.998887
-57 24.002 2.72692 14.974 -0.822165 5.63878 3.26082 0.0145639 8.88978 5.8398e-19 2067.99 0.998913
-58 29.7688 2.71543 18.2878 2.1342 -0.242053 -2.70813 -0.00172217 8.8889 5.84311e-19 2064.34 0.998916
-59 33.6125 8.14791 18.2955 3.60202 0.377562 1.02801 0.00173163 8.90555 5.93981e-19 2068.62 0.998911
-60 27.8339 8.15333 14.9743 -5.14798 3.18167 3.53402 -0.00819861 8.90851 5.92842e-19 2067.14 0.99891
-61 24.009 2.70824 21.6139 2.56789 -3.66087 -2.75495 0.00844446 8.89732 5.99662e-19 2068.29 0.998906
-62 29.7675 2.71493 24.9469 1.64215 -0.426821 0.782749 0.00634561 8.8827 5.76084e-19 2064.74 0.998922
-63 33.5975 8.14928 24.9461 -3.80398 1.09075 0.377347 -0.0012463 8.91698 6.25667e-19 2070.42 0.998892
-64 27.8523 8.15183 21.6171 4.02238 2.2676 -1.05567 0.00806229 8.90611 6.04498e-19 2070.08 0.998907
-65 24.007 2.7174 28.2549 1.55913 0.940499 -8.26247 -0.000832047 8.89498 5.84409e-19 2065.82 0.998915
-66 29.7604 2.71658 31.5959 -2.04034 0.472224 -0.708786 -0.00353708 8.88532 5.47811e-19 2063.19 0.998929
-67 33.6061 8.1463 31.5891 0.463188 -0.489031 -4.146 0.00459213 8.87116 5.19789e-19 2061.91 0.998941
-68 27.8362 8.15684 28.2802 -4.07149 4.84481 4.51373 0.00392405 8.89008 5.76303e-19 2065.79 0.998915
-69 24.0005 2.72052 34.921 -1.57408 2.45824 -1.22394 -0.0032617 8.89882 5.78457e-19 2066.12 0.998917
-70 29.7613 2.71322 38.2591 -1.6402 -1.17975 4.81896 0.000835075 8.8921 5.71526e-19 2065.57 0.998919
-71 33.6048 8.13819 38.2494 -0.106464 -4.38919 -0.128303 -0.0137755 8.8893 5.30893e-19 2061.86 0.998937
-72 27.8439 8.14372 34.9298 -0.149393 -1.83576 3.12181 -0.00513048 8.88927 5.50009e-19 2063.7 0.998927
-73 35.5243 2.71377 1.66878 -0.544591 -0.992217 2.8686 -0.0115397 8.90748 5.94466e-19 2066.21 0.998912
-74 41.288 2.70898 4.97956 0.915538 -3.22866 -4.71489 -0.00182912 8.91474 6.06654e-19 2069.81 0.998904
-75 45.1318 8.14798 4.98504 2.45024 0.354273 -1.91629 0.00349371 8.88743 5.63581e-19 2065.14 0.998925
-76 39.3688 8.1403 1.66674 1.35426 -3.40283 1.87531 -0.00155801 8.89495 5.75581e-19 2065.66 0.998918
-77 35.5223 2.71811 8.31745 -1.54076 1.05423 1.2234 -0.00157116 8.90364 5.94538e-19 2067.51 0.99891
-78 41.2845 2.71419 11.6378 -0.910298 -0.768063 -1.66148 -0.00608841 8.88986 5.53875e-19 2063.62 0.99893
-79 45.1275 8.15185 11.6446 0.25159 2.35733 1.7851 0.000336577 8.91269 6.09846e-19 2069.84 0.998897
-80 39.3678 8.13992 8.3089 0.966958 -3.72426 -3.1077 -0.000903044 8.89019 5.73895e-19 2064.79 0.998918
-81 35.5297 2.71535 14.9701 2.14662 -0.172254 1.47116 0.00387843 8.88846 5.63887e-19 2065.44 0.998921
-82 41.2966 2.713 18.2994 5.07254 -1.28557 3.09023 -0.000467924 8.90476 5.84167e-19 2067.98 0.998911
-83 45.1271 8.14752 18.3043 0.0828967 0.19015 5.48161 -0.0015797 8.8929 5.6079e-19 2065.22 0.998923
-84 39.3612 8.15037 14.9672 -2.31541 1.7023 -0.0187621 0.00299431 8.88331 5.53901e-19 2064.15 0.998928
-85 35.5277 2.70995 21.6159 1.23121 -2.91972 -1.65849 -0.00230776 8.88143 5.59789e-19 2062.63 0.998927
-86 41.2851 2.71478 24.9417 -0.553621 -0.523736 -1.83225 0.00279969 8.90484 5.87997e-19 2068.69 0.998906
-87 45.1159 8.14786 24.955 -5.4965 0.27524 4.80453 0.00673841 8.86132 5.21758e-19 2060.27 0.998944
-88 39.3739 8.15768 21.6194 4.00013 5.29368 0.0631767 0.00439961 8.88261 5.69796e-19 2064.31 0.99892
-89 35.5294 2.72243 28.2762 1.91147 3.33269 2.41529 0.00317401 8.88607 5.62525e-19 2064.78 0.998921
-90 41.2889 2.71265 31.5922 1.37487 -1.483 -2.65661 0.000992024 8.87722 5.37232e-19 2062.43 0.998935
-91 45.1219 8.14427 31.5918 -2.60529 -1.38607 -2.83417 -0.00279816 8.87608 5.36589e-19 2061.39 0.998929
-92 39.3689 8.13964 28.2747 1.45506 -3.73605 1.63534 -0.00257288 8.87137 5.22278e-19 2060.43 0.99894
-93 35.5213 2.71473 34.9237 -2.12893 -0.46142 0.15207 0.00328615 8.88963 5.58028e-19 2065.56 0.998924
-94 41.2844 2.70492 38.247 -0.845965 -5.41683 -1.37516 0.00140984 8.90534 6.00638e-19 2068.5 0.998907
-95 45.1274 8.15562 38.234 0.298805 4.25122 -7.88596 0.00032341 8.89264 5.91768e-19 2065.58 0.998907
-96 39.3724 8.13761 34.9277 3.13079 -4.75438 2.19366 0.0034778 8.88767 5.43377e-19 2065.18 0.998927
-97 47.0518 2.71539 1.66638 2.23485 -0.19894 1.76291 -0.00162106 8.88423 5.53173e-19 2063.37 0.998926
-98 52.8107 2.71593 5.00545 1.40372 0.137469 8.14918 -0.00490086 8.89521 5.37939e-19 2065 0.998932
-99 56.6466 8.15038 4.98073 -1.07502 1.70323 -4.24449 -0.00139752 8.89379 5.88842e-19 2065.45 0.99891
-100 50.8864 8.13933 1.66366 -0.621389 -3.87204 0.332903 0.00221504 8.89301 5.69775e-19 2066.05 0.998919
-101 47.0431 2.71428 8.31858 -2.01879 -0.755001 1.6807 0.000265502 8.88709 5.60934e-19 2064.38 0.998922
-102 52.816 2.7237 11.643 3.92583 4.03415 1.03042 -0.00595379 8.88359 5.27962e-19 2062.31 0.998936
-103 56.6411 8.14053 11.6397 -3.80242 -3.33119 -0.805145 0.00461584 8.89443 5.64163e-19 2066.86 0.998917
-104 50.8978 8.13816 8.32004 5.13401 -4.39345 2.50447 0.0101869 8.8565 5.11335e-19 2059.98 0.998949
-105 47.0531 2.71058 14.9639 3.05318 -2.60661 -1.62063 -0.00106069 8.8981 5.83451e-19 2066.44 0.998911
-106 52.8093 2.72253 18.292 0.591076 3.42972 -0.603967 -0.00502187 8.89702 5.57977e-19 2065.37 0.99892
-107 56.6445 8.14338 18.2864 -1.98996 -1.76053 -3.44179 -0.00363043 8.90056 5.67046e-19 2066.42 0.998917
-108 50.8862 8.14552 14.9535 -0.889423 -0.770614 -6.83233 0.000724287 8.87502 5.29917e-19 2061.91 0.998939
-109 47.0496 2.70931 21.6251 1.122 -3.09738 2.79593 0.00291815 8.90546 5.85852e-19 2068.85 0.998908
-110 52.8145 2.7205 24.9536 3.26681 2.47397 4.16537 -0.0016453 8.87817 5.44933e-19 2062.08 0.99893
-111 56.6508 8.15297 24.9489 1.21195 2.92702 1.71484 0.0082427 8.88407 5.67936e-19 2065.43 0.998917
-112 50.8872 8.15111 21.62 -0.342057 1.94539 0.366425 -0.00591467 8.89375 5.56843e-19 2064.48 0.998923
-113 47.0518 2.71641 28.2593 2.2371 0.322436 -6.04264 0.00930805 8.88255 5.5001e-19 2065.33 0.998925
-114 52.8099 2.69993 31.5927 0.998003 -7.86807 -2.39568 0.00577768 8.90895 6.13533e-19 2070.2 0.998895
-115 56.6451 8.14109 31.6005 -1.82452 -3.04963 1.54352 -0.00161693 8.88782 5.64967e-19 2064.14 0.998921
-116 50.8893 8.14789 28.2803 0.765449 0.401562 4.46498 -0.00298678 8.87989 5.37645e-19 2062.15 0.998935
-117 47.0552 2.71825 34.9249 3.90704 1.29882 0.781247 -0.00720302 8.88274 5.29438e-19 2061.86 0.998941
-118 52.8053 2.71341 38.2602 -1.41932 -1.09477 5.34802 -0.0049858 8.88597 5.50842e-19 2063.02 0.998927
-119 56.6494 8.1545 38.2511 0.509596 3.6299 0.804336 -0.00222498 8.9077 5.88774e-19 2068.23 0.998911
-120 50.8865 8.15093 34.9302 -0.622382 1.9181 3.33659 -0.00148351 8.89562 5.64821e-19 2065.82 0.998922
-121 58.5675 2.72003 1.65809 -0.735764 2.04999 -2.37262 0.00225116 8.90527 5.95464e-19 2068.67 0.998906
-122 64.3152 2.7205 4.99017 -7.35209 2.43472 0.585499 0.00674536 8.89611 6.12709e-19 2067.68 0.998901
-123 68.1697 8.15858 4.98831 -0.367757 5.68049 -0.356859 0.00115052 8.9073 5.93649e-19 2068.86 0.998905
-124 62.4121 8.14922 1.67275 1.38077 1.01497 4.91453 -0.00159345 8.87897 5.57773e-19 2062.26 0.998932
-125 58.5713 2.70452 8.32272 1.23974 -5.58269 3.80681 -0.00514162 8.90892 5.92145e-19 2067.87 0.998908
-126 64.3286 2.70778 11.643 -0.539617 -3.91514 0.889186 -0.00410726 8.89592 5.79191e-19 2065.33 0.998917
-127 68.167 8.13418 11.6311 -1.77025 -6.52445 -5.02346 -0.0087489 8.87615 5.26775e-19 2060.13 0.998941
-128 62.4055 8.14353 8.31444 -1.99413 -1.7523 -0.332418 0.000870535 8.89351 5.84779e-19 2065.87 0.998912
-129 58.5643 2.72196 14.9611 -2.32159 3.07715 -3.03439 0.0005862 8.88251 5.48584e-19 2063.47 0.998931
-130 64.3268 2.70905 18.2827 -1.46144 -3.29774 -5.30713 0.0142824 8.90057 6.26641e-19 2070.23 0.998893
-131 68.1657 8.14947 18.2947 -2.21895 1.139 0.702232 -0.0024286 8.91605 6.18798e-19 2069.97 0.998896
-132 62.4057 8.14534 14.9741 -1.92036 -0.892681 3.43303 -0.00639113 8.88075 5.41005e-19 2061.61 0.998934
-133 58.5726 2.72639 21.6169 1.83653 5.4191 -1.10045 -0.000103026 8.88605 5.60817e-19 2064.08 0.998924
-134 64.3301 2.71881 24.957 0.193426 1.50349 5.86194 -0.00735292 8.90102 5.95329e-19 2065.72 0.99891
-135 68.1666 8.15211 24.9455 -1.78585 2.55026 -0.0995928 0.00779106 8.90273 6.16639e-19 2069.31 0.998906
-136 62.4057 8.14986 21.6175 -2.01558 1.3452 -0.813229 -0.0056223 8.88358 5.5036e-19 2062.38 0.998934
-137 58.5737 2.71414 28.2703 2.34577 -0.834068 -0.639067 0.0046122 8.88508 5.73639e-19 2064.88 0.998921
-138 64.3329 2.71904 31.5997 1.57859 1.62104 1.09657 -0.000153276 8.88526 5.64261e-19 2063.9 0.998926
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-721 0.960798 57.035 1.66908 0.319178 2.61689 2.98025 -0.00157479 8.88285 5.37916e-19 2063.08 0.998929
-722 6.71765 57.0379 4.98363 -1.68624 4.05471 -2.67491 -0.000658371 8.88764 5.54152e-19 2064.3 0.998924
-723 10.5566 62.4573 4.97995 -2.52479 -2.00623 -4.46743 -0.000897713 8.89086 5.52183e-19 2064.93 0.998929
-724 4.80443 62.4535 1.65247 1.84552 -3.80076 -5.3162 0.000234193 8.89337 5.71517e-19 2065.71 0.998919
-725 0.962011 57.0331 8.32254 0.924075 1.7836 3.68083 -0.00496165 8.89906 5.52958e-19 2065.81 0.998923
-726 6.72498 57.036 11.6492 1.87262 3.03771 4.03913 -0.00112313 8.90922 5.86763e-19 2068.79 0.998907
-727 10.5607 62.4597 11.6406 -0.448843 -0.776332 -0.30018 -0.00692785 8.8821 5.41961e-19 2061.79 0.998933
-728 4.79944 62.4619 8.31561 -0.611706 0.303679 0.148564 0.00139463 8.89855 5.84853e-19 2067.05 0.998915
-729 0.962813 57.03 14.9686 1.42751 0.154658 0.73165 -0.00272519 8.88202 5.41264e-19 2062.66 0.998931
-730 6.71716 57.0294 18.2883 -2.01215 -0.184152 -2.48649 -0.00525437 8.87679 5.40325e-19 2061.02 0.998933
-731 10.5631 62.4664 18.2874 0.676568 2.60095 -2.96833 -0.00110018 8.89282 5.55231e-19 2065.31 0.998925
-732 4.8008 62.4636 14.9684 0.0478233 1.06794 0.638184 0.00685834 8.89713 5.91051e-19 2067.92 0.998911
-733 0.97061 57.0257 21.6223 5.24775 -2.08941 1.50185 -0.000616121 8.88067 5.3623e-19 2062.82 0.998932
-734 6.72874 57.0297 24.955 3.86928 -0.0265343 4.83292 0.00208961 8.89643 5.75385e-19 2066.75 0.998915
-735 10.5596 62.4678 24.9466 -0.924163 3.32959 0.5583 -0.00411748 8.90686 5.97652e-19 2067.65 0.998906
-736 4.79303 62.456 21.6206 -3.88138 -2.53944 0.695869 -0.00332911 8.89625 5.75701e-19 2065.56 0.998918
-737 0.959054 57.0264 28.2686 -0.567681 -1.64461 -1.50373 -0.00524013 8.89012 5.44928e-19 2063.85 0.99893
-738 6.71759 57.0173 31.5964 -1.73345 -6.24249 -0.498786 0.00161396 8.89559 5.72935e-19 2066.47 0.998917
-739 10.5608 62.4565 31.6036 -0.426904 -2.24873 3.15578 0.00177279 8.89561 5.80754e-19 2066.51 0.998917
-740 4.807 62.4566 28.2772 3.11978 -2.28197 2.93424 0.00155042 8.90222 5.91807e-19 2067.87 0.99891
-741 0.960928 57.0292 34.9233 0.356487 -0.343563 -0.0139679 -0.00371194 8.89399 5.5109e-19 2065 0.99892
-742 6.72718 57.034 38.25 3.10594 2.04796 0.152503 0.00901411 8.89569 5.82646e-19 2068.07 0.99891
-743 10.5634 62.464 38.2576 0.85854 1.36473 3.95829 0.00235464 8.90173 5.85468e-19 2067.93 0.998914
-744 4.80185 62.4624 34.9235 0.617372 0.694137 -0.00615021 0.00327491 8.8942 5.77521e-19 2066.53 0.998915
-745 12.4873 57.0267 1.66828 2.61845 -1.57117 2.63157 -0.000875164 8.88389 5.61526e-19 2063.46 0.998925
-746 18.2381 57.0325 4.99326 -2.30224 1.32321 2.08687 0.00155228 8.89885 5.87864e-19 2067.15 0.99891
-747 22.0698 62.4563 4.9891 -6.85283 -2.40196 0.0353268 0.00961635 8.88274 5.8563e-19 2065.44 0.998917
-748 16.3314 62.4697 1.65801 4.39904 4.22439 -2.52955 0.00419333 8.91105 6.25282e-19 2070.31 0.998895
-749 12.4806 57.0327 8.32359 -0.608951 1.42217 4.2258 -0.000264772 8.88852 5.43605e-19 2064.57 0.998927
-750 18.2431 57.0398 11.6447 0.174852 5.07626 1.74272 -0.00256031 8.87472 5.20382e-19 2061.14 0.998941
-751 22.0798 62.4606 11.641 -1.78603 -0.277352 -0.142408 0.000386043 8.88913 5.60177e-19 2064.84 0.998923
-752 16.3302 62.4633 8.32528 3.78729 1.04443 5.10651 -0.00602633 8.88977 5.43385e-19 2063.61 0.998931
-753 12.4808 57.0335 14.9685 -0.593585 1.80275 0.744019 -0.00504354 8.90308 5.66592e-19 2066.65 0.998916
-754 18.2402 57.0208 18.2835 -1.13071 -4.56775 -4.79445 -0.000984659 8.90433 5.91237e-19 2067.78 0.998909
-755 22.0856 62.468 18.2956 1.07226 3.41608 1.25354 -0.00115643 8.90202 5.87048e-19 2067.25 0.998912
-756 16.3308 62.4513 14.9669 4.1412 -4.97291 -0.184275 -0.00559664 8.88016 5.25501e-19 2061.66 0.99894
-757 12.4794 57.0271 21.6163 -1.12669 -1.32559 -1.46635 -0.00209803 8.89087 5.6609e-19 2064.68 0.998921
-758 18.236 57.0223 24.943 -3.3536 -3.69464 -1.20363 0.000345065 8.89693 5.8199e-19 2066.49 0.998915
-759 22.0872 62.4564 24.952 1.90025 -2.41214 3.29696 0.00034734 8.90008 6.02792e-19 2067.16 0.99891
-760 16.3262 62.463 21.6249 1.90079 0.908405 2.86839 -0.00249756 8.88034 5.49616e-19 2062.36 0.998931
-761 12.4814 57.0254 28.2729 -0.228548 -2.25057 0.795541 0.00467728 8.88595 5.68322e-19 2065.07 0.998921
-762 18.2459 57.0218 31.5869 1.50656 -3.9873 -5.23991 0.00167419 8.88714 5.61709e-19 2064.69 0.998926
-763 22.0843 62.4664 31.607 0.409179 2.61952 4.80892 0.00212169 8.88886 5.83186e-19 2065.15 0.998917
-764 16.3132 62.465 28.28 -4.63552 1.89436 4.34497 -0.00062877 8.8991 5.89655e-19 2066.74 0.998912
-765 12.4827 57.0191 34.9135 0.39997 -5.35682 -5.08455 -0.00011754 8.8758 5.48508e-19 2061.9 0.99893
-766 18.2487 57.0262 38.2503 2.99159 -1.80233 0.451087 0.00300501 8.89268 5.81999e-19 2066.15 0.998917
-767 22.0839 62.4632 38.2524 0.287771 1.01291 1.51336 -0.00411777 8.87984 5.61392e-19 2061.9 0.998932
-768 16.3287 62.4611 34.9213 3.09845 0.0309755 -1.18675 0.001355 8.88757 5.74305e-19 2064.71 0.998922
-769 24.0067 57.031 1.66094 1.55932 0.623509 -0.97399 0.00277049 8.90206 6.02368e-19 2068.1 0.998907
-770 29.764 57.016 4.98417 -0.264854 -6.83636 -2.49111 -0.0126252 8.9033 5.67772e-19 2065.08 0.998923
-771 33.5991 62.4623 4.99136 -2.98213 0.583157 1.1499 -0.00764882 8.90123 5.66079e-19 2065.7 0.998925
-772 27.8431 62.4601 1.67259 -0.572844 -0.545731 4.76245 0.0128296 8.88835 5.84722e-19 2067.32 0.998914
-773 24.0032 57.0326 8.31028 -0.280795 1.35918 -2.48693 -0.00152232 8.88906 5.6181e-19 2064.42 0.998925
-774 29.7717 57.0341 11.6339 3.57342 2.13579 -3.59364 -0.00402656 8.88721 5.46255e-19 2063.49 0.998926
-775 33.5984 62.4674 11.655 -3.3693 3.13529 6.89406 0.00195666 8.88946 5.62035e-19 2065.24 0.998923
-776 27.8491 62.4658 8.32507 2.43298 2.27795 4.9419 0.000792983 8.90794 6.06599e-19 2068.93 0.998903
-777 24.0001 57.0271 14.9611 -1.79836 -1.31408 -3.1067 -0.00320593 8.88159 5.51438e-19 2062.47 0.998926
-778 29.7728 57.0245 18.305 4.19162 -2.64719 5.92536 -0.000597684 8.86556 5.00812e-19 2059.61 0.998951
-779 33.6116 62.4653 18.2938 3.2642 2.10183 0.371844 -0.00293752 8.89805 5.60029e-19 2066.03 0.998919
-780 27.8499 62.4629 14.9679 2.80733 0.883379 0.312541 0.00109778 8.88871 5.70306e-19 2064.9 0.998918
-781 24.0062 57.0351 21.6185 1.2724 2.57788 -0.402713 -0.00276339 8.90923 5.96336e-19 2068.44 0.998907
-782 29.7654 57.0246 24.9393 0.485727 -2.56191 -3.03802 0.00623555 8.89529 5.73343e-19 2067.39 0.998916
-783 33.5991 62.4612 24.9543 -3.00942 -0.0111306 4.34956 0.000432842 8.89568 5.68852e-19 2066.24 0.99892
-784 27.8516 62.4586 21.6104 3.64549 -1.22962 -4.51973 -0.00051763 8.88847 5.67019e-19 2064.51 0.998925
-785 24.0065 57.0247 28.266 1.45487 -2.57592 -2.74926 0.00466455 8.89675 5.96084e-19 2067.37 0.99891
-786 29.7618 57.0274 31.5962 -1.3593 -1.23013 -0.612839 -0.00646559 8.88497 5.52189e-19 2062.49 0.998933
-787 33.6047 62.4516 31.6048 -0.267223 -4.82993 3.77074 0.00379628 8.89061 5.85358e-19 2065.88 0.998915
-788 27.8526 62.4554 28.277 4.14769 -2.89721 2.81801 -0.0013672 8.91829 6.2742e-19 2070.67 0.998893
-789 24.0114 57.0331 34.9165 3.93808 1.70818 -3.52082 0.00563447 8.90929 6.24323e-19 2070.25 0.998892
-790 29.7637 57.0332 38.2395 -0.448139 1.79004 -5.0311 -0.00115512 8.88044 5.60852e-19 2062.66 0.998929
-791 33.6048 62.461 38.2525 -0.104433 -0.178711 1.57206 -0.00355953 8.88717 5.57921e-19 2063.58 0.998928
-792 27.8442 62.4594 34.9203 -0.0337348 -0.825193 -1.59082 -0.00950191 8.87578 5.28058e-19 2059.89 0.998943
-793 35.5296 57.0277 1.66308 2.1078 -1.01869 -0.0392849 0.0146409 8.88212 5.7907e-19 2066.38 0.998917
-794 41.2858 57.0257 4.99503 -0.268447 -1.9391 2.87786 0.00330882 8.90052 5.79249e-19 2067.88 0.998913
-795 45.1292 62.4536 4.98906 1.03577 -3.77075 0.00300476 -0.00393788 8.89549 5.70445e-19 2065.27 0.998919
-796 39.3571 62.4605 1.66108 -4.38207 -0.363728 -0.9747 -0.00447172 8.90395 5.89289e-19 2066.96 0.998916
-797 35.5262 57.0322 8.30901 0.456665 1.23076 -3.10574 0.00454855 8.88227 5.51758e-19 2064.26 0.998923
-798 41.2843 57.0247 11.6407 -0.875088 -2.59299 -0.135009 -0.00239255 8.88821 5.5472e-19 2064.05 0.998924
-799 45.1257 62.4614 11.6369 -0.640167 0.0849726 -2.14731 0.000304713 8.90012 5.77342e-19 2067.16 0.998912
-800 39.3641 62.4558 8.31795 -0.951585 -2.61751 1.43105 -0.0024313 8.8986 5.68257e-19 2066.25 0.99892
-801 35.5232 57.0387 14.9717 -1.14204 4.4264 2.26166 0.00392435 8.88303 5.34355e-19 2064.29 0.998928
-802 41.2836 57.032 18.2896 -1.47386 1.20366 -1.83484 -0.00592303 8.89779 5.58838e-19 2065.34 0.998918
-803 45.1264 62.4503 18.2871 -0.237291 -5.48726 -3.09631 0.00417114 8.88816 5.66039e-19 2065.44 0.998918
-804 39.3632 62.465 14.9714 -1.38648 1.91292 2.25459 -0.00815958 8.88137 5.32595e-19 2061.37 0.998936
-805 35.5152 57.0299 21.6121 -5.07555 0.00744977 -3.6104 -0.00139776 8.88538 5.33241e-19 2063.66 0.998931
-806 41.2927 57.0318 24.9555 3.25637 1.0339 4.99145 0.00144928 8.8971 5.84319e-19 2066.76 0.998915
-807 45.1323 62.4619 24.9425 2.79036 0.405906 -1.49695 -0.00152227 8.8844 5.60673e-19 2063.43 0.998925
-808 39.3609 62.456 21.6217 -2.63811 -2.56354 1.2183 0.00511266 8.87285 5.40134e-19 2062.38 0.998933
-809 35.5353 57.0371 28.2731 4.81058 3.59687 0.884216 -0.00318221 8.91146 5.90836e-19 2068.83 0.99891
-810 41.3011 57.0281 31.5972 7.39334 -0.910771 -0.0660639 -0.00261264 8.9116 6.24394e-19 2068.98 0.998903
-811 45.1337 62.4553 31.6044 3.42076 -2.9965 3.56068 0.00239841 8.88705 5.8722e-19 2064.83 0.998915
-812 39.3701 62.4568 28.2793 2.03096 -2.20823 3.97749 -3.43928e-05 8.88224 5.69868e-19 2063.28 0.998924
-813 35.5139 57.033 34.9307 -5.76008 1.63221 3.71723 0.00714167 8.88861 6.04933e-19 2066.17 0.998909
-814 41.2944 57.0291 38.2492 4.05582 -0.385435 -0.173007 -0.00870755 8.89815 5.79764e-19 2064.82 0.998921
-815 45.1223 62.4588 38.2458 -2.29352 -1.19564 -1.83766 0.00653618 8.89637 5.85596e-19 2067.69 0.998913
-816 39.3667 62.463 34.9089 0.29538 0.882105 -7.2403 0.00577989 8.92731 6.58004e-19 2074.11 0.998882
-817 47.0449 57.0287 1.66513 -1.19732 -0.570548 0.976282 0.00279241 8.88393 5.51106e-19 2064.24 0.998925
-818 52.8099 57.0276 4.98938 0.923204 -0.9779 0.110012 0.00552411 8.89388 5.58886e-19 2066.94 0.998916
-819 56.6528 62.4629 4.9862 2.1734 0.961897 -1.46746 0.00439409 8.88144 5.4964e-19 2064.06 0.998924
-820 50.8803 62.4559 1.66369 -3.87735 -2.73462 0.399662 0.00273356 8.86935 5.28881e-19 2061.13 0.998936
-821 47.0428 57.0316 8.31293 -2.3159 0.888211 -1.0921 -0.00631769 8.87909 5.41406e-19 2061.28 0.998931
-822 52.8118 57.0352 11.6335 1.89284 2.60107 -3.63507 0.00558875 8.90294 5.61119e-19 2068.88 0.998914
-823 56.6534 62.4613 11.6507 2.41937 0.0694775 4.72724 0.00115792 8.87661 5.35805e-19 2062.34 0.998931
-824 50.8847 62.4625 8.31441 -1.54034 0.722929 -0.356911 0.00794855 8.88455 5.63572e-19 2065.47 0.998917
-825 47.0456 57.029 14.9696 -0.833099 -0.421813 1.19474 -0.00484219 8.88434 5.41478e-19 2062.71 0.998932
-826 52.8071 57.0278 18.2984 -0.546828 -0.989939 2.59903 0.00200961 8.88805 5.51313e-19 2064.96 0.998921
-827 56.6583 62.4599 18.2849 4.81859 -0.622245 -4.13438 0.00406794 8.9004 5.67838e-19 2068.02 0.998914
-828 50.8894 62.4578 14.9599 0.756705 -1.78667 -3.58594 -0.00769833 8.8908 5.39608e-19 2063.47 0.998931
-829 47.0415 57.034 21.6222 -2.79173 1.99934 1.40922 -2.41953e-05 8.89419 5.56462e-19 2065.82 0.998924
-830 52.8141 57.0287 24.9363 3.09712 -0.550573 -4.48005 0.000435906 8.87988 5.47587e-19 2062.88 0.998929
-831 56.6519 62.4616 24.9456 1.64713 0.144444 0.10265 -0.00194098 8.89177 5.69852e-19 2064.91 0.998919
-832 50.891 62.465 21.6245 1.64599 1.90121 2.66019 -0.00463474 8.87222 5.17709e-19 2060.17 0.998943
-833 47.0451 57.039 28.2811 -1.06408 4.6336 4.85701 0.0042607 8.91556 6.37249e-19 2071.29 0.998887
-834 52.8122 57.0224 31.5983 2.18758 -3.66094 0.387888 -0.00256913 8.88258 5.46651e-19 2062.82 0.998931
-835 56.6545 62.4665 31.5884 3.0081 2.69477 -4.50602 0.00526278 8.90361 6.15552e-19 2068.96 0.9989
-836 50.8862 62.4608 28.2744 -0.845156 -0.201892 1.50532 -0.00203424 8.88845 5.54276e-19 2064.18 0.998929
-837 47.0469 57.0284 34.9245 -0.143136 -0.715734 0.623093 0.00174022 8.88343 5.61231e-19 2063.91 0.998925
-838 52.8076 57.0284 38.2471 -0.243073 -0.701542 -1.22215 -0.00666761 8.88125 5.26815e-19 2061.66 0.998936
-839 56.6571 62.4653 38.2473 4.25266 2.09984 -1.146 0.00269562 8.87708 5.47068e-19 2062.77 0.998929
-840 50.8969 62.47 34.9287 4.56681 4.42497 2.67671 0.00564972 8.88964 5.77055e-19 2066.07 0.998913
-841 58.5714 57.035 1.66495 1.27488 2.62238 1.0102 0.000815756 8.88897 5.47555e-19 2064.9 0.998922
-842 64.3289 57.0328 4.98783 -0.491838 1.38626 -0.537122 -0.00121889 8.89172 5.38811e-19 2065.05 0.998928
-843 68.165 62.4666 4.99146 -2.63703 2.67543 1.24068 -0.00262372 8.90697 5.88674e-19 2067.99 0.998907
-844 62.4049 62.4695 1.66859 -2.33696 4.11394 2.85482 0.00123887 8.88784 5.52008e-19 2064.75 0.998925
-845 58.5639 57.0167 8.3035 -2.44852 -6.62886 -5.85794 -0.00554764 8.86923 5.11759e-19 2059.34 0.998945
-846 64.3179 57.0291 11.6355 -5.88859 -0.296321 -2.84596 0.00229275 8.89275 5.62048e-19 2066.02 0.998914
-847 68.1677 62.4685 11.6475 -1.38012 3.69073 3.14213 -6.08938e-05 8.89348 5.7524e-19 2065.67 0.998919
-848 62.4124 62.4565 8.31884 1.39269 -2.33767 1.79328 -0.00203504 8.87655 5.36744e-19 2061.65 0.998936
-849 58.5775 57.0321 14.9567 4.25574 1.16395 -5.34679 0.00748593 8.87365 5.35293e-19 2063.06 0.99893
-850 64.3309 57.0301 18.2883 0.545106 0.207544 -2.40098 -0.00223055 8.90024 5.61841e-19 2066.64 0.998918
-851 68.1766 62.4656 18.2986 3.1201 2.24623 2.69498 0.008316 8.88993 5.91506e-19 2066.7 0.99891
-852 62.3992 62.4584 14.9678 -5.06538 -1.41077 0.378301 0.0031131 8.90011 5.6625e-19 2067.75 0.998922
-853 58.5755 57.0322 21.6156 3.28898 1.26596 -1.8835 -0.00744749 8.89125 5.57292e-19 2063.62 0.998925
-854 64.3278 57.0267 24.9415 -1.02814 -1.52919 -1.94109 -0.00138737 8.89128 5.78182e-19 2064.92 0.998914
-855 68.1687 62.4651 24.948 -0.948922 1.92851 1.32972 -0.00613868 8.89642 5.63337e-19 2065 0.998924
-856 62.4155 62.4601 21.6172 2.90323 -0.565769 -1.03436 -0.00166867 8.88894 5.60313e-19 2064.36 0.998928
-857 58.5621 57.0322 28.271 -3.38992 1.14809 -0.0777497 0.0100836 8.90143 5.95914e-19 2069.52 0.998904
-858 64.3327 57.0272 31.5924 1.47956 -1.25005 -2.50844 -0.00129672 8.88213 5.43525e-19 2062.99 0.99893
-859 68.1644 62.4622 31.594 -3.0332 0.505808 -1.649 -0.00282439 8.88394 5.39984e-19 2063.05 0.998933
-860 62.4056 62.4648 28.2743 -1.88703 1.86895 1.29793 0.00654864 8.90009 5.96069e-19 2068.48 0.998908
-861 58.5722 57.0265 34.9295 1.60381 -1.65251 3.05241 -0.00645016 8.89578 5.63881e-19 2064.8 0.998917
-862 64.3343 57.0266 38.263 2.35346 -1.58621 6.67417 0.00208228 8.8769 5.13739e-19 2062.59 0.998942
-863 68.1634 62.4662 38.2436 -3.57625 2.53495 -2.96733 -0.00430179 8.87732 5.17633e-19 2061.33 0.998942
-864 62.4119 62.4599 34.925 1.14942 -0.694831 0.873522 0.000158739 8.88707 5.49807e-19 2064.35 0.998924
-ITEM: TIMESTEP
-3
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.960704 2.72572 1.65892 0.275009 3.41757 -1.40044 -0.00259614 8.88816 1.4291e-17 2064.2 0.998389
-2 6.72021 2.71302 4.98097 -0.415515 -0.956075 -2.64736 -0.000909104 8.89852 1.51987e-17 2066.77 0.998362
-3 10.5535 8.14476 4.9933 -2.75061 -0.928885 1.3818 0.00388577 8.88363 1.44398e-17 2064.62 0.998384
-4 4.80894 8.14647 1.66797 2.65112 -0.208977 1.76747 -0.00394516 8.90113 1.48632e-17 2066.68 0.998371
-5 0.967325 2.71022 8.31302 2.40376 -1.93138 -0.61133 0.00130696 8.88899 1.46946e-17 2065.21 0.998382
-6 6.71633 2.70409 11.6357 -1.55632 -3.80791 -1.86614 0.00563519 8.91252 1.58194e-17 2071.14 0.998347
-7 10.5539 8.14635 11.6429 -2.5658 -0.346748 0.616484 -0.00185437 8.88601 1.45728e-17 2063.9 0.998381
-8 4.80386 8.15214 8.31892 1.20797 1.78566 1.28191 0.000813845 8.86622 1.36507e-17 2060.26 0.998406
-9 0.943629 2.71956 14.9563 -5.50525 1.28007 -3.68547 -0.00496872 8.89535 1.50215e-17 2065.23 0.998376
-10 6.71712 2.71598 18.3007 -1.35176 0.0300395 2.43286 0.00433242 8.90151 1.53393e-17 2068.52 0.998364
-11 10.5382 8.13946 18.2869 -7.83754 -2.58178 -2.18496 0.00430638 8.90662 1.54631e-17 2069.6 0.998355
-12 4.8017 8.14204 14.9718 0.305741 -1.87046 1.53031 0.00696018 8.87592 1.40176e-17 2063.63 0.998397
-13 0.966743 2.71258 21.6255 2.19536 -1.04671 2.0683 -0.00775503 8.89046 1.47048e-17 2063.59 0.99839
-14 6.70716 2.71326 24.944 -4.75659 -0.911504 -0.420205 -0.000859999 8.87807 1.43097e-17 2062.42 0.998395
-15 10.5688 8.15638 24.9338 2.46842 3.01512 -3.71085 -0.00414212 8.88882 1.44113e-17 2064.01 0.998392
-16 4.7944 8.14424 21.6145 -2.21599 -0.77287 -1.572 0.0021574 8.91741 1.60492e-17 2071.44 0.998346
-17 0.950351 2.72455 28.2634 -3.28672 2.96669 -2.71664 -0.0056418 8.90796 1.55154e-17 2067.77 0.99836
-18 6.72959 2.73413 31.5867 2.94919 6.17685 -3.50835 -0.00312112 8.89488 1.47344e-17 2065.52 0.998381
-19 10.5565 8.14551 31.6027 -1.70691 -0.503741 1.74584 -0.0065645 8.89223 1.46322e-17 2064.22 0.998387
-20 4.78577 8.14506 28.2849 -4.97053 -0.565488 4.53354 -0.00602402 8.90809 1.58865e-17 2067.72 0.998353
-21 0.962979 2.70743 34.9184 0.860749 -2.72418 -1.63332 0.00513963 8.89012 1.47393e-17 2066.27 0.998374
-22 6.72243 2.72636 38.2435 0.454081 3.4888 -2.07607 0.0011951 8.88715 1.45729e-17 2064.79 0.998384
-23 10.5697 8.15046 38.2572 2.66729 1.04954 2.65965 -0.00292164 8.90333 1.51025e-17 2067.36 0.99837
-24 4.81309 8.15701 34.9258 4.02787 3.30644 0.772582 0.00668919 8.89203 1.56195e-17 2067 0.998363
-25 12.4893 2.7144 1.66408 2.6463 -0.422434 0.275487 0.00367656 8.87589 1.47433e-17 2062.92 0.998387
-26 18.2506 2.7199 4.98145 2.59433 1.43321 -2.46036 0.00658469 8.90389 1.53943e-17 2069.5 0.998365
-27 22.0771 8.14651 4.98471 -1.98373 -0.170869 -1.45615 0.0029613 8.89079 1.48533e-17 2065.94 0.99838
-28 16.3173 8.1433 1.65753 -1.70053 -1.24496 -1.82531 0.0117937 8.90606 1.6148e-17 2071.07 0.998343
-29 12.4761 2.71749 8.3083 -1.93031 0.62389 -2.28274 -0.00819178 8.89481 1.44405e-17 2064.43 0.998385
-30 18.2462 2.71035 11.6578 1.15992 -1.76366 5.50353 -0.00919529 8.92525 1.53981e-17 2070.69 0.998352
-31 22.0653 8.15009 11.6408 -5.96088 1.20368 -0.126721 -0.00387564 8.88736 1.37903e-17 2063.75 0.998407
-32 16.3155 8.15081 8.31467 -2.34544 1.32932 -0.139411 -0.00366631 8.88282 1.3999e-17 2062.83 0.998399
-33 12.4786 2.70872 14.9511 -1.13476 -2.155 -5.35007 -0.00714513 8.92182 1.52441e-17 2070.39 0.998361
-34 18.2466 2.72043 18.296 1.30991 1.55761 0.918943 0.00573447 8.88893 1.44769e-17 2066.14 0.99838
-35 22.0997 8.1378 18.291 5.43004 -3.01748 -0.735552 0.010143 8.86224 1.30432e-17 2061.38 0.998429
-36 16.3191 8.17111 14.9584 -1.13134 7.90566 -2.95461 -0.0145637 8.92052 1.49108e-17 2068.54 0.998368
-37 12.4765 2.71288 21.6292 -1.75666 -1.03168 3.32593 -0.00623178 8.87879 1.39378e-17 2061.43 0.998398
-38 18.2219 2.72063 24.9318 -7.04711 1.74898 -4.42949 0.00581696 8.89453 1.49409e-17 2067.35 0.998368
-39 22.0578 8.14058 24.9444 -8.50702 -2.28172 -0.322773 -0.0111559 8.87327 1.34585e-17 2059.21 0.998413
-40 16.3311 8.15674 21.6279 2.98816 3.18637 2.9122 -0.00146584 8.88081 1.41245e-17 2062.88 0.998391
-41 12.4929 2.70995 28.2662 3.68493 -1.99153 -1.64857 -0.00143296 8.88085 1.42511e-17 2062.89 0.998392
-42 18.2309 2.71533 31.5959 -3.92264 -0.242015 -0.501056 -0.00680579 8.90456 1.5142e-17 2066.8 0.998371
-43 22.079 8.14036 31.5938 -1.58172 -2.36689 -1.21667 0.00191392 8.88642 1.41665e-17 2064.79 0.998388
-44 16.3193 8.1569 28.2785 -1.06151 3.3237 2.44465 -0.000904366 8.89302 1.50359e-17 2065.6 0.998371
-45 12.4731 2.71842 34.922 -2.99564 0.919979 -0.527144 0.00305851 8.89688 1.52007e-17 2067.26 0.998369
-46 18.2425 2.72362 38.252 -0.132938 2.6737 0.683563 0.0143536 8.90787 1.6605e-17 2072 0.998337
-47 22.092 8.16022 38.2501 2.881 4.38098 0.277868 0.0069976 8.89328 1.55243e-17 2067.34 0.99836
-48 16.3192 8.12692 34.9351 -0.958654 -6.68409 3.72043 0.00290325 8.90753 1.53469e-17 2069.49 0.998365
-49 23.9995 2.70525 1.67472 -1.40218 -3.46676 3.80136 0.000141507 8.90488 1.58876e-17 2068.35 0.998353
-50 29.7576 2.72046 4.99134 -2.26447 1.45399 0.72578 0.0146037 8.90645 1.63426e-17 2071.75 0.998345
-51 33.6159 8.13431 4.97295 3.63277 -4.233 -5.29653 0.00325154 8.9003 1.51805e-17 2068.03 0.998363
-52 27.8372 8.15326 1.66429 -2.35297 2.02074 0.475682 0.00536424 8.90024 1.56466e-17 2068.47 0.998354
-53 23.9981 2.72704 8.31546 -1.78054 3.73959 0.168809 -0.0076626 8.89366 1.47231e-17 2064.29 0.998386
-54 29.7591 2.7114 11.6277 -1.86289 -1.40173 -4.4545 -0.00170403 8.89449 1.50404e-17 2065.74 0.998376
-55 33.611 8.16188 11.6352 2.08614 4.81563 -2.05338 0.00585477 8.88625 1.4278e-17 2065.59 0.998389
-56 27.8422 8.16208 8.32952 -0.655504 4.99531 4.73146 0.00106385 8.91437 1.62961e-17 2070.56 0.998332
-57 24.0012 2.73241 14.9773 -0.776558 5.4882 3.38971 0.00807858 8.8897 1.50249e-17 2066.8 0.998369
-58 29.7709 2.71511 18.2851 2.09243 -0.321925 -2.69923 0.00372588 8.88942 1.49537e-17 2065.81 0.998375
-59 33.6163 8.1484 18.2964 3.75223 0.494098 0.938966 0.0067225 8.90076 1.53563e-17 2068.87 0.998361
-60 27.8287 8.1564 14.9776 -5.17898 3.0694 3.39231 -0.00802914 8.91788 1.55067e-17 2069.37 0.998359
-61 24.0116 2.70455 21.6111 2.63188 -3.68953 -2.82092 0.00891783 8.88358 1.51617e-17 2065.68 0.998365
-62 29.7693 2.71479 24.9476 1.77487 -0.149134 0.76214 0.00369328 8.89519 1.49219e-17 2067.03 0.998377
-63 33.5936 8.15032 24.9465 -3.88814 1.03642 0.41416 -0.00179286 8.91843 1.60435e-17 2070.82 0.998336
-64 27.8564 8.15411 21.6162 4.04943 2.27251 -0.928029 0.00841669 8.91248 1.59084e-17 2071.72 0.998349
-65 24.0084 2.71843 28.2466 1.42999 1.03346 -8.25065 0.00279792 8.89772 1.49991e-17 2067.38 0.99837
-66 29.7585 2.71714 31.5951 -1.88693 0.561262 -0.8151 -0.000773838 8.87759 1.38721e-17 2062.34 0.998398
-67 33.6066 8.1459 31.585 0.436218 -0.395396 -4.11401 0.00612198 8.87051 1.33096e-17 2062.29 0.99841
-68 27.832 8.16195 28.2846 -4.13148 5.11272 4.42827 0.00534255 8.87999 1.45101e-17 2064.15 0.998379
-69 23.999 2.72317 34.9198 -1.49983 2.65512 -1.25292 5.32871e-05 8.89262 1.47278e-17 2065.71 0.998376
-70 29.7597 2.71191 38.264 -1.59797 -1.30577 4.87275 -0.00193142 8.89046 1.45125e-17 2064.83 0.998381
-71 33.6048 8.13385 38.2493 -0.0730958 -4.34541 -0.0735698 -0.0104956 8.88618 1.34916e-17 2062.09 0.998406
-72 27.8436 8.14181 34.9329 -0.227048 -1.90232 3.07673 -0.00627898 8.89264 1.40053e-17 2064.37 0.99839
-73 35.5238 2.71278 1.67169 -0.518913 -0.991505 2.91335 -0.00972096 8.90303 1.51457e-17 2065.85 0.998371
-74 41.2889 2.70584 4.97483 0.914448 -3.14184 -4.73119 -0.0023826 8.91904 1.57458e-17 2070.82 0.998348
-75 45.1344 8.14842 4.98305 2.61557 0.432335 -1.98828 -0.00168304 8.87403 1.40261e-17 2061.39 0.998396
-76 39.37 8.13671 1.66855 1.19496 -3.58442 1.81421 2.97343e-05 8.88467 1.44502e-17 2064.02 0.998382
-77 35.5208 2.71938 8.31847 -1.50285 1.26815 1.02575 0.000640853 8.90499 1.53834e-17 2068.47 0.998362
-78 41.2835 2.71328 11.6362 -1.00256 -0.908311 -1.56763 -0.00582454 8.88276 1.40186e-17 2062.36 0.998399
-79 45.1276 8.1544 11.6464 0.163209 2.55554 1.7849 0.000255738 8.91306 1.55778e-17 2070.11 0.998344
-80 39.3688 8.13617 8.3059 1.01294 -3.74367 -3.00544 -0.00691053 8.89552 1.451e-17 2064.85 0.99838
-81 35.5321 2.71517 14.9718 2.41432 -0.1791 1.63409 0.00291594 8.88172 1.42941e-17 2064 0.998385
-82 41.3016 2.71166 18.3025 5.0731 -1.33693 3.13915 -0.00594711 8.8985 1.46932e-17 2065.69 0.99837
-83 45.1273 8.14766 18.3098 0.201245 0.145298 5.56297 0.00330294 8.88449 1.43221e-17 2064.67 0.998385
-84 39.3587 8.15221 14.9672 -2.50297 1.83665 0.0115848 0.00614772 8.86305 1.3806e-17 2060.72 0.998401
-85 35.5292 2.70711 21.6144 1.48473 -2.83807 -1.50673 0.000109358 8.89196 1.44325e-17 2065.58 0.998387
-86 41.2844 2.71446 24.9398 -0.678037 -0.320464 -1.89188 0.00509019 8.88995 1.48895e-17 2066.22 0.998363
-87 45.1105 8.14823 24.9599 -5.38855 0.372702 4.99343 0.00957499 8.86043 1.33243e-17 2060.88 0.998417
-88 39.3777 8.16298 21.6196 3.84718 5.29928 0.156873 0.00456659 8.88895 1.45471e-17 2065.89 0.998379
-89 35.5311 2.72571 28.2786 1.67722 3.27687 2.41385 0.00201156 8.89865 1.46006e-17 2067.41 0.998375
-90 41.2904 2.71112 31.5895 1.54915 -1.52557 -2.67697 0.00441629 8.88228 1.39923e-17 2064.44 0.998398
-91 45.1192 8.14289 31.589 -2.71446 -1.37513 -2.82918 -0.0012747 8.87447 1.3431e-17 2061.57 0.9984
-92 39.3704 8.13591 28.2762 1.49811 -3.73702 1.53178 -0.00338486 8.87312 1.3253e-17 2060.83 0.998413
-93 35.5191 2.71425 34.9238 -2.15669 -0.480817 0.0684872 0.00152298 8.88354 1.42662e-17 2064.09 0.998388
-94 41.2835 2.69948 38.2457 -0.897195 -5.4328 -1.28221 0.00426798 8.90333 1.54912e-17 2068.89 0.998358
-95 45.1279 8.15998 38.226 0.473902 4.35522 -7.9608 0.00183455 8.86925 1.43525e-17 2061.13 0.998379
-96 39.3755 8.13278 34.9299 3.01954 -4.83062 2.13677 0.00197641 8.88476 1.38332e-17 2064.45 0.998389
-97 47.0541 2.71525 1.66821 2.34584 -0.139529 1.82854 -0.00906106 8.88625 1.39393e-17 2062.42 0.998395
-98 52.8121 2.71606 5.01361 1.36435 0.123863 8.16513 -0.00431462 8.89379 1.38908e-17 2065.03 0.998393
-99 56.6456 8.15227 4.9766 -1.05619 1.89227 -4.13576 -0.00605353 8.89133 1.47726e-17 2064.14 0.998373
-100 50.8859 8.1355 1.66403 -0.525559 -3.82983 0.376907 0.000286309 8.89189 1.44619e-17 2065.61 0.998379
-101 47.0411 2.71367 8.32026 -1.96526 -0.61307 1.67728 0.00629952 8.8889 1.44412e-17 2066.25 0.99838
-102 52.82 2.72763 11.6442 4.04996 3.92461 1.15299 -0.00268035 8.88876 1.37108e-17 2064.31 0.998399
-103 56.6372 8.1371 11.6388 -3.86563 -3.43302 -0.866323 0.00982497 8.88012 1.43995e-17 2065.14 0.998378
-104 50.9031 8.13367 8.32249 5.27251 -4.49677 2.45289 0.014388 8.85273 1.30784e-17 2060.27 0.998423
-105 47.0562 2.70786 14.9624 3.09518 -2.71049 -1.47958 -0.00752317 8.89495 1.47022e-17 2064.6 0.998374
-106 52.8101 2.72591 18.2914 0.800918 3.38582 -0.59856 -0.00972106 8.90391 1.42951e-17 2066.04 0.998378
-107 56.6423 8.14168 18.2831 -2.21677 -1.70711 -3.3781 -0.00289935 8.90915 1.47017e-17 2068.6 0.998368
-108 50.8855 8.14468 14.9469 -0.672342 -0.839209 -6.63536 0.00462976 8.89195 1.39746e-17 2066.54 0.998395
-109 47.0506 2.70628 21.6278 1.025 -3.02945 2.73128 0.000656947 8.91397 1.52051e-17 2070.39 0.998354
-110 52.8177 2.72301 24.9577 3.24109 2.51153 4.07349 -0.00389265 8.88018 1.3782e-17 2062.23 0.998399
-111 56.6519 8.15602 24.9506 1.10151 3.04639 1.70406 0.00366907 8.87107 1.39992e-17 2061.9 0.998387
-112 50.8869 8.15321 21.6201 -0.291587 2.10071 0.139985 -0.0078361 8.89175 1.41436e-17 2063.85 0.998387
-113 47.0539 2.71654 28.2534 2.09857 0.123981 -5.94988 0.00925789 8.88854 1.43228e-17 2066.8 0.998381
-114 52.8108 2.69213 31.5902 0.851279 -7.80074 -2.47168 0.0130616 8.91315 1.59867e-17 2072.85 0.998334
-115 56.6432 8.13807 31.602 -1.96403 -3.01291 1.49367 -0.00787673 8.88883 1.41617e-17 2063.22 0.998387
-116 50.8901 8.14841 28.2848 0.872589 0.512113 4.53348 0.00255709 8.87683 1.36795e-17 2062.88 0.998402
-117 47.0591 2.71955 34.9257 3.88945 1.30137 0.777811 -0.0128684 8.8834 1.34965e-17 2061 0.998413
-118 52.8038 2.71231 38.2656 -1.48254 -1.09726 5.31998 -0.00148846 8.88697 1.40752e-17 2064.18 0.998391
-119 56.65 8.15841 38.252 0.544854 3.90944 0.89371 0.00160867 8.89616 1.49976e-17 2066.8 0.998367
-120 50.8861 8.15282 34.9336 -0.416086 1.89598 3.41104 -0.00167175 8.88657 1.42511e-17 2064.06 0.998385
-121 58.5665 2.72207 1.65593 -1.00642 2.04115 -2.16097 0.00531857 8.91319 1.54872e-17 2071.21 0.99835
-122 64.3077 2.72288 4.99087 -7.48016 2.37795 0.697556 0.00231409 8.8917 1.53901e-17 2066.01 0.998359
-123 68.1694 8.16395 4.98802 -0.309135 5.36634 -0.284983 0.00113836 8.91971 1.55032e-17 2071.71 0.998347
-124 62.4136 8.15039 1.67761 1.53153 1.1703 4.8557 0.00332464 8.88436 1.43769e-17 2064.65 0.998394
-125 58.5723 2.69889 8.32638 0.980921 -5.63011 3.66271 -0.00709803 8.90958 1.51446e-17 2067.8 0.998361
-126 64.3281 2.70373 11.6438 -0.493436 -4.05149 0.859284 -0.00279201 8.88744 1.46122e-17 2064.01 0.998381
-127 68.1652 8.12775 11.6261 -1.82627 -6.42945 -5.02604 -0.00940576 8.87772 1.335e-17 2060.53 0.998414
-128 62.4036 8.14165 8.31426 -1.88561 -1.87359 -0.184737 0.00649283 8.88759 1.48404e-17 2066.02 0.99837
-129 58.562 2.72498 14.958 -2.34256 3.02124 -3.09037 -0.00203718 8.87351 1.38723e-17 2061.2 0.998403
-130 64.3252 2.70583 18.2773 -1.571 -3.21082 -5.37821 0.0166601 8.89829 1.59835e-17 2070.46 0.998339
-131 68.1636 8.15058 18.2953 -2.10191 1.11166 0.615936 -7.89103e-05 8.91657 1.59368e-17 2070.79 0.99834
-132 62.4038 8.1445 14.9774 -1.83155 -0.839596 3.34057 -0.00946411 8.89505 1.39135e-17 2064.2 0.998397
-133 58.5744 2.73204 21.6157 1.7626 5.64752 -1.17785 0.000116939 8.86508 1.37731e-17 2059.87 0.998399
-134 64.3306 2.72022 24.963 0.417086 1.41491 6.01345 -0.00646089 8.87961 1.45969e-17 2061.57 0.998381
-135 68.1648 8.15456 24.9452 -1.84822 2.45199 -0.263335 0.0066448 8.91032 1.60416e-17 2070.88 0.99835
-136 62.4037 8.15139 21.6168 -2.01055 1.52965 -0.753625 0.000100982 8.87751 1.39651e-17 2062.51 0.998402
-137 58.5763 2.7132 28.2697 2.58952 -0.937716 -0.59186 0.0101533 8.87786 1.44837e-17 2064.72 0.998383
-138 64.3345 2.72053 31.6006 1.57681 1.49608 0.959609 -0.00120194 8.88267 1.42684e-17 2063.33 0.998392
-139 68.163 8.14805 31.5867 -2.61846 0.461653 -3.47282 -0.00212764 8.90993 1.62218e-17 2068.94 0.998348
-140 62.4076 8.15265 28.2693 -0.701643 1.8018 -0.802165 -0.00610562 8.89342 1.44331e-17 2064.57 0.998384
-141 58.5738 2.70463 34.9255 1.76953 -3.76172 0.660372 -0.000532962 8.87177 1.3852e-17 2061.15 0.998404
-142 64.3381 2.71554 38.2484 2.78565 0.0728195 -0.520922 -0.00237049 8.88347 1.40253e-17 2063.25 0.998394
-143 68.16 8.14316 38.2363 -3.47293 -1.41406 -4.42541 0.000488986 8.89279 1.52076e-17 2065.84 0.998371
-144 62.4173 8.14874 34.935 2.64681 0.562648 4.03704 0.0120004 8.89042 1.53884e-17 2067.79 0.998356
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-734 6.73279 57.0296 24.96 4.05021 -0.0591225 5.00218 -0.000868873 8.88276 1.45098e-17 2063.42 0.99838
-735 10.5588 62.471 24.9473 -0.803301 3.13787 0.723049 -0.00330691 8.91892 1.55255e-17 2070.6 0.998351
-736 4.78916 62.4536 21.6214 -3.86783 -2.41875 0.81779 -0.00581113 8.90119 1.47891e-17 2066.29 0.998375
-737 0.958344 57.0249 28.2672 -0.709576 -1.50513 -1.47891 0.00352394 8.89686 1.43123e-17 2067.35 0.998384
-738 6.71574 57.0111 31.596 -1.84395 -6.18221 -0.411788 0.00537459 8.90698 1.51356e-17 2069.9 0.998364
-739 10.5604 62.4544 31.6066 -0.448039 -2.15669 3.06962 -0.00265388 8.90263 1.51062e-17 2067.27 0.998371
-740 4.80988 62.4543 28.2801 2.88349 -2.31406 2.93139 0.0068331 8.91536 1.566e-17 2071.99 0.998351
-741 0.961247 57.0289 34.9233 0.319356 -0.249444 -0.0117266 0.00174627 8.88981 1.41035e-17 2065.48 0.99838
-742 6.73049 57.0359 38.2502 3.30325 1.91392 0.169749 0.00176038 8.89885 1.49279e-17 2067.41 0.998364
-743 10.5643 62.4655 38.2617 0.911697 1.51696 4.10161 0.00715282 8.90691 1.53446e-17 2070.26 0.99836
-744 4.80255 62.463 34.9235 0.701071 0.56768 0.046081 0.00399147 8.88385 1.4666e-17 2064.69 0.998377
-745 12.4896 57.0251 1.67089 2.34433 -1.63944 2.61347 0.0037169 8.87837 1.42754e-17 2063.46 0.998391
-746 18.2359 57.0339 4.99525 -2.2665 1.43528 1.98988 0.00216222 8.90015 1.50139e-17 2067.77 0.998363
-747 22.0627 62.4539 4.98913 -7.02022 -2.41595 0.0302152 0.00686845 8.86823 1.45671e-17 2061.98 0.998387
-748 16.3357 62.4741 1.6553 4.37426 4.45282 -2.71058 0.0074014 8.88981 1.56976e-17 2066.69 0.998352
-749 12.4801 57.034 8.32771 -0.477731 1.3073 4.118 -0.00951853 8.89214 1.3816e-17 2063.57 0.998392
-750 18.2433 57.0449 11.6465 0.240329 5.0429 1.80389 -0.00114797 8.88322 1.34318e-17 2063.45 0.998407
-751 22.0781 62.4603 11.6409 -1.77292 -0.25729 -0.117657 -0.00171546 8.89401 1.43747e-17 2065.63 0.998383
-752 16.334 62.4642 8.33043 3.82558 0.994243 5.14854 -0.00737399 8.88352 1.37912e-17 2062.19 0.9984
-753 12.4803 57.0355 14.9692 -0.490496 1.94576 0.661442 -0.0055015 8.8939 1.43739e-17 2064.81 0.998378
-754 18.2393 57.0163 18.2787 -0.887497 -4.49559 -4.83056 -0.00220288 8.9047 1.51742e-17 2067.81 0.998362
-755 22.0868 62.4711 18.2968 1.15885 3.18915 1.22897 -0.00424462 8.91424 1.52176e-17 2069.4 0.998361
-756 16.3348 62.4463 14.9667 4.04153 -4.99824 -0.229181 -0.00961137 8.88413 1.34827e-17 2061.85 0.99841
-757 12.478 57.0259 21.6148 -1.3726 -1.18207 -1.43777 0.00184193 8.88809 1.4482e-17 2065.13 0.998382
-758 18.2327 57.0187 24.9419 -3.35191 -3.64222 -1.12934 0.00365133 8.89401 1.4887e-17 2066.77 0.998371
-759 22.0891 62.4541 24.9554 1.88029 -2.29635 3.44322 -0.00646979 8.91519 1.55844e-17 2069.13 0.998359
-760 16.3279 62.464 21.6277 1.69932 0.958179 2.84556 0.00258444 8.86697 1.38294e-17 2060.79 0.998404
-761 12.4811 57.0231 28.2737 -0.311245 -2.3182 0.746857 0.00257494 8.88917 1.46345e-17 2065.52 0.99838
-762 18.2473 57.0176 31.5817 1.44311 -4.14774 -5.12972 0.00372302 8.87518 1.41736e-17 2062.78 0.998393
-763 22.0846 62.4691 31.6117 0.37686 2.67292 4.69593 -0.00188083 8.89066 1.48093e-17 2064.89 0.998379
-764 16.3087 62.4671 28.2842 -4.48885 2.0948 4.22633 0.000606912 8.90491 1.52508e-17 2068.45 0.998363
-765 12.4831 57.0137 34.9086 0.413675 -5.42296 -4.84664 0.00490007 8.89251 1.43827e-17 2066.72 0.998387
-766 18.2516 57.0245 38.2508 2.98 -1.74926 0.540619 0.00511837 8.89624 1.49609e-17 2067.56 0.998371
-767 22.0842 62.4643 38.254 0.371679 1.1158 1.51563 -0.00315705 8.87541 1.41395e-17 2061.37 0.998403
-768 16.3317 62.4611 34.9202 2.96002 -0.0180727 -1.06185 0.000230953 8.89741 1.48814e-17 2066.77 0.998378
-769 24.0082 57.0315 1.65995 1.56353 0.482918 -0.992518 0.00316907 8.91013 1.55428e-17 2070.1 0.998354
-770 29.7637 57.0091 4.98164 -0.294415 -6.90631 -2.5297 -0.0164385 8.89602 1.43293e-17 2062.93 0.99839
-771 33.5958 62.4629 4.99257 -3.20773 0.58065 1.21512 -0.0100935 8.90438 1.46413e-17 2066.05 0.998383
-772 27.8425 62.4596 1.67747 -0.570032 -0.542706 4.88543 0.00873144 8.88762 1.49008e-17 2066.5 0.998371
-773 24.003 57.0336 8.30769 -0.154199 1.0441 -2.59261 0.00137494 8.88717 1.43056e-17 2064.83 0.998386
-774 29.7752 57.0363 11.6302 3.58555 2.17652 -3.64548 -0.00651263 8.88836 1.38745e-17 2063.41 0.998392
-775 33.5951 62.4705 11.6619 -3.307 3.08185 6.88758 -0.00628619 8.89358 1.44066e-17 2064.57 0.998385
-776 27.8515 62.4682 8.33007 2.41846 2.45599 4.99593 0.00237434 8.89897 1.53885e-17 2067.56 0.998357
-777 23.9983 57.0259 14.9581 -1.80901 -1.24883 -3.03151 -0.00895306 8.87258 1.36747e-17 2059.53 0.998402
-778 29.7768 57.0221 18.3111 3.98263 -2.47568 6.03443 0.00203137 8.87422 1.30737e-17 2062.21 0.99842
-779 33.6147 62.4673 18.2941 3.15737 1.97105 0.318261 -0.00902439 8.90716 1.44849e-17 2066.88 0.998374
-780 27.8528 62.4637 14.9683 2.85962 0.836972 0.374717 0.0058386 8.88953 1.46132e-17 2066.29 0.998376
-781 24.0076 57.0377 21.6179 1.41638 2.62491 -0.637643 -0.00269578 8.90829 1.52987e-17 2068.47 0.998358
-782 29.766 57.0222 24.9362 0.648651 -2.43583 -3.0354 0.00763395 8.90037 1.49694e-17 2068.97 0.998366
-783 33.5961 62.461 24.9587 -2.97645 -0.186503 4.37411 -0.000893649 8.89149 1.45927e-17 2065.27 0.998381
-784 27.8554 62.4574 21.6058 3.71779 -1.22593 -4.55163 -0.00286841 8.88146 1.43938e-17 2062.72 0.998392
-785 24.0079 57.0221 28.2634 1.43937 -2.5517 -2.57496 0.00505635 8.89726 1.52274e-17 2067.77 0.998363
-786 29.7604 57.0262 31.5955 -1.39503 -1.16612 -0.69628 0.000537839 8.8862 1.42504e-17 2064.45 0.998396
-787 33.6043 62.4468 31.6085 -0.31399 -4.87282 3.63817 5.39536e-06 8.89823 1.51066e-17 2066.9 0.99837
-788 27.8568 62.4525 28.2798 4.26653 -2.82275 2.81023 0.00394158 8.91581 1.62061e-17 2071.48 0.998335
-789 24.0154 57.0348 34.9131 4.02074 1.68396 -3.36794 0.00536495 8.90341 1.57564e-17 2069.15 0.998342
-790 29.7633 57.035 38.2346 -0.431926 1.78101 -4.84647 -0.00475008 8.8867 1.42624e-17 2063.43 0.998394
-791 33.6046 62.4608 38.2541 -0.191989 -0.21668 1.5798 -0.00135798 8.88312 1.42653e-17 2063.39 0.998394
-792 27.8442 62.4586 34.9187 -0.0266139 -0.821343 -1.628 -0.00575749 8.87834 1.34736e-17 2061.43 0.998414
-793 35.5317 57.0266 1.66307 2.06645 -1.04729 -0.00954402 0.0213099 8.88434 1.50352e-17 2068.47 0.998369
-794 41.2856 57.0237 4.99799 -0.198747 -2.02267 2.96405 -0.000630858 8.8922 1.47372e-17 2065.48 0.998373
-795 45.1303 62.45 4.98911 1.14698 -3.5946 0.0518694 -0.000471365 8.89863 1.47587e-17 2066.88 0.998375
-796 39.3527 62.4603 1.66013 -4.43314 -0.229741 -0.954711 -0.0121743 8.90141 1.50905e-17 2064.98 0.998377
-797 35.5268 57.0332 8.30594 0.542041 1.02016 -3.07064 0.00179149 8.88668 1.41836e-17 2064.82 0.998385
-798 41.2832 57.0221 11.6406 -1.14032 -2.60234 -0.101635 -0.00278702 8.8958 1.43656e-17 2065.78 0.998383
-799 45.1251 62.4614 11.6348 -0.587466 0.0515898 -2.17976 0.00377234 8.89793 1.48311e-17 2067.64 0.998366
-800 39.363 62.4532 8.3194 -1.11597 -2.60012 1.44824 -0.000397873 8.90638 1.48615e-17 2068.54 0.998371
-801 35.5221 57.043 14.9738 -1.09083 4.29177 2.04934 0.00965318 8.89824 1.42137e-17 2068.95 0.998378
-802 41.2821 57.0331 18.2878 -1.46813 1.12769 -1.78362 -0.00471811 8.90315 1.44866e-17 2066.94 0.998374
-803 45.1261 62.4449 18.284 -0.284506 -5.40689 -3.15345 -0.000228071 8.88533 1.42861e-17 2064.1 0.998381
-804 39.362 62.4669 14.9738 -1.22635 1.85539 2.35631 -0.0100838 8.88528 1.35925e-17 2061.99 0.998406
-805 35.5103 57.03 21.6086 -4.92024 0.124924 -3.56512 -0.0023335 8.89522 1.39111e-17 2065.75 0.99839
-806 41.2961 57.0327 24.9603 3.33195 0.895858 4.81428 0.00769187 8.91297 1.55174e-17 2071.67 0.998357
-807 45.1351 62.462 24.9411 2.78142 0.12678 -1.42017 0.00069826 8.88284 1.43373e-17 2063.77 0.99839
-808 39.358 62.4533 21.6231 -2.85687 -2.64902 1.3651 0.000505202 8.86236 1.35009e-17 2059.37 0.99841
-809 35.5401 57.0408 28.2741 4.7638 3.77684 1.00443 -0.00440867 8.90205 1.51308e-17 2066.77 0.998366
-810 41.3085 57.0273 31.5971 7.33991 -0.846319 -0.0649489 -0.00475074 8.91582 1.6293e-17 2069.63 0.998351
-811 45.137 62.4524 31.6079 3.32363 -2.91998 3.49129 0.0068809 8.90668 1.55704e-17 2070.16 0.998361
-812 39.3721 62.4545 28.2832 2.04309 -2.33392 3.87026 0.0075098 8.88661 1.4836e-17 2066.02 0.998383
-813 35.5081 57.0345 34.9343 -5.80595 1.51298 3.60688 0.00107399 8.8951 1.54413e-17 2066.46 0.998366
-814 41.2985 57.0287 38.2487 4.07507 -0.381529 -0.436914 -0.00913195 8.90138 1.49692e-17 2065.62 0.998381
-815 45.1201 62.4578 38.244 -2.17081 -1.04451 -1.83378 0.00932072 8.9026 1.54169e-17 2069.81 0.998361
-816 39.3669 62.4638 34.9016 0.181003 0.771198 -7.22752 0.00623447 8.94841 1.77454e-17 2078.9 0.998303
-817 47.0436 57.028 1.66601 -1.22106 -0.660071 0.881331 0.00462855 8.89553 1.43499e-17 2067.3 0.998379
-818 52.8109 57.0265 4.98965 1.01807 -1.08078 0.269311 0.00103313 8.89448 1.42891e-17 2066.32 0.998373
-819 56.6549 62.4642 4.98469 2.08839 1.26286 -1.50548 0.00200634 8.87643 1.38711e-17 2062.68 0.998392
-820 50.8764 62.4532 1.66404 -3.85268 -2.70981 0.351366 0.00112311 8.86896 1.3389e-17 2060.9 0.998409
-821 47.0406 57.0323 8.31171 -2.22184 0.724679 -1.21852 -0.00353599 8.8808 1.37848e-17 2062.43 0.9984
-822 52.8136 57.038 11.63 1.88542 2.7599 -3.56167 0.00385908 8.90145 1.45684e-17 2068.4 0.998366
-823 56.6558 62.4614 11.6554 2.41576 0.0920269 4.6206 0.00275967 8.89331 1.40353e-17 2066.43 0.998389
-824 50.8831 62.4633 8.31405 -1.55284 0.766064 -0.359515 0.00833812 8.87891 1.43113e-17 2064.56 0.998379
-825 47.0449 57.0287 14.9709 -0.733878 -0.307107 1.32474 -0.00815707 8.89059 1.39051e-17 2063.53 0.998397
-826 52.8065 57.0269 18.301 -0.545727 -0.929532 2.60968 0.000859158 8.88925 1.41546e-17 2065.17 0.998381
-827 56.663 62.4593 18.2807 4.75471 -0.670766 -4.14679 0.00453483 8.89302 1.45439e-17 2066.75 0.99837
-828 50.8902 62.456 14.9563 0.797227 -1.80405 -3.61031 -0.00496227 8.88493 1.37604e-17 2063.01 0.998398
-829 47.0387 57.036 21.6236 -2.75942 2.01118 1.42974 0.00680553 8.89474 1.45365e-17 2067.6 0.998378
-830 52.8172 57.0282 24.9319 3.12288 -0.554613 -4.41709 0.00381051 8.88745 1.41022e-17 2065.41 0.998389
-831 56.6536 62.4615 24.9456 1.68328 -0.0376335 0.00100827 -0.00251788 8.89661 1.45414e-17 2066.02 0.998377
-832 50.8927 62.4669 21.627 1.69316 1.95112 2.51577 -0.00815832 8.87825 1.3202e-17 2060.9 0.998415
-833 47.0439 57.0437 28.2859 -1.19059 4.63676 4.83447 0.0014024 8.91177 1.62769e-17 2070.08 0.998334
-834 52.8143 57.0186 31.5987 2.10965 -3.82578 0.424156 -0.00908663 8.87751 1.37e-17 2060.55 0.998405
-835 56.6576 62.4693 31.584 3.08857 2.73912 -4.46607 0.00319937 8.90226 1.56847e-17 2068.44 0.998351
-836 50.8856 62.4608 28.2759 -0.648139 -0.0940452 1.51503 -0.0065427 8.8925 1.42717e-17 2064.28 0.998392
-837 47.0467 57.0276 34.9252 -0.1471 -0.758124 0.633387 0.00552263 8.88217 1.44953e-17 2064.65 0.998387
-838 52.8075 57.0277 38.2459 -0.161712 -0.718688 -1.1838 -0.00784872 8.8834 1.34436e-17 2062.07 0.998406
-839 56.6613 62.4675 38.2461 4.19978 2.12441 -1.23322 0.00179645 8.8714 1.37649e-17 2061.57 0.998399
-840 50.9014 62.4743 34.9313 4.48184 4.25627 2.58986 0.00621484 8.90209 1.50207e-17 2069.04 0.998363
-841 58.5724 57.0375 1.66603 1.04367 2.5318 1.07771 0.00198975 8.89218 1.40465e-17 2066.03 0.99838
-842 64.3285 57.0342 4.98742 -0.388221 1.35297 -0.409971 0.00186699 8.89549 1.40157e-17 2066.71 0.998385
-843 68.1624 62.4694 4.9928 -2.6577 2.75537 1.3342 0.0012782 8.90717 1.51568e-17 2069.07 0.998356
-844 62.4026 62.4735 1.67158 -2.28602 4.06135 2.9846 -0.00179834 8.8866 1.40349e-17 2064.04 0.998388
-845 58.5614 57.01 8.29764 -2.52538 -6.61939 -5.86067 -0.0056066 8.87401 1.31004e-17 2060.54 0.998418
-846 64.3119 57.0288 11.6328 -5.99274 -0.269557 -2.72951 -0.000195048 8.88561 1.42483e-17 2064.17 0.998377
-847 68.1663 62.4722 11.6508 -1.35068 3.67738 3.29998 0.00107641 8.88949 1.47805e-17 2065.27 0.998379
-848 62.4139 62.4543 8.32069 1.57479 -2.26821 1.85893 -0.00164572 8.88178 1.37837e-17 2063.04 0.998403
-849 58.5818 57.0332 14.9516 4.27286 1.06471 -5.11484 0.00896614 8.88792 1.40382e-17 2066.61 0.998387
-850 64.3313 57.0303 18.2859 0.457156 0.178418 -2.3746 -0.00129018 8.90022 1.45753e-17 2067.04 0.998374
-851 68.1796 62.4678 18.3012 2.94517 2.25786 2.59278 0.0100228 8.90602 1.55259e-17 2070.69 0.998355
-852 62.3942 62.4571 14.9681 -4.91757 -1.32325 0.292774 -0.000128508 8.9114 1.49853e-17 2069.67 0.99837
-853 58.5787 57.0334 21.6135 3.20573 1.1781 -2.06027 -0.00827263 8.88854 1.41431e-17 2063.07 0.998391
-854 64.327 57.0252 24.9396 -0.838428 -1.50218 -1.83401 -0.00485235 8.89659 1.47156e-17 2065.52 0.998374
-855 68.1679 62.4669 24.9494 -0.843613 1.85075 1.35389 -0.00692744 8.89051 1.43461e-17 2063.78 0.998389
-856 62.4184 62.4595 21.6161 2.91744 -0.606852 -1.05663 -0.00392055 8.88682 1.42624e-17 2063.63 0.998393
-857 58.5588 57.0334 28.271 -3.34577 1.1854 -0.0224399 0.00771284 8.89652 1.51807e-17 2068.18 0.998357
-858 64.3341 57.0258 31.5897 1.43551 -1.4527 -2.68301 0.000913701 8.8766 1.38379e-17 2062.48 0.998398
-859 68.1615 62.4627 31.5923 -2.86182 0.462332 -1.75908 -0.00512585 8.89213 1.39548e-17 2064.5 0.998396
-860 62.4037 62.4668 28.2756 -1.85618 2.02882 1.35579 0.00568862 8.90264 1.53219e-17 2069.05 0.998358
-861 58.574 57.025 34.9325 1.76296 -1.56466 3.00605 -0.00638024 8.90166 1.43977e-17 2066.27 0.998375
-862 64.3368 57.0249 38.2697 2.45934 -1.67951 6.69089 -0.00223205 8.86406 1.29211e-17 2059.15 0.998419
-863 68.1598 62.4688 38.2404 -3.60844 2.59669 -3.19135 -0.00432237 8.86403 1.29378e-17 2058.69 0.99842
-864 62.4131 62.4592 34.926 1.16614 -0.646852 1.00222 0.000288093 8.893 1.4095e-17 2065.84 0.998383
-ITEM: TIMESTEP
-4
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.960887 2.72927 1.65741 0.182659 3.55443 -1.51114 0.00126639 8.88495 1.42039e-16 2064.54 0.997852
-2 6.71959 2.71208 4.97846 -0.614118 -0.939013 -2.51337 -0.00158957 8.9023 1.51883e-16 2067.63 0.997816
-3 10.5507 8.14386 4.99492 -2.86616 -0.899399 1.61993 0.0109249 8.88458 1.45037e-16 2066.52 0.997841
-4 4.81157 8.1462 1.66962 2.62395 -0.26723 1.65678 -0.00622036 8.91109 1.49507e-16 2068.51 0.997823
-5 0.969879 2.7084 8.31269 2.55453 -1.82132 -0.335572 0.00175815 8.88134 1.4536e-16 2063.88 0.997847
-6 6.71482 2.70038 11.634 -1.50885 -3.71428 -1.68487 0.00657506 8.91545 1.6018e-16 2072.17 0.997788
-7 10.5513 8.14603 11.6435 -2.62569 -0.315728 0.638493 0.00481005 8.88248 1.45179e-16 2064.77 0.997843
-8 4.80497 8.15405 8.32023 1.10754 1.90588 1.30637 0.000935841 8.86781 1.34661e-16 2060.82 0.997879
-9 0.93825 2.72072 14.9526 -5.37943 1.16275 -3.65481 -0.00067407 8.89984 1.50939e-16 2067.3 0.997831
-10 6.71575 2.71594 18.3031 -1.36717 -0.0381866 2.34556 0.00562864 8.90158 1.5426e-16 2069.01 0.997814
-11 10.5304 8.13688 18.2847 -7.75084 -2.57641 -2.16041 0.00222231 8.90409 1.54423e-16 2068.83 0.997806
-12 4.80192 8.14002 14.9733 0.219932 -2.02421 1.55297 0.00937952 8.88502 1.41458e-16 2066.28 0.997854
-13 0.968841 2.71161 21.6276 2.0981 -0.96598 2.11113 -0.0130547 8.90077 1.4675e-16 2064.86 0.997852
-14 6.70228 2.7124 24.9436 -4.88585 -0.854438 -0.395861 -0.00136525 8.88117 1.42164e-16 2063.17 0.997861
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-742 6.73376 57.0378 38.2504 3.27388 1.84851 0.223583 0.00361133 8.90224 1.49818e-16 2068.73 0.997815
-743 10.5653 62.4669 38.2658 0.917563 1.46127 4.05618 0.00634115 8.90581 1.54603e-16 2070.07 0.997807
-744 4.80321 62.4634 34.9236 0.661653 0.464936 0.0963203 0.00914061 8.88824 1.47449e-16 2066.92 0.997833
-745 12.4918 57.0232 1.67335 2.22188 -1.83225 2.45569 0.00572016 8.86247 1.39655e-16 2060.71 0.997864
-746 18.2334 57.0352 4.99723 -2.45079 1.30924 1.97961 0.00221035 8.90034 1.4938e-16 2068.02 0.997816
-747 22.0557 62.4516 4.98929 -7.00414 -2.27957 0.159706 0.0054587 8.86858 1.43089e-16 2061.95 0.997857
-748 16.3403 62.4785 1.65247 4.52076 4.38088 -2.82823 0.00789909 8.88003 1.53556e-16 2064.92 0.997814
-749 12.4796 57.0355 8.33174 -0.504685 1.52122 4.03312 -0.00743081 8.89645 1.37273e-16 2065.13 0.997853
-750 18.2435 57.0499 11.6483 0.194354 4.99887 1.82435 -0.00230832 8.88848 1.34935e-16 2064.52 0.997869
-751 22.0762 62.4603 11.6407 -1.85952 -0.0680279 -0.20941 -0.00337007 8.89469 1.43427e-16 2065.63 0.997842
-752 16.3379 62.4653 8.33555 3.83839 1.03696 5.12493 -0.00334525 8.87957 1.36871e-16 2062.41 0.997869
-753 12.4796 57.0377 14.9697 -0.64197 2.26734 0.524715 -0.00796337 8.8785 1.39429e-16 2061.21 0.99785
-754 18.2384 57.0118 18.2738 -0.911355 -4.52092 -4.87063 -0.00132138 8.90983 1.52632e-16 2069.29 0.997812
-755 22.088 62.4742 18.2981 1.24019 3.07053 1.31988 -0.00241536 8.90594 1.51501e-16 2068.23 0.997813
-756 16.3388 62.4413 14.9666 4.0028 -4.98987 -0.0908596 -0.00825784 8.88993 1.35066e-16 2063.57 0.997875
-757 12.4766 57.0247 21.6134 -1.42806 -1.17859 -1.44589 0.00222538 8.87974 1.43739e-16 2063.64 0.997847
-758 18.2295 57.0152 24.9406 -3.23053 -3.45351 -1.29646 0.00519112 8.91126 1.51522e-16 2070.98 0.997816
-759 22.0909 62.4518 24.9591 1.81136 -2.2804 3.69839 -0.012971 8.90784 1.53532e-16 2066.39 0.997817
-760 16.3296 62.465 21.6305 1.76511 1.0316 2.79135 0.00457931 8.85963 1.35745e-16 2059.85 0.997879
-761 12.4809 57.0208 28.2746 -0.244098 -2.29857 0.894215 -0.00133229 8.89291 1.47283e-16 2065.68 0.99784
-762 18.2489 57.0137 31.5765 1.59793 -3.91678 -5.21936 -0.00411954 8.88083 1.39723e-16 2062.52 0.997861
-763 22.0849 62.4718 31.6165 0.313179 2.7084 4.79053 -8.77736e-05 8.87766 1.45184e-16 2062.7 0.997847
-764 16.3043 62.4693 28.2885 -4.44678 2.18661 4.34054 0.00384747 8.89887 1.52393e-16 2068.06 0.997816
-765 12.4833 57.0082 34.9037 0.238233 -5.47489 -4.8783 0.000626579 8.88203 1.43233e-16 2063.78 0.997851
-766 18.2547 57.0227 38.2515 3.03088 -1.76002 0.640412 0.00693885 8.89816 1.49443e-16 2068.56 0.997822
-767 22.0846 62.4653 38.2556 0.334714 0.968081 1.61608 3.90298e-05 8.87581 1.40289e-16 2062.33 0.997872
-768 16.3347 62.4612 34.9191 3.01035 0.0865182 -1.06094 0.00481931 8.89355 1.49137e-16 2067.13 0.997833
-769 24.01 57.0319 1.65887 1.76651 0.475718 -1.07635 0.00479778 8.90225 1.54497e-16 2068.98 0.997804
-770 29.7633 57.0025 4.97903 -0.431932 -6.61575 -2.60518 -0.0192089 8.91224 1.44036e-16 2065.99 0.997848
-771 33.5926 62.4634 4.99379 -3.24287 0.498101 1.22332 -0.00702115 8.90599 1.48187e-16 2067.25 0.997838
-772 27.8418 62.4591 1.68231 -0.666958 -0.512783 4.8336 0.0112221 8.88731 1.489e-16 2067.17 0.997826
-773 24.003 57.0347 8.30519 -0.0345058 1.05928 -2.49494 0.00142295 8.8811 1.4159e-16 2063.76 0.997851
-774 29.7788 57.0384 11.6266 3.50845 2.03872 -3.64968 -0.0120584 8.89407 1.38387e-16 2063.65 0.997857
-775 33.5917 62.4737 11.6688 -3.45281 3.15154 6.87833 -0.00295899 8.89312 1.44804e-16 2065.38 0.997846
-776 27.854 62.4707 8.33488 2.46 2.44847 4.8116 0.0033923 8.91272 1.55464e-16 2070.91 0.997802
-777 23.9968 57.0247 14.9549 -1.57146 -1.16031 -3.21487 -0.0151929 8.87465 1.3348e-16 2058.84 0.99788
-778 29.7808 57.0194 18.3172 3.94524 -2.62026 6.16722 0.000603146 8.8599 1.29444e-16 2059.06 0.997898
-779 33.6178 62.4692 18.2946 3.04376 1.89593 0.478162 -0.0136446 8.90937 1.44953e-16 2066.57 0.997832
-780 27.8556 62.4647 14.9686 2.87169 0.937633 0.306204 0.00290904 8.89136 1.45772e-16 2066.26 0.997834
-781 24.009 57.0406 21.6172 1.34332 2.83365 -0.666604 -0.000383859 8.89609 1.50827e-16 2066.57 0.997815
-782 29.7667 57.0197 24.933 0.715906 -2.48253 -3.19896 0.0100384 8.88628 1.48423e-16 2066.7 0.997822
-783 33.5931 62.4608 24.9629 -3.03596 -0.23339 4.24808 -0.00145603 8.88921 1.44891e-16 2064.87 0.997842
-784 27.8591 62.4561 21.6014 3.75379 -1.22532 -4.44932 0.00164756 8.88765 1.43861e-16 2065.19 0.997853
-785 24.0095 57.0194 28.2607 1.57298 -2.72342 -2.64349 0.00559574 8.87904 1.48502e-16 2064.21 0.997827
-786 29.759 57.025 31.5949 -1.44707 -1.27389 -0.637158 -0.00284318 8.88624 1.41857e-16 2063.94 0.99786
-787 33.6038 62.4419 31.6122 -0.532066 -4.82308 3.72321 0.00151945 8.89665 1.51062e-16 2067.09 0.997826
-788 27.8611 62.4498 28.2826 4.26875 -2.69622 2.81714 0.00284963 8.92257 1.62873e-16 2072.89 0.997774
-789 24.0196 57.0365 34.9097 4.11217 1.68475 -3.39293 0.0059778 8.89634 1.54501e-16 2067.98 0.997795
-790 29.7627 57.0367 38.2297 -0.534857 1.68343 -4.92256 -0.012043 8.88182 1.39956e-16 2061.04 0.997867
-791 33.6044 62.4607 38.2556 -0.18588 -0.119977 1.48709 -0.00458563 8.88648 1.42055e-16 2063.62 0.997859
-792 27.8443 62.4578 34.9168 0.0760274 -0.769462 -1.90105 0.00430519 8.86816 1.34237e-16 2061.61 0.997884
-793 35.5338 57.0256 1.66309 2.07027 -1.01464 0.0275717 0.014434 8.8907 1.5129e-16 2068.57 0.99782
-794 41.2854 57.0217 5.00076 -0.183174 -2.03903 2.77218 -0.000568997 8.89384 1.47213e-16 2066.05 0.997831
-795 45.1315 62.4466 4.98928 1.14634 -3.42806 0.168197 0.00214134 8.90427 1.49439e-16 2068.84 0.997826
-796 39.3484 62.4599 1.65904 -4.30395 -0.413507 -1.08982 -0.0119269 8.90868 1.51974e-16 2066.78 0.997834
-797 35.5274 57.0341 8.30273 0.66533 0.889469 -3.20654 0.0128135 8.88044 1.43173e-16 2066.04 0.997844
-798 41.2822 57.0196 11.6404 -0.967528 -2.51287 -0.222114 -0.00354318 8.89686 1.44717e-16 2066.05 0.997841
-799 45.1244 62.4615 11.6325 -0.722396 0.0386343 -2.26098 -0.00493453 8.90207 1.48018e-16 2066.87 0.997822
-800 39.3621 62.4507 8.32061 -0.833717 -2.47076 1.21568 -0.00575165 8.91194 1.5025e-16 2068.79 0.997822
-801 35.521 57.0472 14.9757 -1.07661 4.2179 1.96 0.0101303 8.91122 1.46983e-16 2072.01 0.99782
-802 41.2808 57.0341 18.286 -1.28484 1.03976 -1.77498 -0.00284524 8.91351 1.4779e-16 2069.74 0.997822
-803 45.1256 62.4395 18.281 -0.490073 -5.39984 -3.02515 0.00429728 8.88031 1.41904e-16 2064.2 0.997845
-804 39.3609 62.4688 14.9761 -1.10616 1.93789 2.39639 -0.00894473 8.88619 1.35916e-16 2062.62 0.997874
-805 35.5053 57.0303 21.6051 -4.92286 0.282306 -3.47728 -0.000422274 8.89619 1.40382e-16 2066.57 0.997847
-806 41.2994 57.0336 24.9649 3.31564 0.879935 4.63055 0.00516224 8.92592 1.59765e-16 2074.09 0.997793
-807 45.1377 62.462 24.9396 2.66813 -0.0117611 -1.48747 -0.000532809 8.89202 1.44508e-16 2065.66 0.997849
-808 39.3552 62.4506 21.6246 -2.80757 -2.66971 1.45734 0.000734137 8.85659 1.32512e-16 2058.39 0.997889
-809 35.5448 57.0447 28.2752 4.75065 3.88439 1.1344 -0.0079206 8.89258 1.48862e-16 2064.22 0.99783
-810 41.3158 57.0264 31.5969 7.33333 -0.849467 -0.203306 -0.00360629 8.91966 1.65059e-16 2070.9 0.997796
-811 45.1403 62.4497 31.6115 3.30437 -2.73289 3.5692 0.0129137 8.90736 1.5951e-16 2071.79 0.997804
-812 39.374 62.452 28.2871 1.91481 -2.46743 3.91993 0.0109239 8.88444 1.49381e-16 2066.49 0.99784
-813 35.5023 57.0361 34.9379 -5.80332 1.64264 3.59389 0.00219573 8.89036 1.52969e-16 2065.9 0.997825
-814 41.3024 57.0283 38.2483 3.91151 -0.468574 -0.386656 -0.0101627 8.90984 1.51266e-16 2067.41 0.997835
-815 45.1181 62.4568 38.2421 -2.07184 -0.951291 -1.85584 0.0106908 8.90923 1.5753e-16 2071.72 0.997803
-816 39.367 62.4647 34.8944 0.0948146 0.926719 -7.27808 0.00155482 8.93611 1.78819e-16 2075.51 0.997735
-817 47.0423 57.0273 1.66711 -1.33342 -0.728156 1.09939 -0.00112885 8.89866 1.44161e-16 2066.95 0.997835
-818 52.8121 57.0254 4.98994 1.20334 -1.11365 0.288255 0.000523198 8.8874 1.41597e-16 2064.91 0.997835
-819 56.657 62.4654 4.98328 2.13692 1.19365 -1.41048 0.00305239 8.88194 1.38334e-16 2064.28 0.997855
-820 50.8725 62.4504 1.66429 -3.85949 -2.86213 0.249392 -0.00658916 8.86313 1.31146e-16 2058.22 0.997889
-821 47.0382 57.033 8.31076 -2.389 0.662004 -0.950969 -0.0034457 8.88377 1.37713e-16 2063.28 0.997866
-822 52.8154 57.0406 11.6266 1.74984 2.64585 -3.40549 0.00470499 8.91253 1.48483e-16 2071.14 0.99781
-823 56.6583 62.4614 11.66 2.52193 0.0194244 4.60864 0.00398621 8.89438 1.42093e-16 2067.12 0.997844
-824 50.8815 62.4641 8.31354 -1.60288 0.874768 -0.513443 0.00869144 8.8717 1.41675e-16 2063.3 0.997846
-825 47.0441 57.0285 14.9721 -0.744885 -0.263962 1.18317 -0.0110095 8.8948 1.39667e-16 2064.02 0.997861
-826 52.8059 57.026 18.3037 -0.592092 -0.899014 2.71818 -0.0046922 8.89079 1.4137e-16 2064.52 0.997844
-827 56.6679 62.4586 18.2766 4.83674 -0.615053 -4.19631 0.00763843 8.8894 1.44596e-16 2066.85 0.997826
-828 50.8912 62.4542 14.9528 1.03696 -1.76109 -3.50923 -0.00452769 8.90182 1.39844e-16 2066.89 0.997854
-829 47.0361 57.038 21.6251 -2.68829 2.02407 1.46064 0.00665901 8.89762 1.47682e-16 2068.38 0.99783
-830 52.8202 57.0276 24.9274 2.96251 -0.551415 -4.48879 0.00810675 8.89451 1.43018e-16 2068.03 0.997842
-831 56.6553 62.4617 24.9455 1.71957 0.129395 -0.0985868 -0.00320823 8.90233 1.4535e-16 2067.29 0.997832
-832 50.8944 62.4688 21.6292 1.65789 1.92704 2.20577 -0.00735084 8.88212 1.32443e-16 2062.1 0.997885
-833 47.0428 57.0482 28.2907 -1.11477 4.58772 4.8038 0.000999275 8.92317 1.6479e-16 2072.63 0.997774
-834 52.8166 57.0147 31.5991 2.30839 -3.84077 0.399108 -0.00917664 8.86839 1.34061e-16 2058.79 0.997883
-835 56.6609 62.4721 31.5794 3.33095 2.83536 -4.57652 -0.00209582 8.89011 1.53851e-16 2064.94 0.997813
-836 50.8849 62.4604 28.2776 -0.654215 -0.314986 1.67276 -0.00994331 8.89082 1.42857e-16 2063.4 0.997858
-837 47.0466 57.0269 34.926 -0.0968659 -0.732205 0.802063 0.00619733 8.88184 1.45736e-16 2064.93 0.997849
-838 52.8071 57.0271 38.2447 -0.312402 -0.658439 -1.23862 -0.00512491 8.88273 1.34092e-16 2062.7 0.997874
-839 56.6655 62.4695 38.2447 4.18395 2.06006 -1.35991 -0.00194445 8.8766 1.36469e-16 2062.08 0.997869
-840 50.9057 62.4785 34.9342 4.29403 4.20757 2.84136 0.00543523 8.90705 1.52143e-16 2070.14 0.99781
-841 58.5734 57.04 1.66722 0.992035 2.46816 1.19037 0.00385897 8.8966 1.41042e-16 2067.57 0.997834
-842 64.328 57.0356 4.98695 -0.521356 1.38933 -0.473166 0.00482183 8.88656 1.40447e-16 2065.64 0.997844
-843 68.1597 62.4721 4.99411 -2.62366 2.70495 1.31421 0.0004812 8.91442 1.52837e-16 2070.65 0.997802
-844 62.4004 62.4776 1.67465 -2.19896 4.05787 3.07015 -0.00339274 8.88892 1.39865e-16 2064.39 0.997852
-845 58.5589 57.0035 8.29195 -2.49683 -6.53465 -5.69648 -0.00686064 8.89081 1.33084e-16 2064.05 0.997882
-846 64.306 57.0286 11.6302 -5.88541 -0.187422 -2.63008 0.00796958 8.89436 1.43678e-16 2067.97 0.99783
-847 68.165 62.4757 11.6541 -1.38079 3.48906 3.2473 -0.00444841 8.90633 1.49211e-16 2067.87 0.997832
-848 62.4153 62.4521 8.32259 1.42074 -2.19154 1.89477 -0.00298014 8.88466 1.38308e-16 2063.57 0.997868
-849 58.5861 57.0343 14.9462 4.30904 1.06909 -5.42056 0.00223819 8.86904 1.38221e-16 2061.36 0.997858
-850 64.3318 57.0305 18.2836 0.429274 0.217051 -2.32914 -0.00814844 8.89502 1.43731e-16 2064.68 0.997836
-851 68.1825 62.4702 18.3038 2.94987 2.39216 2.59798 0.0104826 8.89693 1.54748e-16 2069.06 0.997805
-852 62.3891 62.4557 14.9684 -5.11126 -1.39974 0.323603 -0.00367309 8.89016 1.47774e-16 2064.6 0.997832
-853 58.5821 57.0345 21.6116 3.41516 1.09625 -1.91213 -0.00422365 8.88696 1.40396e-16 2063.8 0.997856
-854 64.3262 57.0237 24.9378 -0.78376 -1.57199 -1.87322 -0.00434648 8.89124 1.45198e-16 2064.69 0.997837
-855 68.1669 62.4688 24.9506 -0.922053 1.88043 1.2779 -0.00632509 8.89087 1.4231e-16 2064.18 0.997852
-856 62.4213 62.4588 21.615 2.88894 -0.696735 -1.07153 -0.00564426 8.88161 1.40153e-16 2062.36 0.997862
-857 58.5553 57.0346 28.271 -3.45839 1.22587 0.0698729 0.00461056 8.89763 1.50506e-16 2067.96 0.99781
-858 64.3356 57.0243 31.5872 1.4687 -1.4604 -2.56484 0.00313713 8.87487 1.37564e-16 2062.79 0.997866
-859 68.1587 62.4633 31.5905 -2.79795 0.635293 -1.76548 -0.00140875 8.89212 1.4062e-16 2065.49 0.997856
-860 62.4019 62.4688 28.2771 -1.78791 1.99396 1.53441 0.00759155 8.90068 1.52909e-16 2069.24 0.997807
-861 58.5758 57.0234 34.9354 1.83607 -1.58326 2.89756 -0.00527818 8.90462 1.43624e-16 2067.34 0.997829
-862 64.3393 57.0232 38.2765 2.51949 -1.76235 6.80212 -0.00328121 8.84407 1.24981e-16 2054.86 0.997908
-863 68.1561 62.4713 38.237 -3.6346 2.53825 -3.32916 -0.0016663 8.85915 1.27585e-16 2058.42 0.9979
-864 62.4143 62.4586 34.927 1.16456 -0.602983 0.976988 0.00729834 8.89663 1.42219e-16 2068.31 0.997835
-ITEM: TIMESTEP
-5
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.961167 2.73275 1.65574 0.279559 3.47675 -1.66169 0.00211937 8.88868 8.4746e-16 2065.72 0.997312
-2 6.71901 2.71132 4.97584 -0.586318 -0.763305 -2.61677 0.00437479 8.90702 9.1301e-16 2070.11 0.997263
-3 10.5479 8.14289 4.99657 -2.77729 -0.967413 1.65185 0.0119691 8.8823 8.65915e-16 2066.46 0.997299
-4 4.81413 8.14586 1.67115 2.55863 -0.341928 1.52597 -0.00921679 8.90914 8.94735e-16 2067.67 0.997277
-5 0.972496 2.70664 8.31242 2.61728 -1.75349 -0.26483 0.000481909 8.87611 8.56294e-16 2062.7 0.997315
-6 6.71322 2.69674 11.6323 -1.6036 -3.63858 -1.66576 0.004857 8.921 9.65391e-16 2073.2 0.997227
-7 10.5486 8.14603 11.644 -2.61125 -0.00760181 0.479729 0.0102419 8.88048 8.66019e-16 2065.7 0.997303
-8 4.80604 8.1558 8.32153 1.06564 1.75292 1.29874 -0.000201706 8.874 8.01225e-16 2062.09 0.997349
-9 0.93293 2.72184 14.949 -5.31957 1.12555 -3.63392 -0.00138406 8.89874 9.00778e-16 2067.12 0.997286
-10 6.71432 2.71598 18.3055 -1.43195 0.0418722 2.4119 0.0102199 8.8947 9.18669e-16 2068.73 0.997265
-11 10.5225 8.13434 18.2825 -7.9207 -2.53918 -2.18621 -0.00307365 8.8949 9.07312e-16 2065.95 0.997265
-12 4.80221 8.13782 14.975 0.285988 -2.19788 1.65942 0.0143738 8.88058 8.48011e-16 2066.6 0.997312
-13 0.971007 2.71063 21.6298 2.16605 -0.985459 2.1479 -0.0138878 8.89592 8.6827e-16 2063.85 0.997316
-14 6.69722 2.7117 24.9434 -5.05443 -0.696633 -0.18748 -0.00678414 8.8767 8.34287e-16 2061.27 0.997333
-15 10.5741 8.16219 24.9263 2.61517 2.85403 -3.86519 -0.00559367 8.88976 8.41627e-16 2064.3 0.997325
-16 4.79015 8.14284 21.6115 -2.00347 -0.798956 -1.53955 0.00605902 8.90984 9.63573e-16 2071.08 0.997232
-17 0.943473 2.73044 28.2577 -3.57171 3.01018 -2.80021 -0.00701725 8.89521 9.05514e-16 2065.18 0.997274
-18 6.73539 2.74664 31.5791 2.86324 6.27356 -3.78163 -0.00359154 8.8819 8.59641e-16 2063.06 0.997311
-19 10.5535 8.14467 31.6066 -1.49539 -0.434577 1.95405 -0.00527694 8.88622 8.60372e-16 2063.62 0.997316
-20 4.77624 8.14401 28.294 -4.7754 -0.484687 4.50298 -0.0108605 8.91827 9.36608e-16 2069.27 0.997253
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-755 22.0891 62.4771 18.2996 1.06833 2.91339 1.42927 -0.00816537 8.90438 8.9931e-16 2066.88 0.997269
-756 16.3429 62.4364 14.9665 4.06466 -4.92386 -0.0723625 -0.00335034 8.89968 8.16675e-16 2066.88 0.997332
-757 12.4752 57.0236 21.6117 -1.40163 -1.12691 -1.68231 0.00243161 8.88134 8.52928e-16 2064.22 0.997311
-758 18.2263 57.012 24.9392 -3.17967 -3.16148 -1.40008 0.00511616 8.92732 9.2568e-16 2074.58 0.99725
-759 22.0926 62.4495 24.9628 1.73083 -2.31616 3.73694 -0.00962092 8.91882 9.21065e-16 2069.64 0.997265
-760 16.3314 62.466 21.6335 1.79386 0.96653 2.92895 -0.00143529 8.85482 7.95483e-16 2057.75 0.997361
-761 12.4807 57.0185 28.2754 -0.189803 -2.2543 0.770792 -0.00142522 8.89918 8.86194e-16 2067.2 0.997296
-762 18.2504 57.0097 31.5712 1.50156 -4.04897 -5.29077 -0.00802973 8.87143 8.1988e-16 2059.88 0.997337
-763 22.0852 62.4746 31.6214 0.26561 2.77738 4.89684 0.000552897 8.8715 8.54265e-16 2061.73 0.997317
-764 16.3 62.4714 28.2927 -4.31093 2.1357 4.13247 0.00695896 8.91619 9.25975e-16 2072.61 0.997256
-765 12.4837 57.0028 34.899 0.395674 -5.43093 -4.79777 -0.00315955 8.89372 8.57524e-16 2065.67 0.997311
-766 18.2575 57.021 38.252 2.84756 -1.75206 0.558482 0.00842662 8.9102 8.9863e-16 2071.65 0.997265
-767 22.085 62.4662 38.2571 0.454373 0.916933 1.55078 0.00435797 8.87621 8.36859e-16 2063.53 0.997338
-768 16.3376 62.4611 34.9181 2.88853 -0.0709743 -1.01881 0.00963445 8.90049 8.99268e-16 2069.83 0.997281
-769 24.0118 57.0324 1.65773 1.78669 0.48752 -1.14206 0.000777461 8.90115 9.10834e-16 2068.1 0.997257
-770 29.7628 56.9958 4.9765 -0.485861 -6.62303 -2.5317 -0.021105 8.91164 8.58109e-16 2065.66 0.997308
-771 33.5893 62.4638 4.99506 -3.32201 0.418457 1.26452 0.00395769 8.91203 9.02008e-16 2071.08 0.997283
-772 27.841 62.4586 1.68709 -0.877871 -0.507478 4.78535 0.0152738 8.8852 8.90098e-16 2067.78 0.99728
-773 24.003 57.0356 8.30263 -0.00125577 0.91967 -2.56388 8.96934e-05 8.87114 8.28498e-16 2061.55 0.997322
-774 29.7825 57.0403 11.6229 3.72568 1.97628 -3.65248 -0.006322 8.88875 8.23726e-16 2063.93 0.997322
-775 33.5884 62.4767 11.6759 -3.2969 3.00899 7.07391 -0.00291121 8.87952 8.57171e-16 2062.7 0.997314
-776 27.8565 62.4729 8.33988 2.50819 2.23127 4.99753 0.00462362 8.90686 9.28548e-16 2070.13 0.997249
-777 23.9952 57.0234 14.9519 -1.59594 -1.3545 -2.99462 -0.0149704 8.88387 7.91806e-16 2061.05 0.997353
-778 29.7846 57.0167 18.3234 3.82691 -2.73658 6.19633 0.00288299 8.87124 7.78408e-16 2062.15 0.997367
-779 33.6208 62.4709 18.2951 3.01367 1.74166 0.557454 -0.0157336 8.91332 8.67554e-16 2067.17 0.997287
-780 27.8584 62.4657 14.9688 2.77754 1.01123 0.174606 0.000891285 8.90342 8.76647e-16 2068.6 0.997285
-781 24.0103 57.0436 21.6165 1.2602 2.99864 -0.742384 0.00126464 8.90001 8.96956e-16 2067.96 0.997269
-782 29.7673 57.0174 24.93 0.602904 -2.32167 -3.05392 0.0157856 8.88974 8.85831e-16 2068.86 0.997273
-783 33.59 62.4605 24.9672 -3.03545 -0.334968 4.29327 -0.000586993 8.88638 8.57553e-16 2064.66 0.997305
-784 27.8629 62.455 21.597 3.79048 -1.09846 -4.33002 -0.00256741 8.8957 8.64101e-16 2066.21 0.997311
-785 24.0112 57.0164 28.258 1.66499 -2.95628 -2.72124 0.00601636 8.85994 8.58585e-16 2060.44 0.997301
-786 29.7575 57.0236 31.5943 -1.41941 -1.34628 -0.544904 -0.00189491 8.88409 8.40909e-16 2063.88 0.997325
-787 33.6032 62.4371 31.6159 -0.655174 -4.86328 3.7204 0.00831323 8.88959 8.97144e-16 2067.24 0.997282
-788 27.8655 62.4471 28.2854 4.35147 -2.76901 2.80817 0.00339828 8.91919 9.73965e-16 2072.51 0.997215
-789 24.0235 57.0382 34.9061 3.96035 1.70141 -3.56167 0.00705075 8.89493 9.09586e-16 2068.12 0.997248
-790 29.7624 57.0384 38.2247 -0.353717 1.70266 -5.04664 -0.0140939 8.871 8.16461e-16 2058.5 0.997346
-791 33.6043 62.4607 38.2572 -0.169531 -0.0134635 1.66475 -0.00440817 8.88825 8.44869e-16 2064.23 0.997323
-792 27.8445 62.4571 34.915 0.221429 -0.77027 -1.77092 0.00687982 8.87685 8.0646e-16 2064.2 0.997348
-793 35.5359 57.0247 1.66309 2.16941 -0.882203 -0.000462621 0.0168321 8.88772 9.03304e-16 2068.65 0.997272
-794 41.2853 57.0198 5.00367 -0.136557 -1.87112 2.90437 0.000768619 8.8884 8.71761e-16 2065.38 0.997292
-795 45.1327 62.4431 4.98933 1.1857 -3.54032 0.0533809 0.00476882 8.91273 9.03021e-16 2071.4 0.997269
-796 39.344 62.4594 1.65793 -4.339 -0.441004 -1.10094 -0.0143331 8.89176 8.93082e-16 2062.88 0.997301
-797 35.528 57.0349 8.29964 0.5501 0.832987 -3.08866 0.0114688 8.89189 8.62669e-16 2068.39 0.997296
-798 41.2812 57.017 11.6401 -0.985776 -2.54858 -0.25302 -0.00820255 8.89381 8.59611e-16 2064.62 0.997304
-799 45.1237 62.4615 11.6302 -0.702505 0.0624632 -2.26931 -0.00606053 8.89681 8.75239e-16 2065.72 0.997282
-800 39.3613 62.4482 8.32193 -0.810356 -2.49606 1.31665 -0.00954958 8.89809 8.88074e-16 2065.25 0.997283
-801 35.52 57.0513 14.9776 -0.994407 4.10426 1.92405 0.000395227 8.91236 8.88365e-16 2070.4 0.997266
-802 41.2795 57.0353 18.2841 -1.29861 1.14703 -1.85326 -0.000487577 8.90599 8.85699e-16 2068.86 0.997273
-803 45.125 62.4339 18.278 -0.591435 -5.59887 -2.98786 0.00711066 8.87478 8.39508e-16 2063.82 0.99731
-804 39.3597 62.4705 14.9785 -1.11838 1.72072 2.35569 -0.00891227 8.89557 8.14456e-16 2064.83 0.997336
-805 35.5006 57.0306 21.6015 -4.77206 0.271129 -3.55346 -0.0054139 8.90285 8.40961e-16 2067.13 0.997303
-806 41.3029 57.0346 24.9696 3.46533 0.971875 4.66256 -0.000352969 8.9067 9.45895e-16 2069.05 0.997243
-807 45.1404 62.4621 24.9382 2.68619 0.0796743 -1.4131 0.00273583 8.8827 8.58198e-16 2064.58 0.997312
-808 39.3521 62.4479 21.626 -3.09465 -2.71288 1.44384 0.00239537 8.84282 7.71596e-16 2056 0.997376
-809 35.5497 57.0487 28.2764 4.82555 3.96054 1.1315 -0.00899369 8.87729 8.64675e-16 2060.94 0.997303
-810 41.3231 57.0257 31.5967 7.26094 -0.752429 -0.186031 0.00369093 8.92877 9.98191e-16 2074.6 0.99723
-811 45.1435 62.4468 31.615 3.1993 -2.84563 3.49554 0.00923601 8.89608 9.4867e-16 2068.82 0.997255
-812 39.3761 62.4495 28.291 2.0728 -2.50566 3.86229 0.0101043 8.87063 8.79687e-16 2063.58 0.997306
-813 35.4964 57.0376 34.9415 -5.87228 1.41089 3.57322 -0.00363755 8.89319 9.00808e-16 2065.46 0.997285
-814 41.3064 57.0278 38.248 4.02325 -0.522272 -0.315326 -0.0109052 8.90442 8.98809e-16 2066.3 0.997293
-815 45.1159 62.4558 38.2401 -2.20839 -1.02373 -1.98421 0.00651328 8.90121 9.36991e-16 2069.33 0.997253
-816 39.3671 62.4657 34.8871 0.12834 1.0509 -7.27665 -0.00932697 8.92384 1.04629e-15 2070.8 0.99718
-817 47.0411 57.0263 1.66813 -1.16849 -0.944369 1.01925 -0.000555239 8.90268 8.62983e-16 2068.13 0.997288
-818 52.8133 57.0242 4.99025 1.20692 -1.18903 0.30751 0.000606959 8.88436 8.35998e-16 2064.48 0.997298
-819 56.6593 62.4666 4.98184 2.27903 1.17878 -1.44268 -0.00303885 8.88347 8.22094e-16 2063.51 0.997321
-820 50.8689 62.4474 1.66463 -3.66174 -2.90812 0.339268 -0.00720576 8.86974 7.76928e-16 2059.69 0.997365
-821 47.0357 57.0336 8.30975 -2.51303 0.61473 -1.01329 -0.0066372 8.88446 8.17557e-16 2062.95 0.997333
-822 52.8171 57.0431 11.6231 1.70803 2.49471 -3.47779 0.00780017 8.91103 8.96748e-16 2071.69 0.997252
-823 56.6609 62.4614 11.6646 2.55447 0.0227464 4.61639 -0.00417865 8.90039 8.52572e-16 2066.87 0.9973
-824 50.88 62.4649 8.313 -1.54838 0.796935 -0.533066 0.0103681 8.86085 8.34582e-16 2061.55 0.997317
-825 47.0434 57.0284 14.9734 -0.733872 -0.10003 1.29802 -0.0140623 8.89483 8.32907e-16 2063.58 0.997327
-826 52.8053 57.0251 18.3063 -0.627115 -0.917628 2.51262 -7.84407e-05 8.8951 8.504e-16 2066.62 0.997301
-827 56.6725 62.4581 18.2722 4.62484 -0.584917 -4.30908 0.00883001 8.89787 8.68069e-16 2069.11 0.997276
-828 50.8923 62.4526 14.9493 1.09603 -1.63636 -3.46234 -0.0057182 8.90695 8.45018e-16 2067.94 0.997307
-829 47.0334 57.04 21.6265 -2.68168 1.98534 1.44404 0.00118928 8.90127 8.85111e-16 2068.21 0.997282
-830 52.8232 57.0272 24.9228 2.97962 -0.42374 -4.58133 0.0113343 8.88566 8.55149e-16 2067.04 0.997298
-831 56.6569 62.4617 24.9455 1.62929 -0.0151495 -0.0431189 -0.00172358 8.90167 8.66259e-16 2067.67 0.997286
-832 50.896 62.4707 21.6313 1.65033 1.88924 2.07993 -0.00876033 8.89077 7.96267e-16 2063.83 0.99735
-833 47.0418 57.0527 28.2958 -1.04001 4.49288 5.07712 0.00333372 8.90819 9.75236e-16 2070.15 0.997221
-834 52.8192 57.0109 31.5995 2.55485 -3.86299 0.374811 -0.0114753 8.86546 7.82445e-16 2057.87 0.997365
-835 56.6643 62.4749 31.5747 3.39983 2.83884 -4.67064 -0.00428724 8.87657 8.95387e-16 2061.79 0.997283
-836 50.8842 62.4601 28.2793 -0.74294 -0.344294 1.66057 -0.0136316 8.89393 8.49467e-16 2063.48 0.997324
-837 47.0465 57.0261 34.9267 -0.0916081 -0.812032 0.758751 0.00674114 8.87209 8.63095e-16 2063.17 0.997316
-838 52.8069 57.0263 38.2436 -0.281313 -0.72817 -1.1138 -0.00592976 8.87826 7.9492e-16 2061.78 0.997344
-839 56.6696 62.4716 38.2436 4.10072 2.07324 -1.13547 -0.0010965 8.88667 8.18039e-16 2064.6 0.997332
-840 50.91 62.4828 34.937 4.3414 4.33432 2.85835 0.0053889 8.89671 9.03848e-16 2068.14 0.997263
-841 58.5743 57.0425 1.66836 0.961374 2.45478 1.1368 0.00781851 8.90306 8.48192e-16 2069.99 0.997282
-842 64.3274 57.037 4.9864 -0.551629 1.48092 -0.549188 -0.00149638 8.88461 8.31515e-16 2064.08 0.997309
-843 68.1571 62.4748 4.99542 -2.58391 2.72362 1.30479 0.00180444 8.90967 9.10086e-16 2070.13 0.997249
-844 62.3983 62.4817 1.67791 -2.17983 4.13739 3.25994 -0.0033287 8.88611 8.30404e-16 2064.01 0.997316
-845 58.5563 56.997 8.28599 -2.61485 -6.46177 -5.958 -0.00793175 8.87849 7.92646e-16 2061.4 0.997354
-846 64.3003 57.0286 11.6274 -5.77975 -0.0243774 -2.7151 0.0120051 8.90989 8.74263e-16 2072.34 0.997271
-847 68.1634 62.4791 11.6574 -1.55364 3.38756 3.34797 -0.0092801 8.9 8.84264e-16 2065.71 0.997292
-848 62.4169 62.4499 8.32448 1.53518 -2.16039 1.88656 -0.00545286 8.86756 8.11371e-16 2059.61 0.997345
-849 58.5904 57.0353 14.9408 4.33168 1.04043 -5.3431 -0.000663739 8.879 8.2292e-16 2063.06 0.997325
-850 64.3322 57.0309 18.2814 0.42244 0.336609 -2.14115 -0.0106246 8.89865 8.52522e-16 2065.13 0.997297
-851 68.1856 62.4725 18.3065 3.03861 2.26103 2.64606 0.0144923 8.89298 9.19869e-16 2069.28 0.997255
-852 62.3839 62.4543 14.9685 -5.28114 -1.45178 0.124066 -0.00450194 8.87732 8.65253e-16 2061.9 0.997303
-853 58.5856 57.0355 21.6099 3.52367 1.03165 -1.71595 -0.00105023 8.89176 8.40754e-16 2065.7 0.997316
-854 64.3254 57.0222 24.936 -0.812973 -1.47273 -1.77658 0.000208016 8.89416 8.64178e-16 2066.48 0.997294
-855 68.1661 62.4706 24.9518 -0.876205 1.77661 1.1868 -0.00453501 8.89377 8.46695e-16 2065.38 0.997313
-856 62.4242 62.4581 21.6141 2.94138 -0.684771 -0.960801 -0.00959866 8.88473 8.27538e-16 2062.38 0.997331
-857 58.5518 57.0358 28.2711 -3.52905 1.15702 0.0950762 6.45297e-05 8.89498 8.87525e-16 2066.63 0.997267
-858 64.337 57.0231 31.5846 1.37516 -1.24686 -2.58544 0.00507508 8.87203 8.15641e-16 2062.8 0.997334
-859 68.156 62.4637 31.5888 -2.71237 0.415223 -1.7194 -0.00071504 8.90103 8.47902e-16 2067.74 0.99731
-860 62.4003 62.4709 28.2787 -1.66227 2.116 1.56337 0.00794491 8.89324 9.05031e-16 2067.94 0.997261
-861 58.5776 57.0218 34.9384 1.84897 -1.63272 2.93809 -0.00611818 8.90115 8.52173e-16 2066.63 0.997287
-862 64.3419 57.0215 38.2834 2.54149 -1.66639 6.91743 -0.00198433 8.83427 7.24062e-16 2053.25 0.997402
-863 68.1526 62.4741 38.2337 -3.5585 2.81322 -3.34615 0.00180835 8.85685 7.54866e-16 2058.86 0.997379
-864 62.4153 62.4579 34.928 1.05418 -0.732823 1.04952 0.00963367 8.89773 8.55154e-16 2069.25 0.997285
-ITEM: TIMESTEP
-6
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.961542 2.73627 1.65413 0.375009 3.52169 -1.61255 0.00197907 8.88087 3.62249e-15 2064.23 0.996776
-2 6.71838 2.71054 4.97311 -0.622993 -0.775271 -2.73246 -0.00236598 8.90053 3.89921e-15 2067.51 0.996718
-3 10.5451 8.14182 4.99829 -2.77764 -1.07244 1.71471 0.0120892 8.88029 3.71258e-15 2066.26 0.996757
-4 4.81671 8.14557 1.67287 2.58492 -0.286728 1.71671 -0.0154811 8.90312 3.81474e-15 2065.26 0.996738
-5 0.975336 2.70492 8.31225 2.83987 -1.72418 -0.168877 -0.00106583 8.86412 3.60257e-15 2060.02 0.99679
-6 6.71159 2.69302 11.6307 -1.62717 -3.72593 -1.64585 0.00442316 8.91897 4.15597e-15 2072.88 0.996666
-7 10.546 8.14599 11.6445 -2.60086 -0.0362607 0.51281 0.0116529 8.88302 3.72358e-15 2066.75 0.99676
-8 4.80714 8.15762 8.32282 1.10158 1.81709 1.2892 0.0014627 8.87592 3.43064e-15 2063.05 0.996816
-9 0.927795 2.72318 14.9453 -5.13558 1.33498 -3.71091 0.0037005 8.90766 3.90656e-15 2070.3 0.996733
-10 6.7127 2.71625 18.3078 -1.62033 0.267289 2.31815 0.0118422 8.89518 3.94292e-15 2069.39 0.996715
-11 10.5147 8.13177 18.2804 -7.77474 -2.57599 -2.13676 -0.00844638 8.9009 3.84208e-15 2066.29 0.996723
-12 4.80238 8.13534 14.9766 0.17357 -2.48077 1.67376 0.00869119 8.87521 3.62725e-15 2064.45 0.996775
-13 0.972967 2.70964 21.6317 1.96077 -0.988889 1.89376 -0.0110805 8.91003 3.76441e-15 2067.65 0.996771
-14 6.69216 2.7109 24.9433 -5.06041 -0.800619 -0.0685658 -0.0110739 8.88833 3.56086e-15 2063.03 0.996801
-15 10.5769 8.16515 24.9222 2.77155 2.96147 -4.02383 -0.0058469 8.86713 3.53726e-15 2059.64 0.996802
-16 4.78815 8.14212 21.61 -2.00494 -0.722312 -1.48932 0.00269007 8.90623 4.10764e-15 2069.8 0.996681
-17 0.940037 2.73343 28.255 -3.43543 2.98535 -2.71312 -0.00744808 8.90151 3.88301e-15 2066.63 0.996732
-18 6.73833 2.75282 31.5753 2.94294 6.18644 -3.78766 5.95681e-05 8.88976 3.69625e-15 2065.71 0.996771
-19 10.552 8.14406 31.6086 -1.41136 -0.612767 2.05453 -0.00499593 8.89141 3.69893e-15 2064.99 0.996778
-20 4.77142 8.14357 28.2986 -4.82423 -0.438047 4.61723 -0.00810823 8.91424 4.0066e-15 2069.2 0.996704
-21 0.965748 2.69961 34.9135 1.00529 -2.44673 -1.67458 -0.000778431 8.91325 3.786e-15 2070.54 0.996737
-22 6.72438 2.73655 38.2373 0.621899 3.21277 -2.08249 0.00875636 8.89847 3.75602e-15 2069.42 0.996752
-23 10.5774 8.15318 38.2651 2.59132 0.89932 2.66117 -0.0165807 8.9087 3.89322e-15 2066.22 0.996733
-24 4.82512 8.16709 34.9286 3.97885 3.40603 1.03515 0.00560365 8.88249 3.91052e-15 2065.36 0.99674
-25 12.4971 2.71295 1.66455 2.47895 -0.509229 0.0966 0.00535903 8.88747 3.76215e-15 2066.35 0.996777
-26 18.2584 2.72404 4.97403 2.6921 1.32473 -2.52015 0.00892323 8.91396 4.03885e-15 2072.77 0.996696
-27 22.0709 8.14621 4.9806 -1.93496 -0.118039 -1.3431 -0.00542994 8.8929 3.74562e-15 2065.21 0.996765
-28 16.3125 8.13973 1.65116 -1.50576 -1.19049 -2.3091 0.00630652 8.90174 4.15502e-15 2069.62 0.996687
-29 12.47 2.71892 8.30179 -2.13166 0.466137 -2.08683 -0.00792946 8.88918 3.64957e-15 2063.89 0.996777
-30 18.2496 2.70456 11.6745 1.19596 -1.91352 5.56418 -0.00790862 8.90338 3.87585e-15 2066.93 0.996714
-31 22.0474 8.15455 11.6404 -5.87379 1.60441 -0.110227 -0.0221802 8.89163 3.47873e-15 2061.36 0.996823
-32 16.309 8.15424 8.31535 -2.13374 1.09438 0.357604 -0.00606717 8.88183 3.50887e-15 2062.71 0.996807
-33 12.4757 2.70185 14.9351 -0.959496 -2.3823 -5.39569 -0.00462759 8.9107 3.94443e-15 2069.19 0.996699
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-758 18.2232 57.0088 24.9378 -3.04113 -3.22241 -1.4138 0.00981624 8.93159 4.07348e-15 2076.71 0.996679
-759 22.0944 62.4473 24.9665 1.71578 -2.23893 3.68347 -0.00947527 8.92721 4.00799e-15 2071.67 0.996708
-760 16.3334 62.4669 21.6363 1.94024 0.923999 2.83039 0.00190217 8.85072 3.36957e-15 2057.78 0.996843
-761 12.4803 57.0162 28.2761 -0.368518 -2.31377 0.732787 -0.00623697 8.9101 3.84042e-15 2068.71 0.996747
-762 18.2519 57.0057 31.5659 1.46692 -3.95621 -5.32284 -0.0171585 8.86998 3.46645e-15 2057.83 0.996819
-763 22.0855 62.4773 31.6261 0.304741 2.73219 4.71103 0.00328493 8.88281 3.68305e-15 2064.92 0.99678
-764 16.2955 62.4735 28.2968 -4.42711 2.06477 4.12456 0.00930194 8.90959 4.018e-15 2071.92 0.996699
-765 12.4842 56.9974 34.8943 0.422799 -5.43284 -4.65802 -0.00306733 8.90363 3.71425e-15 2068 0.996765
-766 18.2604 57.0191 38.2526 2.87987 -1.84056 0.5601 0.0101109 8.91437 3.90214e-15 2073.1 0.996704
-767 22.0855 62.4673 38.2588 0.482424 1.07999 1.6731 0.0079983 8.87825 3.61882e-15 2064.94 0.9968
-768 16.3406 62.461 34.917 3.07683 -0.0675278 -1.16575 0.0104255 8.89262 3.88338e-15 2068.54 0.996733
-769 24.0136 57.033 1.65661 1.7724 0.58824 -1.12109 -0.00407916 8.90504 3.88255e-15 2068.1 0.996711
-770 29.7621 56.9894 4.97408 -0.652945 -6.48552 -2.41473 -0.0276902 8.9142 3.67466e-15 2065.01 0.99677
-771 33.5859 62.4642 4.99631 -3.39493 0.380925 1.25178 0.00636963 8.90976 3.92465e-15 2071.32 0.996727
-772 27.8401 62.458 1.69199 -0.878049 -0.516081 4.90258 0.0103888 8.87526 3.79353e-15 2064.84 0.996742
-773 24.0031 57.0365 8.30013 0.100919 0.898829 -2.50055 -0.00162736 8.86773 3.5049e-15 2060.66 0.996796
-774 29.786 57.0424 11.6192 3.54021 2.07647 -3.76672 -0.00597496 8.89356 3.55337e-15 2065.23 0.996783
-775 33.5851 62.4796 11.6832 -3.28923 2.95519 7.26144 -0.00380821 8.868 3.63767e-15 2060.26 0.996789
-776 27.859 62.4751 8.3448 2.5599 2.19863 4.92335 0.00779075 8.90364 3.98776e-15 2070.33 0.996696
-777 23.9935 57.0222 14.949 -1.69116 -1.19696 -2.9242 -0.0192893 8.88059 3.3745e-15 2059.63 0.99683
-778 29.7884 57.0137 18.3297 3.76513 -2.97118 6.24695 0.00195412 8.86849 3.36471e-15 2061.57 0.996839
-779 33.6237 62.4728 18.2958 2.9607 1.85958 0.638271 -0.0123073 8.90448 3.73729e-15 2066.22 0.996746
-780 27.8611 62.4667 14.9688 2.67878 0.972294 0.0530048 -0.00260861 8.90456 3.78367e-15 2068.3 0.996738
-781 24.0114 57.0465 21.6157 1.15867 2.93924 -0.759459 -0.00226434 8.91142 3.87128e-15 2069.84 0.996717
-782 29.7681 57.0149 24.927 0.760135 -2.50159 -2.99681 0.00955628 8.88876 3.79649e-15 2067.53 0.996728
-783 33.5871 62.46 24.9715 -2.92267 -0.461883 4.33447 0.0018868 8.88797 3.68642e-15 2065.72 0.996765
-784 27.8669 62.4538 21.5929 3.98897 -1.28883 -4.16148 -0.00660112 8.90269 3.74616e-15 2067.05 0.996768
-785 24.0127 57.0135 28.2552 1.53038 -2.9342 -2.78961 0.0114333 8.85589 3.62512e-15 2060.93 0.996775
-786 29.7563 57.0222 31.5937 -1.26215 -1.44228 -0.673906 -0.00694007 8.88782 3.59256e-15 2063.81 0.996791
-787 33.6025 62.4324 31.6198 -0.648477 -4.6735 3.87238 0.00921627 8.88676 3.83323e-15 2067.03 0.996738
-788 27.87 62.4444 28.2882 4.52539 -2.63843 2.84003 -0.0011334 8.91502 4.18301e-15 2070.87 0.99666
-789 24.0274 57.04 34.9026 3.89131 1.77823 -3.54649 0.0162228 8.88788 3.88227e-15 2068.77 0.996699
-790 29.7621 57.0402 38.2196 -0.322526 1.77407 -5.04998 -0.0114222 8.86832 3.45034e-15 2058.69 0.996826
-791 33.604 62.4606 38.2589 -0.253474 -0.0564513 1.63936 -0.0108124 8.89873 3.62383e-15 2065.3 0.996784
-792 27.8448 62.4562 34.9134 0.32705 -0.832647 -1.65989 0.00580972 8.86538 3.45919e-15 2061.73 0.996819
-793 35.5381 57.0239 1.66289 2.16345 -0.867066 -0.208405 0.019913 8.88747 3.89203e-15 2069.46 0.996721
-794 41.2853 57.018 5.00653 -0.0140341 -1.75852 2.85711 -0.00128679 8.89581 3.74073e-15 2066.72 0.996749
-795 45.134 62.4395 4.98944 1.29511 -3.5472 0.102232 0.00286569 8.90539 3.88733e-15 2069.65 0.996718
-796 39.3396 62.4589 1.65694 -4.42012 -0.526024 -0.992804 -0.0205484 8.88478 3.76238e-15 2060.27 0.996776
-797 35.5285 57.0359 8.29655 0.492084 0.93926 -3.09282 0.014808 8.89205 3.746e-15 2069.34 0.996746
-798 41.2802 57.0145 11.64 -1.04827 -2.54552 -0.153923 -0.00716749 8.89058 3.68224e-15 2064.35 0.996768
-799 45.123 62.4616 11.628 -0.661028 0.0681447 -2.21638 -0.00687602 8.89304 3.73159e-15 2064.94 0.996744
-800 39.3607 62.4457 8.32351 -0.602449 -2.48547 1.5776 -0.00436174 8.89483 3.79782e-15 2065.86 0.996743
-801 35.5192 57.0553 14.9796 -0.864531 3.97254 1.98853 -0.00183518 8.92036 3.87404e-15 2071.83 0.996709
-802 41.2783 57.0365 18.2821 -1.22767 1.24688 -2.01594 -0.00425795 8.90052 3.80712e-15 2067.1 0.996729
-803 45.1244 62.4281 18.2749 -0.588447 -5.73148 -3.06605 0.013998 8.86832 3.59293e-15 2064.12 0.996775
-804 39.3587 62.4721 14.9808 -1.03405 1.57305 2.27252 -0.0100307 8.90168 3.5269e-15 2066.09 0.996795
-805 35.496 57.0307 21.5981 -4.53557 0.158119 -3.48495 -0.00576032 8.92252 3.6794e-15 2071.45 0.996747
-806 41.3062 57.0355 24.9742 3.29468 0.964355 4.67764 0.00357823 8.9171 4.09826e-15 2072.3 0.996684
-807 45.143 62.4623 24.9367 2.52799 0.156005 -1.48813 -0.00330692 8.89073 3.6897e-15 2065.2 0.996773
-808 39.349 62.4453 21.6275 -3.05742 -2.59926 1.46091 0.000749304 8.855 3.29559e-15 2058.44 0.996856
-809 35.5544 57.0527 28.2775 4.70605 4.06552 1.11534 -0.0118622 8.87003 3.62803e-15 2058.98 0.996781
-810 41.3304 57.0249 31.5965 7.35623 -0.752935 -0.218693 0.00458356 8.92725 4.3287e-15 2074.68 0.996665
-811 45.1466 62.444 31.6185 3.12502 -2.76985 3.47335 0.0115615 8.89694 4.08085e-15 2069.71 0.996703
-812 39.3782 62.4472 28.2948 2.13181 -2.36839 3.83572 0.010624 8.87358 3.75933e-15 2064.52 0.996769
-813 35.4904 57.0391 34.9449 -6.03134 1.56279 3.41619 -0.00779459 8.88032 3.78966e-15 2062.04 0.996755
-814 41.3104 57.0274 38.2478 4.00779 -0.366117 -0.208367 -0.0115946 8.90484 3.84485e-15 2066.45 0.996751
-815 45.1136 62.4549 38.2381 -2.26983 -0.923447 -2.0051 0.00504911 8.90218 4.01388e-15 2069.44 0.996702
-816 39.3673 62.4667 34.8795 0.215262 0.950332 -7.57945 -0.00505502 8.90329 4.3834e-15 2067.55 0.996635
-817 47.0399 57.0253 1.66934 -1.20644 -1.0703 1.21026 -0.00190111 8.89754 3.69326e-15 2066.96 0.996745
-818 52.8144 57.0229 4.99055 1.1551 -1.3271 0.306235 0.00416279 8.86808 3.52756e-15 2061.98 0.996769
-819 56.6616 62.468 4.98039 2.28653 1.45603 -1.44235 -0.00607389 8.88261 3.51642e-15 2062.88 0.996789
-820 50.8651 62.4445 1.66519 -3.83382 -2.92659 0.565667 -0.0075469 8.86171 3.30161e-15 2058.1 0.996846
-821 47.033 57.0342 8.30876 -2.68365 0.651449 -0.990354 -0.00692058 8.87858 3.4828e-15 2061.84 0.996804
-822 52.8189 57.0456 11.6195 1.7441 2.4951 -3.64452 0.00498855 8.89891 3.82921e-15 2068.73 0.996704
-823 56.6635 62.4614 11.6693 2.6375 -0.0162686 4.7133 -8.7661e-05 8.88924 3.65903e-15 2065.57 0.996761
-824 50.8785 62.4656 8.31243 -1.50742 0.723278 -0.577464 0.00746468 8.87333 3.57213e-15 2063.79 0.996782
-825 47.0426 57.0283 14.9746 -0.830915 -0.017795 1.22572 -0.0153268 8.89211 3.56144e-15 2062.93 0.996795
-826 52.8048 57.0241 18.309 -0.548952 -0.948622 2.76163 0.00398941 8.88436 3.64369e-15 2065.4 0.996762
-827 56.6771 62.4574 18.2679 4.60014 -0.630582 -4.39183 0.0057237 8.88679 3.70642e-15 2066.3 0.996735
-828 50.8934 62.4508 14.946 1.1016 -1.72515 -3.34361 -0.00703864 8.91067 3.66252e-15 2068.65 0.996759
-829 47.0307 57.0419 21.628 -2.65899 1.8516 1.45352 -0.00050003 8.90744 3.82956e-15 2069.37 0.996732
-830 52.8262 57.0268 24.918 3.01244 -0.368422 -4.76109 0.0129964 8.88062 3.6717e-15 2066.52 0.996756
-831 56.6584 62.4617 24.9454 1.49529 0.0194238 -0.0925955 0.000751572 8.91374 3.75454e-15 2070.97 0.996731
-832 50.8976 62.4725 21.6333 1.52981 1.79856 2.03963 -0.0106036 8.88004 3.40972e-15 2061.36 0.996822
-833 47.0406 57.0573 28.3009 -1.16424 4.52474 5.07407 0.00607326 8.9002 4.16294e-15 2069.25 0.996671
-834 52.8218 57.007 31.6 2.57835 -3.87391 0.498681 -0.012931 8.86551 3.30849e-15 2057.77 0.996847
-835 56.6679 62.4779 31.57 3.58768 2.95613 -4.68145 -0.00217296 8.87945 3.80006e-15 2063.05 0.996751
-836 50.8834 62.4598 28.2809 -0.797108 -0.298346 1.66956 -0.0172463 8.89597 3.63999e-15 2063.35 0.996791
-837 47.0463 57.0254 34.9274 -0.268415 -0.712836 0.703601 0.00170378 8.87055 3.67364e-15 2061.97 0.996786
-838 52.8066 57.0257 38.2426 -0.294574 -0.685107 -1.03592 -0.010416 8.87501 3.38168e-15 2060.33 0.996819
-839 56.6736 62.4737 38.2423 4.01779 2.08365 -1.21966 0.00459302 8.88534 3.53804e-15 2065.73 0.996792
-840 50.9144 62.4872 34.9398 4.37862 4.36663 2.75697 0.0125752 8.88439 3.8608e-15 2067.25 0.996719
-841 58.5754 57.0447 1.66959 1.04355 2.19357 1.23488 0.00765038 8.91239 3.68421e-15 2072.15 0.996723
-842 64.3267 57.0385 4.98604 -0.73934 1.49968 -0.362587 -0.00359123 8.87303 3.5216e-15 2061.38 0.996781
-843 68.1545 62.4775 4.99658 -2.65388 2.63313 1.1631 0.003306 8.91802 3.92113e-15 2072.44 0.99669
-844 62.396 62.4858 1.68137 -2.25157 4.09488 3.46416 0.00225486 8.88336 3.57036e-15 2064.82 0.996779
-845 58.5537 56.9906 8.27988 -2.56535 -6.43194 -6.10992 -0.0117736 8.86336 3.34617e-15 2057.56 0.996837
-846 64.2943 57.0285 11.6248 -5.91749 -0.159403 -2.64132 0.00876934 8.89915 3.7571e-15 2069.58 0.99672
-847 68.1619 62.4825 11.6608 -1.4636 3.49064 3.36325 -0.00736711 8.89141 3.75877e-15 2064.49 0.996756
-848 62.4185 62.4478 8.32631 1.58348 -2.10579 1.83126 -7.76898e-05 8.86534 3.44856e-15 2060.48 0.996819
-849 58.5946 57.0364 14.9354 4.20281 1.10051 -5.46623 0.00161337 8.87427 3.50673e-15 2062.74 0.996793
-850 64.3327 57.031 18.2792 0.458864 0.154345 -2.25474 -0.0149745 8.90164 3.63976e-15 2065.05 0.996759
-851 68.1886 62.4749 18.309 2.98864 2.36911 2.53962 0.0130583 8.89633 3.94885e-15 2069.9 0.996703
-852 62.3785 62.453 14.9685 -5.3628 -1.27095 -0.0550752 -0.0101523 8.88004 3.65918e-15 2061.48 0.996774
-853 58.5891 57.0366 21.6084 3.47367 1.07618 -1.49435 -0.000121371 8.88961 3.6137e-15 2065.64 0.996776
-854 64.3244 57.0207 24.9344 -0.938331 -1.50048 -1.59974 0.00490079 8.88668 3.71037e-15 2066.09 0.996753
-855 68.1652 62.4725 24.953 -0.855132 1.87031 1.14849 -0.00567685 8.8882 3.6279e-15 2064.16 0.996777
-856 62.427 62.4573 21.6133 2.80358 -0.780508 -0.815816 -0.00980043 8.88045 3.52677e-15 2061.63 0.996802
-857 58.5483 57.0368 28.2711 -3.52398 1.03181 0.0107214 -0.00134785 8.90525 3.81413e-15 2068.72 0.996718
-858 64.3381 57.0219 31.582 1.15204 -1.18639 -2.63711 0.00742426 8.87544 3.51023e-15 2064.22 0.996798
-859 68.1535 62.4641 31.587 -2.54799 0.350318 -1.83174 -0.00357359 8.90395 3.68046e-15 2067.96 0.996763
-860 62.3987 62.4731 28.2802 -1.55834 2.16234 1.49636 0.00568519 8.90144 3.89757e-15 2069.41 0.99671
-861 58.5794 57.0202 34.9413 1.7429 -1.52144 2.9475 -0.00458682 8.9056 3.6703e-15 2068.1 0.99674
-862 64.3444 57.0199 38.2904 2.56729 -1.6454 7.00226 0.00178499 8.82759 3.049e-15 2052.81 0.996897
-863 68.1491 62.4769 38.2303 -3.46774 2.796 -3.40283 0.0109664 8.85531 3.24859e-15 2060.68 0.996853
-864 62.4163 62.4572 34.929 1.02572 -0.690751 1.0074 0.00933631 8.90011 3.70856e-15 2069.9 0.996733
-ITEM: TIMESTEP
-7
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.961821 2.73974 1.65258 0.279543 3.46711 -1.55416 0.000509211 8.88683 1.2425e-14 2065.38 0.996237
-2 6.71769 2.70971 4.97057 -0.69691 -0.829243 -2.53641 -0.00616007 8.90793 1.33852e-14 2068.48 0.996171
-3 10.5423 8.14073 4.99997 -2.78994 -1.0871 1.68237 0.0199506 8.88812 1.28746e-14 2069.8 0.996206
-4 4.81934 8.14527 1.67456 2.6321 -0.30631 1.69091 -0.0147395 8.90062 1.30384e-14 2065.09 0.9962
-5 0.978181 2.70328 8.31198 2.84476 -1.63845 -0.273187 0.00110629 8.87151 1.22299e-14 2062.25 0.99626
-6 6.70989 2.68932 11.6289 -1.69526 -3.69156 -1.81243 0.00673803 8.90944 1.42402e-14 2071.56 0.99611
-7 10.5437 8.1459 11.6448 -2.37158 -0.0933182 0.27967 0.0157256 8.88498 1.2847e-14 2068.24 0.996213
-8 4.80822 8.15937 8.32403 1.08163 1.75445 1.21005 -0.00201234 8.874 1.16832e-14 2062.1 0.996286
-9 0.922734 2.72428 14.9417 -5.06086 1.10107 -3.58715 0.00922352 8.91812 1.36168e-14 2073.91 0.99617
-10 6.7111 2.71654 18.3099 -1.60142 0.28853 2.13276 0.0116382 8.90628 1.36273e-14 2071.91 0.996157
-11 10.507 8.12916 18.2784 -7.77515 -2.61118 -2.00293 -0.00816701 8.90826 1.31173e-14 2068.12 0.996177
-12 4.8026 8.13296 14.9785 0.221859 -2.38025 1.82794 0.00941524 8.86253 1.22938e-14 2062.11 0.996246
-13 0.974786 2.70853 21.6334 1.81829 -1.1051 1.76322 -0.0100267 8.91574 1.30807e-14 2069.3 0.996221
-14 6.68717 2.71003 24.9431 -4.99075 -0.875457 -0.207516 -0.00919273 8.90029 1.22767e-14 2066.18 0.99626
-15 10.5795 8.16793 24.9182 2.60251 2.77936 -4.05636 -0.0053053 8.87028 1.19804e-14 2060.62 0.996276
-16 4.78611 8.14141 21.6085 -2.0385 -0.702956 -1.55837 -0.0039534 8.89593 1.38762e-14 2066.41 0.996139
-17 0.936514 2.73635 28.2522 -3.52298 2.92125 -2.78112 -0.00696461 8.90758 1.34101e-14 2068.23 0.996185
-18 6.74147 2.75898 31.5718 3.13989 6.16144 -3.50651 -0.000986243 8.89155 1.2728e-14 2066.07 0.99623
-19 10.5506 8.14352 31.6107 -1.42615 -0.542565 2.06657 -0.0014767 8.89016 1.27241e-14 2065.67 0.996239
-20 4.7666 8.14318 28.3032 -4.81913 -0.38991 4.58293 -0.002623 8.91569 1.37768e-14 2070.89 0.996149
-21 0.966625 2.69722 34.912 0.876291 -2.38856 -1.4623 0.00138647 8.93093 1.33015e-14 2074.97 0.996171
-22 6.72497 2.73959 38.2353 0.592728 3.03903 -2.05171 0.00852103 8.91377 1.31299e-14 2072.83 0.996192
-23 10.5799 8.15401 38.2679 2.52798 0.837048 2.80015 -0.0144053 8.91299 1.34472e-14 2067.79 0.996188
-24 4.82905 8.17043 34.9295 3.93857 3.34461 0.917532 0.00438096 8.89382 1.3497e-14 2067.71 0.996195
-25 12.4994 2.71252 1.66468 2.27001 -0.430265 0.134875 0.0119422 8.9004 1.31618e-14 2070.7 0.996223
-26 18.2612 2.72534 4.97161 2.84604 1.29931 -2.41345 0.0109051 8.91262 1.4003e-14 2073.11 0.996135
-27 22.069 8.14615 4.97929 -1.92485 -0.0608189 -1.30538 -0.00427038 8.89943 1.29006e-14 2067.05 0.996221
-28 16.311 8.1386 1.64891 -1.46112 -1.12866 -2.25665 0.00726868 8.90875 1.43902e-14 2071.52 0.996131
-29 12.4679 2.71937 8.29961 -2.09667 0.450461 -2.18479 -0.00872466 8.88775 1.24853e-14 2063.62 0.996243
-30 18.2507 2.70237 11.68 1.15648 -2.18902 5.49792 -0.0115172 8.90293 1.32214e-14 2066.28 0.996173
-31 22.0416 8.15618 11.6402 -5.83812 1.63114 -0.208576 -0.0244813 8.89927 1.20095e-14 2062.7 0.996292
-32 16.3069 8.15528 8.31583 -2.12947 1.03402 0.482932 -0.00110789 8.8886 1.21219e-14 2065.41 0.996268
-33 12.4747 2.69937 14.93 -0.979408 -2.47318 -5.16754 -0.00678752 8.9292 1.36177e-14 2072.88 0.996139
-34 18.2519 2.72667 18.2993 1.19596 1.48358 0.776397 0.000112574 8.89567 1.25683e-14 2067.19 0.996222
-35 22.1208 8.12769 18.2887 5.07305 -2.25789 -0.578483 0.00189292 8.91701 1.26108e-14 2072.09 0.996248
-36 16.3151 8.20243 14.9458 -1.03708 7.66462 -3.19031 -0.0159827 8.92769 1.31317e-14 2070.59 0.996177
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-767 22.0861 62.4683 38.2605 0.549167 1.04253 1.70198 0.00731215 8.88154 1.24976e-14 2065.7 0.99626
-768 16.3438 62.4609 34.9158 3.19533 -0.126947 -1.19891 0.0167794 8.89135 1.33962e-14 2069.83 0.996182
-769 24.0153 57.0337 1.65541 1.70734 0.66936 -1.20072 -0.000837308 8.90315 1.32809e-14 2068.6 0.996163
-770 29.7616 56.983 4.97169 -0.556431 -6.38484 -2.39819 -0.0290754 8.93275 1.27253e-14 2068.86 0.996222
-771 33.5822 62.4643 4.99753 -3.69163 0.149332 1.22155 0.0117189 8.90404 1.36058e-14 2071.45 0.996171
-772 27.8392 62.4576 1.69692 -0.90757 -0.465585 4.92427 0.0121064 8.8754 1.29616e-14 2065.43 0.996203
-773 24.0031 57.0375 8.29779 0.0126967 0.965431 -2.33434 0.000485389 8.8641 1.19007e-14 2060.54 0.996271
-774 29.7897 57.0445 11.6154 3.65934 2.12201 -3.78382 -0.00624289 8.88613 1.21787e-14 2063.8 0.996249
-775 33.5816 62.4825 11.6902 -3.44439 2.85551 7.02087 -0.00316131 8.88187 1.24816e-14 2063.54 0.996255
-776 27.8617 62.4773 8.34971 2.67 2.15152 4.90848 0.0104595 8.90843 1.37733e-14 2072.13 0.996138
-777 23.9918 57.0211 14.9459 -1.72218 -1.12493 -3.0115 -0.0206404 8.87946 1.14789e-14 2059.3 0.996308
-778 29.792 57.0109 18.336 3.67035 -2.81921 6.33414 -0.0044141 8.87107 1.15737e-14 2060.96 0.996312
-779 33.6267 62.4746 18.2967 2.92974 1.85687 0.896857 -0.0150517 8.8993 1.28113e-14 2064.74 0.996209
-780 27.8639 62.4677 14.9689 2.77113 1.00618 0.117264 -0.00329934 8.91718 1.31438e-14 2071.05 0.996183
-781 24.0126 57.0495 21.615 1.1754 2.95957 -0.688687 0.000211081 8.91954 1.33845e-14 2072.3 0.996159
-782 29.769 57.0125 24.9238 0.841314 -2.34996 -3.13592 0.00421398 8.89037 1.29924e-14 2066.94 0.996185
-783 33.5843 62.4594 24.9758 -2.75957 -0.603271 4.21121 0.00122106 8.90096 1.27543e-14 2068.55 0.996217
-784 27.8708 62.4524 21.5887 3.89269 -1.37513 -4.14481 0.000262385 8.91287 1.30725e-14 2070.88 0.996213
-785 24.0142 57.0106 28.2524 1.47764 -2.93469 -2.79937 0.0123577 8.8576 1.22601e-14 2061.69 0.996246
-786 29.7549 57.0207 31.5932 -1.34535 -1.43235 -0.434907 -0.00822277 8.88819 1.22449e-14 2063.81 0.996256
-787 33.6017 62.4278 31.6237 -0.771512 -4.62961 3.85928 0.0139773 8.8783 1.30533e-14 2066.45 0.996196
-788 27.8747 62.4418 28.2911 4.66929 -2.64286 2.8424 -0.00171232 8.90637 1.42459e-14 2069.11 0.996111
-789 24.0313 57.0417 34.8991 3.90041 1.71047 -3.46613 0.0141669 8.88796 1.32155e-14 2068.56 0.996152
-790 29.762 57.042 38.2145 -0.0512354 1.76936 -5.0964 -0.008879 8.8611 1.16625e-14 2057.89 0.996308
-791 33.6036 62.4607 38.2604 -0.359276 0.118916 1.53959 -0.0144549 8.89097 1.23201e-14 2063.08 0.996252
-792 27.8453 62.4552 34.9117 0.504277 -1.007 -1.62113 0.00536361 8.85676 1.17577e-14 2060 0.996296
-793 35.5401 57.0231 1.66275 2.03875 -0.799159 -0.135825 0.0230318 8.89148 1.34234e-14 2071.19 0.996166
-794 41.2853 57.0164 5.00956 0.0656975 -1.59508 3.03788 -0.00606463 8.89292 1.27571e-14 2065.29 0.996211
-795 45.1352 62.4361 4.9894 1.27703 -3.43992 -0.0348956 -0.000152575 8.91166 1.33664e-14 2070.55 0.996165
-796 39.3353 62.4584 1.65592 -4.33249 -0.471202 -1.01922 -0.020044 8.89628 1.27938e-14 2063.02 0.996244
-797 35.5291 57.0368 8.29339 0.596683 0.928169 -3.15792 0.0120197 8.89224 1.29143e-14 2069 0.996197
-798 41.279 57.012 11.6399 -1.18205 -2.51574 -0.0449035 -0.00628907 8.892 1.25983e-14 2065.04 0.99623
-799 45.1225 62.4613 11.6258 -0.522833 -0.280623 -2.25623 -0.0130525 8.89109 1.26673e-14 2063.42 0.996211
-800 39.36 62.4432 8.32503 -0.769169 -2.4994 1.52273 0.000899721 8.89565 1.3027e-14 2067.36 0.996198
-801 35.5182 57.0593 14.9816 -0.912191 4.04533 1.97829 -0.00407949 8.9142 1.33494e-14 2070.26 0.996157
-802 41.277 57.0377 18.2801 -1.27507 1.17573 -2.0222 -0.00638942 8.90671 1.31043e-14 2068.17 0.996183
-803 45.1238 62.4224 18.2719 -0.590192 -5.71768 -3.02026 0.0128701 8.87003 1.2277e-14 2064.44 0.996238
-804 39.3577 62.4735 14.9833 -1.0177 1.42198 2.50413 -0.0128392 8.90054 1.21358e-14 2065.46 0.996256
-805 35.4915 57.0309 21.5947 -4.56183 0.144972 -3.31324 -0.00783276 8.9307 1.28506e-14 2072.95 0.996187
-806 41.3095 57.0363 24.9788 3.37518 0.776665 4.53504 0.00627726 8.92657 1.42695e-14 2075.1 0.996118
-807 45.1456 62.4623 24.9354 2.68053 0.0717473 -1.35847 -0.00142127 8.88543 1.26722e-14 2064.68 0.996237
-808 39.3458 62.443 21.6288 -3.2012 -2.3296 1.3086 0.00243016 8.86192 1.13176e-14 2060.46 0.996331
-809 35.5589 57.0568 28.2785 4.58376 4.01565 1.00195 -0.0083049 8.87647 1.23045e-14 2061.3 0.996254
-810 41.3379 57.024 31.5963 7.446 -0.896572 -0.149251 0.00256756 8.92162 1.48934e-14 2073.27 0.996104
-811 45.1497 62.4412 31.6219 3.12826 -2.82531 3.44611 0.0138539 8.89498 1.40406e-14 2069.99 0.996152
-812 39.3804 62.4448 28.2987 2.15701 -2.32638 3.85503 0.0117034 8.87966 1.29137e-14 2066.24 0.996228
-813 35.4843 57.0406 34.9485 -6.12434 1.458 3.5414 -0.00909584 8.87001 1.27037e-14 2059.77 0.996232
-814 41.3145 57.0271 38.2477 4.05311 -0.304539 -0.109603 -0.0153624 8.90553 1.31108e-14 2066 0.996211
-815 45.1113 62.4538 38.2362 -2.28617 -1.11239 -1.91705 0.000605779 8.89596 1.36544e-14 2067.38 0.996158
-816 39.3676 62.4675 34.8721 0.214104 0.845299 -7.44703 -0.0073849 8.90867 1.47731e-14 2068.41 0.996088
-817 47.0386 57.0243 1.67037 -1.28142 -0.943426 1.03306 -0.000440138 8.90213 1.26594e-14 2068.45 0.996197
-818 52.8157 57.0217 4.99088 1.24207 -1.24315 0.327912 0.00818373 8.86714 1.19537e-14 2062.83 0.996237
-819 56.6639 62.4693 4.97887 2.26509 1.30923 -1.52193 -0.00798872 8.88605 1.20367e-14 2063.41 0.996256
-820 50.8612 62.4415 1.66576 -3.87658 -2.99508 0.572747 -0.0103745 8.85584 1.11856e-14 2056.45 0.996332
-821 47.0303 57.0348 8.30755 -2.68756 0.551409 -1.2082 -0.00386067 8.87085 1.18318e-14 2061.04 0.996277
-822 52.8206 57.0482 11.6156 1.70472 2.58903 -3.85083 0.0102383 8.89506 1.307e-14 2069.23 0.996154
-823 56.6662 62.4613 11.674 2.68576 -0.141878 4.70871 -0.00247608 8.88787 1.24832e-14 2064.98 0.996223
-824 50.8769 62.4664 8.31186 -1.56306 0.79189 -0.566144 0.00740831 8.87198 1.22028e-14 2063.69 0.996248
-825 47.0417 57.0284 14.976 -0.909767 0.0364981 1.36604 -0.0126121 8.8854 1.2125e-14 2062.28 0.996265
-826 52.8042 57.0231 18.3117 -0.576413 -0.986938 2.6757 0.00785518 8.88129 1.24556e-14 2065.78 0.996222
-827 56.6817 62.4567 18.2634 4.57368 -0.729917 -4.49049 0.00401456 8.86583 1.24585e-14 2061.68 0.996206
-828 50.8947 62.4491 14.9425 1.29297 -1.77791 -3.52115 -0.0123728 8.90218 1.25041e-14 2065.92 0.996219
-829 47.0281 57.0438 21.6295 -2.62521 1.94518 1.49652 -0.00177111 8.90933 1.32309e-14 2069.7 0.996181
-830 52.8292 57.0262 24.9133 3.0175 -0.659658 -4.68179 0.0176003 8.88935 1.26877e-14 2069.57 0.996205
-831 56.6599 62.4618 24.9452 1.4723 0.134135 -0.154021 0.00940604 8.92101 1.30656e-14 2074.57 0.996166
-832 50.8992 62.4742 21.6354 1.63674 1.64074 2.12561 -0.0133093 8.88119 1.16545e-14 2061.23 0.996294
-833 47.0395 57.0617 28.3058 -1.09083 4.46839 4.91848 0.00458851 8.9242 1.44116e-14 2074.24 0.996107
-834 52.8243 57.0029 31.6005 2.53047 -4.09596 0.461555 -0.0158986 8.84244 1.10655e-14 2052.42 0.996343
-835 56.6714 62.4809 31.5655 3.53703 3.04529 -4.58602 -0.00420023 8.88141 1.29339e-14 2063.24 0.996218
-836 50.8827 62.4594 28.2828 -0.67498 -0.360522 1.84299 -0.0160734 8.89566 1.25188e-14 2063.73 0.996257
-837 47.0461 57.0248 34.9283 -0.122057 -0.588246 0.826221 0.00637844 8.88349 1.26403e-14 2065.92 0.996246
-838 52.8061 57.0251 38.2415 -0.451128 -0.592972 -1.04828 -0.00623522 8.86484 1.14744e-14 2059.26 0.996297
-839 56.6776 62.4758 38.2411 3.98777 2.10096 -1.28269 0.00691253 8.89486 1.2272e-14 2068.45 0.996244
-840 50.9186 62.4915 34.9427 4.18733 4.3564 2.90389 0.0131693 8.88809 1.32309e-14 2068.37 0.996172
-841 58.5765 57.0468 1.67088 1.06027 2.16679 1.28945 0.00301801 8.91437 1.27138e-14 2071.8 0.996166
-842 64.326 57.0401 4.98579 -0.699584 1.5125 -0.250294 -0.00624949 8.87365 1.1951e-14 2061.14 0.996254
-843 68.1518 62.4801 4.99782 -2.69996 2.69275 1.23557 0.00525137 8.90366 1.33837e-14 2070.01 0.996138
-844 62.3937 62.4899 1.68484 -2.28405 4.09815 3.46579 0.00544327 8.87889 1.22557e-14 2064.75 0.996242
-845 58.5512 56.9841 8.27379 -2.55941 -6.5276 -6.08707 -0.0132959 8.85338 1.12602e-14 2055.31 0.996325
-846 64.2885 57.0283 11.6221 -5.87093 -0.117257 -2.74592 0.00524842 8.9028 1.28852e-14 2069.81 0.996169
-847 68.1604 62.486 11.6642 -1.52085 3.44362 3.39938 -0.0104347 8.88248 1.27189e-14 2062.14 0.996226
-848 62.4201 62.4456 8.32791 1.63828 -2.18753 1.60132 -0.00335669 8.87233 1.17509e-14 2061.46 0.996291
-849 58.5987 57.0374 14.9298 4.10093 1.03643 -5.59973 0.00287935 8.87825 1.19784e-14 2064.06 0.996258
-850 64.3331 57.0312 18.277 0.423939 0.188533 -2.19615 -0.0137677 8.90524 1.24518e-14 2066.27 0.996218
-851 68.1915 62.4771 18.3115 2.93876 2.23089 2.51306 0.0135916 8.90502 1.36276e-14 2072.07 0.996145
-852 62.3731 62.4516 14.9685 -5.42815 -1.40585 -0.0133517 -0.0145027 8.883 1.23809e-14 2061.38 0.996247
-853 58.5927 57.0377 21.607 3.64969 1.09979 -1.41644 -0.00250659 8.87672 1.22739e-14 2062.59 0.996245
-854 64.3235 57.0192 24.9329 -0.930982 -1.53715 -1.52006 0.00488867 8.88846 1.2712e-14 2066.67 0.996211
-855 68.1644 62.4744 24.9541 -0.813347 1.94668 1.1407 -0.00955847 8.88731 1.24212e-14 2063.35 0.996244
-856 62.43 62.4564 21.6124 2.97254 -0.919914 -0.809896 -0.00799257 8.86957 1.19583e-14 2059.89 0.996279
-857 58.5447 57.0378 28.2711 -3.58803 0.947138 0.00280101 0.000991933 8.9035 1.30666e-14 2069.06 0.996169
-858 64.3394 57.0207 31.5795 1.2939 -1.24978 -2.41381 0.0109778 8.87464 1.20784e-14 2065.01 0.99626
-859 68.1509 62.4644 31.5852 -2.53984 0.341542 -1.73071 -0.00919384 8.91268 1.2768e-14 2068.83 0.996215
-860 62.3972 62.4752 28.2816 -1.53382 2.16324 1.44684 -0.000158702 8.91005 1.34227e-14 2070.21 0.996158
-861 58.5812 57.0187 34.9441 1.79654 -1.50753 2.80747 -0.00791648 8.90399 1.25656e-14 2067.26 0.996196
-862 64.347 57.0183 38.2973 2.59642 -1.59821 6.84554 0.00203478 8.84425 1.04227e-14 2056.6 0.996382
-863 68.1458 62.4796 38.2268 -3.29564 2.70746 -3.46133 0.00576914 8.8482 1.10943e-14 2058.25 0.996333
-864 62.4175 62.4568 34.9299 1.15651 -0.455368 0.8651 0.00714651 8.89951 1.27889e-14 2069.51 0.996183
-ITEM: TIMESTEP
-8
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.961863 2.74332 1.65102 0.042337 3.58527 -1.56184 -0.0083437 8.87867 3.57902e-14 2061.97 0.995708
-2 6.7169 2.70895 4.96796 -0.78802 -0.765792 -2.61489 -0.00507125 8.90038 3.87742e-14 2067.31 0.995627
-3 10.5396 8.13977 5.00166 -2.72191 -0.959212 1.69003 0.019053 8.89577 3.79057e-14 2071.45 0.99565
-4 4.82191 8.14501 1.67602 2.5692 -0.25254 1.46629 -0.0128443 8.90105 3.78791e-14 2065.79 0.995661
-5 0.981055 2.70172 8.31159 2.87376 -1.56312 -0.387399 -0.00364781 8.88475 3.54237e-14 2064.25 0.995725
-6 6.70809 2.68558 11.6271 -1.79943 -3.73874 -1.7767 0.00850655 8.91239 4.14355e-14 2072.78 0.995551
-7 10.5414 8.14583 11.645 -2.31476 -0.0715714 0.170379 0.016564 8.88471 3.75148e-14 2068.56 0.995666
-8 4.80928 8.16127 8.32545 1.06104 1.89553 1.4194 -0.00542667 8.87502 3.3811e-14 2061.79 0.995758
-9 0.917738 2.72521 14.9382 -4.99621 0.924872 -3.47568 0.0121444 8.92259 4.0285e-14 2075.7 0.995602
-10 6.70946 2.71698 18.312 -1.63554 0.443262 2.07407 0.00928385 8.90665 3.98176e-14 2071.7 0.995601
-11 10.4991 8.12672 18.2767 -7.83864 -2.44045 -1.67365 -0.0110461 8.91999 3.81328e-14 2070.21 0.995625
-12 4.80273 8.13065 14.9803 0.126702 -2.30366 1.78971 0.00846245 8.86447 3.54712e-14 2062.52 0.995715
-13 0.976561 2.70753 21.6349 1.77573 -0.998512 1.49198 -0.00686401 8.92115 3.86044e-14 2071.33 0.995666
-14 6.68214 2.70932 24.9431 -5.03198 -0.703578 -0.0496315 -0.00615775 8.89892 3.58145e-14 2066.73 0.995718
-15 10.582 8.17081 24.9141 2.5213 2.87858 -4.09503 -0.0112973 8.86116 3.42464e-14 2057.6 0.995759
-16 4.7842 8.14084 21.6069 -1.90749 -0.577042 -1.58148 -0.006053 8.89425 3.97808e-14 2065.81 0.9956
-17 0.932989 2.73923 28.2493 -3.52588 2.88322 -2.95423 -0.00863615 8.90108 3.89904e-14 2066.69 0.995643
-18 6.74456 2.76531 31.5684 3.09595 6.32762 -3.45207 -0.00284123 8.87533 3.67716e-14 2062.43 0.9957
-19 10.5492 8.14313 31.6126 -1.43972 -0.384345 1.90476 0.0031497 8.89168 3.71958e-14 2067.18 0.995695
-20 4.76167 8.14263 28.3079 -4.92924 -0.554945 4.70876 0.000378535 8.90144 3.9752e-14 2068.7 0.995602
-21 0.967464 2.69492 34.9106 0.839115 -2.30228 -1.34926 0.00225278 8.94292 3.95553e-14 2077.92 0.995597
-22 6.72538 2.74259 38.2332 0.403525 3.00083 -2.11112 0.00444338 8.91341 3.86e-14 2072.1 0.995635
-23 10.5824 8.15487 38.2707 2.53159 0.853729 2.80221 -0.014985 8.92423 3.96254e-14 2070.27 0.995635
-24 4.83293 8.17368 34.9306 3.8739 3.24456 1.04696 0.000472608 8.89037 3.92623e-14 2066.35 0.995654
-25 12.5018 2.71219 1.66476 2.39712 -0.3362 0.0711006 0.0130205 8.8985 3.88453e-14 2070.74 0.995669
-26 18.264 2.72661 4.9691 2.76056 1.26393 -2.51777 0.0105961 8.9057 4.09283e-14 2071.79 0.995579
-27 22.0671 8.14595 4.97804 -1.88588 -0.20328 -1.25909 -0.00381139 8.90495 3.77367e-14 2068.53 0.995674
-28 16.3096 8.13749 1.64666 -1.41364 -1.10691 -2.24662 0.0069303 8.91854 4.24079e-14 2073.74 0.995568
-29 12.466 2.71977 8.29756 -1.95904 0.398243 -2.04986 -0.0133502 8.89032 3.6116e-14 2063.38 0.99571
-30 18.252 2.70012 11.6854 1.24891 -2.25375 5.47513 -0.0122551 8.89199 3.798e-14 2063.99 0.995638
-31 22.0357 8.15792 11.6399 -5.83535 1.74546 -0.261803 -0.0244072 8.89482 3.49478e-14 2061.97 0.995763
-32 16.3046 8.15652 8.31649 -2.27659 1.23975 0.65692 -0.00371743 8.87785 3.51414e-14 2062.77 0.995737
-33 12.4736 2.6967 14.9249 -1.11114 -2.67217 -5.11802 -0.00694745 8.91961 3.94965e-14 2071.01 0.995584
-34 18.253 2.72814 18.3002 1.19328 1.46482 0.958785 -0.000651435 8.89166 3.65857e-14 2066.37 0.99568
-35 22.1258 8.12549 18.2881 5.00668 -2.19962 -0.560521 0.00925196 8.92863 3.78512e-14 2076.34 0.995678
-36 16.3142 8.21015 14.9425 -0.870851 7.71892 -3.29213 -0.00793223 8.91436 3.82557e-14 2069.67 0.995626
-37 12.4675 2.70747 21.6468 -1.67524 -1.03995 3.69881 0.00324285 8.85839 3.34703e-14 2060.1 0.995763
-38 18.1869 2.73004 24.9096 -6.93598 1.93951 -4.24199 0.00192805 8.91319 3.76128e-14 2071.51 0.995643
-39 22.0146 8.12899 24.9429 -8.82841 -2.34709 -0.287726 0.00267601 8.84149 3.31216e-14 2056.37 0.995807
-40 16.3468 8.17241 21.6428 3.19285 3.27628 2.96938 -0.0181503 8.85937 3.26458e-14 2055.74 0.995807
-41 12.512 2.70034 28.2574 3.83313 -1.89593 -1.74295 -0.0121314 8.8652 3.4418e-14 2058.28 0.995761
-42 18.2113 2.71387 31.5942 -3.83351 -0.275111 -0.508197 -0.00676662 8.90928 4.02528e-14 2068.84 0.995625
-43 22.0701 8.12857 31.5868 -1.83068 -2.4229 -1.5477 -0.0119998 8.88288 3.56586e-14 2062.08 0.995722
-44 16.3152 8.17289 28.2913 -0.663968 3.09457 2.62958 -0.000954359 8.89128 3.71226e-14 2066.23 0.995692
-45 12.4584 2.72389 34.9188 -2.91841 1.14559 -0.716477 0.00707431 8.89146 3.90917e-14 2067.98 0.995655
-46 18.2423 2.73623 38.2536 0.17162 2.38396 0.282986 0.00551912 8.94887 4.62801e-14 2079.92 0.995485
-47 22.1054 8.18234 38.2512 2.64069 4.43373 0.312617 0.0135223 8.90398 4.1728e-14 2072.04 0.995578
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-775 33.5783 62.4853 11.6971 -3.38139 2.77597 6.96281 -0.00536476 8.90081 3.65802e-14 2067.31 0.995711
-776 27.8644 62.4795 8.35467 2.73352 2.24829 4.96278 0.0111991 8.89761 4.00832e-14 2070.2 0.995586
-777 23.9899 57.0201 14.9428 -1.83743 -0.994351 -3.15775 -0.0192183 8.87688 3.31343e-14 2059.25 0.995786
-778 29.7956 57.0081 18.3425 3.52294 -2.78521 6.43278 -0.0045801 8.87012 3.37425e-14 2060.92 0.995786
-779 33.6297 62.4766 18.2975 3.02053 1.96445 0.879397 -0.0176917 8.9 3.72114e-14 2064.53 0.995673
-780 27.8666 62.4685 14.9691 2.71695 0.785185 0.140088 -0.0050598 8.93172 3.8809e-14 2073.97 0.99562
-781 24.014 57.0524 21.6145 1.44253 2.92026 -0.579772 -0.00383169 8.91348 3.89351e-14 2070.37 0.995606
-782 29.7696 57.0101 24.9209 0.644311 -2.41677 -2.9916 0.00718991 8.89607 3.78615e-14 2069 0.995636
-783 33.5813 62.4589 24.9799 -3.02855 -0.464854 4.1576 0.00294598 8.89487 3.72465e-14 2067.83 0.995672
-784 27.8748 62.451 21.5846 3.97589 -1.37997 -4.09951 0.00343321 8.90928 3.84764e-14 2071 0.995659
-785 24.0159 57.0076 28.2495 1.66565 -2.93404 -2.91475 0.0101461 8.85061 3.50843e-14 2059.93 0.995723
-786 29.7536 57.0192 31.5928 -1.38018 -1.53279 -0.397102 -0.0094326 8.88291 3.53677e-14 2062.63 0.995725
-787 33.601 62.4233 31.6273 -0.774364 -4.47345 3.66368 0.00916733 8.89049 3.7986e-14 2068.23 0.99565
-788 27.8793 62.439 28.2939 4.64481 -2.75534 2.81473 -0.0106519 8.91535 4.12447e-14 2069.33 0.995561
-789 24.035 57.0433 34.8958 3.7334 1.61362 -3.33569 0.0120742 8.9015 3.84233e-14 2071.2 0.995597
-790 29.7619 57.0438 38.2093 -0.115835 1.8206 -5.23357 0.0007163 8.85636 3.36826e-14 2059.12 0.995786
-791 33.6035 62.4609 38.2622 -0.192408 0.175809 1.76373 -0.0111412 8.89358 3.58335e-14 2064.54 0.995716
-792 27.8458 62.4545 34.9102 0.459662 -0.766441 -1.56946 0.0135893 8.87228 3.44299e-14 2065.25 0.995757
-793 35.5421 57.0223 1.66251 1.94225 -0.714415 -0.238761 0.0270547 8.89606 3.9469e-14 2073.23 0.995605
-794 41.2853 57.0147 5.01246 -0.0280136 -1.74258 2.89936 -0.000133943 8.90606 3.73298e-14 2069.55 0.99566
-795 45.1366 62.4327 4.9892 1.41008 -3.35607 -0.205287 0.0047165 8.9115 3.90523e-14 2071.76 0.995608
-796 39.3309 62.458 1.65489 -4.40279 -0.410108 -1.0365 -0.0222512 8.90512 3.71951e-14 2064.63 0.995708
-797 35.5297 57.0376 8.29019 0.63239 0.823821 -3.19979 0.0122022 8.88999 3.76848e-14 2068.76 0.995649
-798 41.2778 57.0094 11.6397 -1.18206 -2.52261 -0.174999 -0.00271963 8.8871 3.65035e-14 2064.96 0.995693
-799 45.1219 62.4612 11.6234 -0.548352 -0.155716 -2.32966 -0.0161722 8.89415 3.65759e-14 2063.61 0.995677
-800 39.3592 62.4405 8.32646 -0.713466 -2.68926 1.43244 -0.00419328 8.89221 3.77722e-14 2065.75 0.995659
-801 35.5174 57.0635 14.9836 -0.79915 4.18458 2.03506 -0.0103339 8.90701 3.86848e-14 2067.61 0.995612
-802 41.2758 57.0388 18.2782 -1.28162 1.05382 -1.95571 -0.00476079 8.9053 3.81749e-14 2068.42 0.995636
-803 45.1232 62.4168 18.269 -0.667562 -5.64238 -2.85902 0.0184722 8.87851 3.57949e-14 2067.64 0.995694
-804 39.3566 62.4748 14.9859 -1.04961 1.31869 2.57845 -0.0131152 8.89673 3.52882e-14 2064.79 0.995719
-805 35.487 57.0308 21.5913 -4.50572 -0.0460146 -3.48148 -0.00480899 8.93729 3.80693e-14 2075.21 0.99562
-806 41.313 57.037 24.9833 3.49125 0.731125 4.54291 0.00755408 8.93137 4.20738e-14 2076.61 0.995547
-807 45.1484 62.4625 24.9339 2.74738 0.155226 -1.4314 0.00668964 8.86908 3.66508e-14 2063.13 0.995704
-808 39.3425 62.4408 21.6302 -3.29939 -2.19186 1.38278 0.00344942 8.85478 3.28428e-14 2059.36 0.995809
-809 35.5635 57.0608 28.2795 4.60692 4.03897 0.963695 -0.0156537 8.86843 3.52925e-14 2058.22 0.995735
-810 41.3452 57.0232 31.5961 7.36534 -0.82004 -0.232543 0.00284162 8.93468 4.38273e-14 2076.32 0.995534
-811 45.153 62.4384 31.6255 3.29694 -2.8391 3.57168 0.0170168 8.89002 4.09651e-14 2069.81 0.995601
-812 39.3827 62.4426 28.3026 2.29896 -2.25837 3.93638 0.0142038 8.87162 3.75379e-14 2065.27 0.99569
-813 35.4782 57.0422 34.9521 -6.07517 1.58284 3.6048 -0.012453 8.87896 3.65274e-14 2061.16 0.995706
-814 41.3185 57.0269 38.2476 4.0041 -0.217594 -0.139152 -0.0147652 8.91649 3.83181e-14 2068.66 0.995663
-815 45.109 62.4528 38.2341 -2.27326 -0.956413 -2.14052 0.00884736 8.89244 3.96661e-14 2068.59 0.99561
-816 39.3678 62.4683 34.8648 0.235214 0.759022 -7.23207 -0.0081778 8.92775 4.29292e-14 2072.5 0.995529
-817 47.0374 57.0235 1.67156 -1.22254 -0.792727 1.19413 -0.00356303 8.89012 3.6578e-14 2065.44 0.995659
-818 52.8169 57.0206 4.99113 1.26428 -1.11398 0.249891 0.00307686 8.86898 3.4319e-14 2062.34 0.995707
-819 56.6663 62.4705 4.97749 2.40841 1.20456 -1.38544 -0.0151095 8.87505 3.45517e-14 2059.75 0.995733
-820 50.8572 62.4384 1.66646 -3.97114 -3.12703 0.693942 -0.00908999 8.85616 3.22397e-14 2056.98 0.995817
-821 47.0276 57.0352 8.3065 -2.67492 0.461973 -1.051 -0.00367683 8.87896 3.42839e-14 2063.01 0.995745
-822 52.8223 57.0508 11.6116 1.76855 2.59975 -3.97186 0.0120254 8.8904 3.78207e-14 2068.83 0.995606
-823 56.6691 62.461 11.6787 2.83847 -0.331255 4.66449 0.00890171 8.8843 3.62424e-14 2066.84 0.995681
-824 50.8753 62.4671 8.31108 -1.60384 0.685627 -0.778818 0.00443764 8.86762 3.52018e-14 2062.33 0.995718
-825 47.0406 57.0284 14.9772 -1.03848 0.00113217 1.25526 -0.0172151 8.88975 3.50235e-14 2062.43 0.995734
-826 52.8035 57.0221 18.3144 -0.660097 -1.0598 2.73236 0.000346748 8.88598 3.61036e-14 2065.38 0.995684
-827 56.6861 62.4559 18.2589 4.43813 -0.835351 -4.44039 0.00345738 8.8787 3.58844e-14 2064.5 0.99567
-828 50.896 62.4473 14.939 1.31221 -1.74187 -3.49006 -0.0049824 8.90648 3.64432e-14 2068.61 0.995671
-829 47.0255 57.0458 21.6311 -2.58619 2.01979 1.62141 -0.0136303 8.90586 3.83448e-14 2066.65 0.995639
-830 52.8321 57.0255 24.9086 2.88008 -0.690617 -4.69895 0.0194335 8.89409 3.7208e-14 2071.17 0.99565
-831 56.6615 62.4621 24.9451 1.57656 0.302923 -0.0939071 0.00510556 8.92284 3.83635e-14 2074.25 0.995603
-832 50.9008 62.4758 21.6376 1.57872 1.62161 2.2161 -0.0252042 8.88828 3.36663e-14 2060.4 0.99577
-833 47.0384 57.0662 28.3106 -1.12997 4.50584 4.85006 0.00568858 8.91832 4.20761e-14 2073.44 0.995546
-834 52.8266 56.9988 31.6011 2.27751 -4.05616 0.651516 -0.0168506 8.84188 3.15874e-14 2052.28 0.99584
-835 56.6749 62.4841 31.5608 3.51333 3.14036 -4.61448 -0.00903231 8.87891 3.73233e-14 2061.88 0.995689
-836 50.8819 62.4589 28.2848 -0.767335 -0.51331 1.98247 -0.0182514 8.88596 3.62429e-14 2061.4 0.995729
-837 47.0463 57.0241 34.929 0.135509 -0.638779 0.711344 0.00594276 8.88917 3.70512e-14 2067.24 0.995702
-838 52.8055 57.0246 38.2402 -0.574483 -0.477945 -1.27737 -0.00938331 8.86524 3.31082e-14 2058.87 0.995777
-839 56.6814 62.4781 38.2398 3.7873 2.28439 -1.28349 0.0154589 8.89567 3.61494e-14 2070.65 0.995691
-840 50.9226 62.4957 34.9455 3.94963 4.14707 2.82871 0.0120006 8.90686 3.88652e-14 2072.32 0.995613
-841 58.5776 57.0488 1.67224 1.11498 1.93455 1.35421 0.00749901 8.91003 3.71091e-14 2072.04 0.995609
-842 64.3253 57.0417 4.9856 -0.713652 1.64996 -0.193411 -0.00641547 8.87536 3.45054e-14 2061.67 0.995725
-843 68.1491 62.4828 4.99903 -2.65042 2.67697 1.21637 0.011142 8.90384 3.88424e-14 2071.51 0.995582
-844 62.3914 62.4942 1.68827 -2.32832 4.25882 3.43212 0.00573137 8.86784 3.5428e-14 2062.66 0.995711
-845 58.5486 56.9776 8.26779 -2.5938 -6.51697 -6.00518 -0.0095621 8.85153 3.22873e-14 2055.9 0.995813
-846 64.2826 57.0281 11.6192 -5.90585 -0.256048 -2.8346 0.00440046 8.90215 3.7455e-14 2069.7 0.995618
-847 68.1588 62.4894 11.6676 -1.58424 3.40438 3.40106 -0.0118267 8.87753 3.65075e-14 2060.99 0.9957
-848 62.4216 62.4435 8.32957 1.50485 -2.12308 1.66598 -0.00783076 8.8743 3.39133e-14 2061.13 0.995765
-849 58.6028 57.0385 14.924 4.06382 1.04084 -5.71278 0.00542833 8.87569 3.47702e-14 2064.26 0.995723
-850 64.3336 57.0314 18.2747 0.503077 0.216365 -2.33385 -0.0168138 8.89834 3.59971e-14 2064.36 0.995682
-851 68.1945 62.4794 18.314 2.99475 2.31372 2.49164 0.0154908 8.90196 3.98065e-14 2072.03 0.995588
-852 62.3676 62.4502 14.9683 -5.44026 -1.35508 -0.113123 -0.0158256 8.88584 3.56674e-14 2061.9 0.995718
-853 58.5963 57.0388 21.6055 3.57692 1.06758 -1.53552 -0.00278501 8.87597 3.5501e-14 2062.57 0.995714
-854 64.3225 57.0176 24.9316 -1.03134 -1.5964 -1.2914 0.00749165 8.89908 3.7231e-14 2069.69 0.99566
-855 68.1635 62.4766 24.9553 -0.908831 2.16254 1.13956 -0.00994922 8.87623 3.59037e-14 2061.1 0.995718
-856 62.4329 62.4556 21.6119 2.88078 -0.848248 -0.591615 -0.00675532 8.86999 3.45121e-14 2060.44 0.995754
-857 58.5415 57.0388 28.2711 -3.21548 1.05602 0.0189382 0.00112844 8.9211 3.8325e-14 2073.04 0.995609
-858 64.3408 57.0192 31.5771 1.40233 -1.46005 -2.41165 0.0114315 8.87314 3.52508e-14 2064.99 0.995723
-859 68.1485 62.4649 31.5834 -2.43074 0.479555 -1.81114 -0.00675371 8.91884 3.76231e-14 2070.86 0.995661
-860 62.3956 62.4774 28.2831 -1.57587 2.15668 1.47466 -0.00723146 8.91148 3.90841e-14 2069.22 0.995609
-861 58.5831 57.0172 34.947 1.86585 -1.53029 2.86772 -0.00409596 8.90406 3.65837e-14 2068.29 0.995649
-862 64.3495 57.0166 38.304 2.42985 -1.64003 6.71857 0.00314838 8.85086 3.03157e-14 2058.44 0.995863
-863 68.1426 62.4825 38.2233 -3.23907 2.83688 -3.52375 0.00473148 8.8493 3.21533e-14 2058.46 0.995814
-864 62.4186 62.4563 34.9307 1.14264 -0.466561 0.747768 0.00948547 8.89307 3.72635e-14 2068.85 0.995635
-ITEM: TIMESTEP
-9
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.961784 2.74674 1.64947 -0.0795033 3.41495 -1.54042 -0.0129549 8.89176 9.13819e-14 2063.97 0.995174
-2 6.71631 2.70806 4.96517 -0.592313 -0.885587 -2.78516 -0.0100236 8.89525 9.86209e-14 2065.37 0.995089
-3 10.537 8.13893 5.00326 -2.59784 -0.849702 1.60003 0.0185772 8.90201 9.83698e-14 2072.88 0.995091
-4 4.82452 8.14473 1.6776 2.61191 -0.285433 1.57335 -0.00938965 8.89984 9.72719e-14 2066.47 0.99512
-5 0.984081 2.70019 8.3113 3.02621 -1.52788 -0.291485 -0.00385023 8.88281 9.03707e-14 2064 0.995191
-6 6.70637 2.6818 11.6255 -1.72748 -3.78174 -1.6335 0.00837087 8.91267 1.06256e-13 2073.02 0.994991
-7 10.539 8.14599 11.6452 -2.32739 0.161143 0.209376 0.0134941 8.88258 9.65236e-14 2067.66 0.995121
-8 4.81019 8.16327 8.32673 0.909211 2.00553 1.27962 -0.000345467 8.87848 8.67193e-14 2063.81 0.995224
-9 0.912707 2.72607 14.9346 -5.03079 0.861166 -3.59471 0.00572201 8.9168 1.04203e-13 2073.31 0.995042
-10 6.70777 2.71725 18.3141 -1.6882 0.267578 2.06863 0.00503297 8.9055 1.02247e-13 2070.76 0.995048
-11 10.4915 8.12438 18.275 -7.67488 -2.33453 -1.68789 -0.0112629 8.92991 9.81082e-14 2072.48 0.995066
-12 4.80277 8.12829 14.9821 0.0460898 -2.362 1.80874 0.00851111 8.87644 9.09478e-14 2065.28 0.995177
-13 0.978276 2.70631 21.6364 1.7146 -1.22552 1.45503 -0.00735118 8.93326 1.00848e-13 2074.01 0.995103
-14 6.67722 2.70855 24.9431 -4.92326 -0.778946 0.0103298 -0.00513157 8.90083 9.21694e-14 2067.56 0.995173
-15 10.5844 8.17367 24.9099 2.44041 2.86777 -4.1894 -0.0137169 8.85067 8.59753e-14 2055.04 0.995249
-16 4.78222 8.14041 21.6055 -1.97564 -0.429337 -1.41041 -0.0139571 8.89997 1.00779e-13 2065.55 0.995061
-17 0.929541 2.7421 28.2462 -3.44809 2.8613 -3.03546 -0.00942319 8.91346 1.00419e-13 2069.37 0.995094
-18 6.74781 2.77172 31.5648 3.24768 6.41019 -3.62427 -0.00870518 8.85709 9.28311e-14 2057.5 0.995183
-19 10.5476 8.14279 31.6147 -1.61219 -0.339409 2.05776 0.0030151 8.88128 9.52811e-14 2065.14 0.995158
-20 4.75689 8.1423 28.3127 -4.78034 -0.328903 4.77472 0.00368705 8.90602 1.01567e-13 2070.59 0.995049
-21 0.968313 2.69264 34.9093 0.848841 -2.27496 -1.35213 -0.0020833 8.94274 1.02939e-13 2077.18 0.995025
-22 6.72576 2.74552 38.231 0.382249 2.92675 -2.21673 0.0115984 8.90784 9.97526e-14 2072.65 0.995076
-23 10.5851 8.15564 38.2735 2.68504 0.776675 2.82236 -0.0157154 8.92165 1.02535e-13 2069.77 0.995085
-24 4.83682 8.17678 34.9316 3.8917 3.09953 1.05596 0.00281097 8.89784 1.01129e-13 2068.64 0.995106
-25 12.5042 2.71198 1.66482 2.38707 -0.211234 0.0661073 0.00834401 8.89603 1.00342e-13 2069.43 0.99512
-26 18.2667 2.72794 4.96651 2.75083 1.33399 -2.59008 0.00556199 8.89976 1.04841e-13 2069.66 0.995029
-27 22.0652 8.14578 4.97662 -1.9377 -0.164657 -1.41729 -0.00848436 8.89323 9.64145e-14 2065.25 0.995136
-28 16.3082 8.13646 1.64434 -1.43456 -1.02636 -2.31802 0.00461299 8.93339 1.10393e-13 2076.62 0.994998
-29 12.464 2.72016 8.29551 -2.02726 0.39482 -2.04405 -0.0122087 8.88506 9.19569e-14 2062.7 0.995179
-30 18.2534 2.69781 11.691 1.36816 -2.3091 5.57684 -0.00749748 8.88355 9.62419e-14 2063.41 0.995106
-31 22.0303 8.15978 11.6397 -5.47566 1.85619 -0.189236 -0.0223077 8.90912 9.03197e-14 2065.66 0.995224
-32 16.3023 8.15753 8.31722 -2.32737 1.01381 0.726292 -0.00585137 8.88345 9.00453e-14 2063.7 0.995204
-33 12.4724 2.69406 14.9197 -1.22022 -2.64008 -5.12406 -0.00380477 8.91187 1.00828e-13 2070.24 0.995032
-34 18.2545 2.72972 18.3011 1.44423 1.58441 0.837785 0.00179506 8.88834 9.37698e-14 2066.39 0.995139
-35 22.1306 8.1231 18.2875 4.83793 -2.39375 -0.66059 0.00942907 8.92983 9.98437e-14 2076.85 0.995107
-36 16.3134 8.21768 14.9392 -0.793871 7.53169 -3.28705 -0.00621059 8.92775 9.90547e-14 2073.1 0.995066
-37 12.4657 2.70653 21.6505 -1.79095 -0.937311 3.74134 0.00124697 8.84324 8.44382e-14 2056.64 0.995249
-38 18.1799 2.732 24.9052 -6.92331 1.96099 -4.43879 -0.00367378 8.90443 9.65778e-14 2068.67 0.995096
-39 22.0058 8.12644 24.9424 -8.76071 -2.54792 -0.4258 0.00845322 8.84951 8.49313e-14 2059.5 0.995285
-40 16.3501 8.17585 21.6459 3.3236 3.43313 3.10054 -0.0201842 8.84533 8.22357e-14 2052.51 0.995304
-41 12.5157 2.69868 28.2557 3.71772 -1.65649 -1.70291 -0.0156637 8.88984 8.81055e-14 2062.97 0.995229
-42 18.2077 2.71362 31.5938 -3.6625 -0.248785 -0.44845 -0.00712386 8.91294 1.03911e-13 2069.75 0.995074
-43 22.0684 8.12617 31.5853 -1.75853 -2.39866 -1.42337 -0.013307 8.88422 9.09753e-14 2062.29 0.995193
-44 16.3146 8.17591 28.2939 -0.620099 3.02207 2.60864 0.00258237 8.8847 9.50829e-14 2065.78 0.995152
-45 12.4554 2.7251 34.9179 -2.97148 1.20751 -0.899747 0.00744137 8.89181 1.00521e-13 2068.34 0.995108
-46 18.2425 2.73856 38.2539 0.182135 2.33078 0.331919 0.00621953 8.95261 1.20842e-13 2081.08 0.994901
-47 22.108 8.18679 38.2515 2.5816 4.44437 0.294603 0.00987383 8.90765 1.07459e-13 2072.26 0.995021
-48 16.3134 8.08796 34.9568 -1.01078 -6.44178 3.67355 0.0158073 8.94248 1.18147e-13 2080.97 0.994894
-49 23.992 2.68322 1.69697 -1.21791 -3.72856 3.39762 0.00649563 8.9188 1.07622e-13 2073.91 0.995026
-50 29.7437 2.72917 4.9942 -2.3737 1.29394 0.440717 0.00162391 8.92428 1.12451e-13 2074.06 0.99497
-51 33.636 8.10852 4.94107 3.42377 -4.1721 -5.4327 0.000137735 8.91306 1.04242e-13 2071.34 0.995018
-52 27.8234 8.16476 1.66784 -2.36182 1.81836 0.645258 0.00878602 8.89429 1.01621e-13 2069.17 0.995072
-53 23.9872 2.75016 8.31529 -1.74679 3.85064 -0.186098 0.000918052 8.86832 9.35555e-14 2061.93 0.995185
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-783 33.5784 62.4584 24.984 -2.94447 -0.503372 4.03994 0.00283175 8.90474 9.62343e-14 2070.11 0.995121
-784 27.8788 62.4496 21.5807 3.98409 -1.40915 -3.90268 -0.00076693 8.92296 1.00202e-13 2073.22 0.995099
-785 24.0174 57.0047 28.2466 1.52896 -2.94656 -2.88576 0.00916165 8.85894 8.93227e-14 2061.69 0.995195
-786 29.7522 57.0178 31.5926 -1.3793 -1.44906 -0.232131 -0.00846739 8.88075 9.02894e-14 2062.58 0.995195
-787 33.6002 62.4188 31.631 -0.724596 -4.55072 3.63588 0.00806897 8.88526 9.71695e-14 2067.09 0.995107
-788 27.884 62.4363 28.2968 4.6752 -2.78345 2.90164 -0.0116146 8.91973 1.05746e-13 2070.26 0.995009
-789 24.0388 57.045 34.8926 3.78799 1.67591 -3.18373 0.0193335 8.89132 9.85245e-14 2070.79 0.995043
-790 29.7617 57.0455 38.2042 -0.231996 1.72941 -5.10678 -0.00359784 8.86839 8.63243e-14 2060.96 0.99526
-791 33.6032 62.4611 38.2639 -0.238342 0.190768 1.7207 -0.0118427 8.89789 9.21549e-14 2065.51 0.995177
-792 27.8461 62.4537 34.9087 0.320234 -0.762979 -1.4263 0.0117869 8.87749 8.90618e-14 2066.18 0.995217
-793 35.5439 57.0217 1.66247 1.81589 -0.642687 -0.045665 0.0337999 8.90886 1.03084e-13 2077.6 0.995032
-794 41.2851 57.013 5.01535 -0.154823 -1.73637 2.88876 -0.0045286 8.90615 9.59705e-14 2068.85 0.995112
-795 45.1383 62.4293 4.98891 1.63836 -3.39937 -0.287668 0.00478809 8.90237 1.00073e-13 2070.04 0.995057
-796 39.3265 62.4576 1.65381 -4.34328 -0.476894 -1.07328 -0.0200094 8.91045 9.56726e-14 2066.45 0.995167
-797 35.5303 57.0384 8.28693 0.549823 0.77534 -3.26475 0.00533511 8.88695 9.64636e-14 2066.86 0.995106
-798 41.2768 57.0068 11.6395 -1.07605 -2.67897 -0.224014 -0.00455836 8.88563 9.31106e-14 2064.46 0.995157
-799 45.1214 62.4608 11.6209 -0.558559 -0.34311 -2.52368 -0.0105694 8.88798 9.30632e-14 2063.69 0.995144
-800 39.3586 62.4378 8.32777 -0.66595 -2.70204 1.30815 -0.00263401 8.8864 9.62492e-14 2065.05 0.995122
-801 35.5167 57.0677 14.9856 -0.747563 4.19871 1.91891 -0.0137037 8.90818 9.88141e-14 2067.34 0.995068
-802 41.2744 57.0399 18.276 -1.30345 1.17459 -2.1721 -0.00210241 8.89086 9.73729e-14 2066.12 0.995095
-803 45.1224 62.411 18.2661 -0.781845 -5.80135 -2.92417 0.01747 8.86582 9.12106e-14 2064.93 0.995157
-804 39.3554 62.4761 14.9886 -1.21895 1.25043 2.69317 -0.0184753 8.88835 8.98674e-14 2062.07 0.99519
-805 35.4824 57.0309 21.5878 -4.5998 0.0592421 -3.47948 -0.00218415 8.93024 9.87562e-14 2074.48 0.995056
-806 41.3166 57.0379 24.9879 3.61633 0.809213 4.55613 0.00481857 8.92217 1.0826e-13 2074.28 0.994984
-807 45.1509 62.4627 24.9327 2.54147 0.226858 -1.25108 0.00196119 8.87558 9.34648e-14 2063.7 0.995171
-808 39.3393 62.4386 21.6315 -3.23927 -2.15792 1.31831 0.00800531 8.86005 8.43233e-14 2061.64 0.995281
-809 35.568 57.0649 28.2805 4.48851 4.12711 1.03966 -0.0144356 8.86778 8.95796e-14 2058.54 0.995216
-810 41.3525 57.0225 31.5958 7.27837 -0.687281 -0.275318 0.000407866 8.95151 1.14198e-13 2079.59 0.994955
-811 45.1563 62.4356 31.629 3.2338 -2.81338 3.51035 0.0143729 8.89953 1.05681e-13 2071.48 0.995045
-812 39.3851 62.4403 28.3065 2.40747 -2.31181 3.94891 0.0158687 8.86114 9.58542e-14 2063.6 0.995156
-813 35.4722 57.0437 34.9555 -5.95061 1.52704 3.45883 -0.0128448 8.89532 9.37263e-14 2064.75 0.995169
-814 41.3226 57.0265 38.2473 4.08046 -0.316977 -0.249927 -0.0153723 8.91379 9.8738e-14 2068.16 0.995117
-815 45.1067 62.4519 38.2319 -2.28477 -0.9266 -2.18572 0.0101822 8.89527 1.01915e-13 2069.68 0.99506
-816 39.3681 62.469 34.8575 0.279817 0.739134 -7.28307 -0.00402403 8.9263 1.10268e-13 2073.29 0.994969
-817 47.0363 57.0229 1.67294 -1.13144 -0.622793 1.37575 -0.00748816 8.89409 9.31885e-14 2065.65 0.99512
-818 52.8182 57.0194 4.99153 1.23177 -1.12103 0.400555 -0.00189434 8.86049 8.65279e-14 2059.67 0.995185
-819 56.6687 62.4718 4.97614 2.46099 1.24576 -1.34953 -0.0171014 8.87234 8.73896e-14 2058.95 0.995212
-820 50.8532 62.4351 1.66707 -4.03178 -3.33356 0.607783 -0.0124176 8.85078 8.18128e-14 2055.32 0.995306
-821 47.0247 57.0355 8.30538 -2.91782 0.251591 -1.11183 -0.00096918 8.87642 8.75748e-14 2063.24 0.995213
-822 52.8241 57.0535 11.6078 1.8128 2.64555 -3.87952 0.00524382 8.89396 9.62958e-14 2068.35 0.99506
-823 56.6721 62.4606 11.683 3.05995 -0.387859 4.36587 0.0139195 8.88032 9.26188e-14 2067.27 0.995137
-824 50.8737 62.468 8.31042 -1.62619 0.907843 -0.656737 0.0100192 8.86848 8.97581e-14 2063.9 0.995184
-825 47.0395 57.0283 14.9785 -1.13017 -0.039366 1.23722 -0.0172097 8.89112 8.91866e-14 2062.92 0.995203
-826 52.8028 57.021 18.317 -0.713428 -1.05593 2.5699 -0.005919 8.89337 9.21237e-14 2065.82 0.995144
-827 56.6905 62.4548 18.2545 4.37003 -1.03657 -4.39819 -0.00211809 8.87878 9.09498e-14 2063.53 0.995137
-828 50.8974 62.4457 14.9355 1.3999 -1.60066 -3.48607 -0.00734943 8.90194 9.31652e-14 2067.34 0.995128
-829 47.0229 57.0478 21.6326 -2.58685 1.93678 1.53577 -0.0112978 8.89965 9.7587e-14 2066.03 0.995099
-830 52.8352 57.0248 24.9039 3.13309 -0.718756 -4.78983 0.0182413 8.87935 9.52291e-14 2067.99 0.995105
-831 56.6631 62.4623 24.945 1.59866 0.177975 -0.0884021 0.00713918 8.92574 9.92287e-14 2075.52 0.995035
-832 50.9024 62.4774 21.6399 1.5849 1.65401 2.26946 -0.0202822 8.88744 8.58387e-14 2061.47 0.995242
-833 47.0371 57.0709 28.3155 -1.26947 4.6686 4.84569 0.00555158 8.89803 1.07073e-13 2069.31 0.994997
-834 52.8288 56.9949 31.6019 2.23082 -3.88703 0.788246 -0.0169115 8.85322 8.01182e-14 2054.87 0.995331
-835 56.6784 62.4873 31.5562 3.40604 3.16096 -4.63768 -0.0111322 8.87986 9.53042e-14 2061.83 0.995161
-836 50.8812 62.4584 28.2867 -0.74497 -0.504401 1.95189 -0.0198267 8.89609 9.28829e-14 2063.42 0.995197
-837 47.0463 57.0236 34.9298 -0.0200334 -0.548937 0.855945 0.00357847 8.8928 9.56712e-14 2067.71 0.995157
-838 52.805 57.0241 38.2389 -0.520677 -0.465214 -1.34906 -0.00999092 8.86583 8.43848e-14 2059.06 0.995256
-839 56.685 62.4801 38.2385 3.60049 2.00448 -1.2875 0.0170214 8.91227 9.46043e-14 2074.72 0.995126
-840 50.9265 62.4998 34.9483 3.8847 4.13468 2.74199 0.0134756 8.91311 1.00994e-13 2074.17 0.99505
-841 58.5787 57.0507 1.67355 1.10459 1.89031 1.30824 0.00543304 8.9067 9.53484e-14 2071.1 0.995055
-842 64.3246 57.0433 4.98545 -0.696352 1.63174 -0.142572 -0.00702061 8.87346 8.79104e-14 2061.33 0.995199
-843 68.1464 62.4856 5.00031 -2.71044 2.73064 1.27593 0.00638805 8.893 9.86039e-14 2068.4 0.995036
-844 62.3892 62.4983 1.69177 -2.19889 4.13153 3.49466 0.00592283 8.87266 9.06629e-14 2063.92 0.995177
-845 58.5459 56.971 8.2618 -2.68661 -6.54506 -5.98498 -0.0116196 8.84195 8.1414e-14 2053.61 0.995307
-846 64.2767 57.0278 11.6163 -5.86398 -0.296449 -2.92377 0.00677272 8.90759 9.61399e-14 2071.57 0.995063
-847 68.1572 62.4927 11.6711 -1.64637 3.26063 3.47975 -0.0159086 8.86891 9.20529e-14 2058.48 0.99518
-848 62.423 62.4414 8.33136 1.4174 -2.08757 1.78577 -0.00915458 8.87725 8.63467e-14 2061.67 0.995237
-849 58.6072 57.0395 14.9184 4.38262 0.994867 -5.66984 0.00344266 8.86711 8.84522e-14 2062.21 0.995194
-850 64.334 57.0315 18.2722 0.420595 0.113564 -2.4809 -0.0195297 8.89956 9.18408e-14 2064.24 0.995147
-851 68.1973 62.4817 18.3164 2.8173 2.29203 2.39678 0.0231254 8.91749 1.0359e-13 2077.17 0.995016
-852 62.3621 62.4488 14.9682 -5.48255 -1.38899 -0.142741 -0.0120248 8.87499 9.0528e-14 2060.6 0.995193
-853 58.5999 57.04 21.604 3.57735 1.1742 -1.43213 0.00244353 8.87069 9.05605e-14 2062.76 0.995184
-854 64.3212 57.0159 24.9303 -1.27714 -1.69136 -1.27833 0.0109829 8.89463 9.60542e-14 2069.7 0.99511
-855 68.1627 62.4785 24.9564 -0.795174 1.8904 1.1412 -0.0114696 8.87747 9.18085e-14 2061.24 0.995191
-856 62.4358 62.4547 21.6113 2.89479 -0.811296 -0.532641 -0.00695081 8.87257 8.81175e-14 2061.15 0.995227
-857 58.5384 57.0399 28.2713 -3.07214 1.08298 0.168292 0.0040741 8.92876 9.93769e-14 2075.51 0.995042
-858 64.3421 57.0176 31.5748 1.33415 -1.59075 -2.34353 0.00838824 8.87438 9.06183e-14 2064.81 0.995186
-859 68.146 62.4653 31.5817 -2.48437 0.379054 -1.7357 -0.00566022 8.91388 9.72118e-14 2070.25 0.995109
-860 62.3939 62.4797 28.2846 -1.67071 2.29287 1.49362 -0.00535715 8.90693 1.00195e-13 2068.85 0.995061
-861 58.5851 57.0158 34.95 2.01131 -1.40659 3.0046 -0.00423262 8.90803 9.4229e-14 2069.31 0.9951
-862 64.3516 57.0151 38.3107 2.15944 -1.51704 6.70958 0.00672448 8.86488 7.84193e-14 2062.38 0.995333
-863 68.1392 62.4854 38.2198 -3.34437 2.98059 -3.49477 0.00108234 8.84126 8.17274e-14 2056.17 0.995301
-864 62.4199 62.4556 34.9315 1.27777 -0.730053 0.858864 0.0113476 8.89251 9.58447e-14 2069.33 0.995085
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-864
-ITEM: BOX BOUNDS pp pp pp
-0.0000000000000000e+00 6.9130545060664147e+01
-0.0000000000000000e+00 6.5176902932690410e+01
-0.0000000000000000e+00 3.9912538800000000e+01
-ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-1 0.961852 2.75025 1.64769 0.0681236 3.51158 -1.78425 -0.00849528 8.89087 2.11802e-13 2064.93 0.994637
-2 6.71572 2.7073 4.96243 -0.583825 -0.762884 -2.74499 -0.00378705 8.89771 2.28152e-13 2067.42 0.994545
-3 10.5342 8.13804 5.00486 -2.83636 -0.890035 1.60109 0.018513 8.89348 2.29385e-13 2071.27 0.994536
-4 4.82726 8.14432 1.67917 2.7334 -0.412541 1.57171 -0.0070966 8.88881 2.25261e-13 2064.81 0.994583
-5 0.987204 2.69861 8.31123 3.1227 -1.57432 -0.0679352 -0.00777716 8.87018 2.07647e-13 2060.67 0.994666
-6 6.70462 2.67812 11.6236 -1.7425 -3.68421 -1.85112 0.00468861 8.91689 2.46835e-13 2073.35 0.994431
-7 10.5368 8.1463 11.6455 -2.20379 0.309491 0.328278 0.0161651 8.87719 2.24421e-13 2067.29 0.994578
-8 4.81095 8.16541 8.32794 0.764018 2.13236 1.21146 -0.00137483 8.8863 2.01628e-13 2065.46 0.994686
-9 0.907732 2.727 14.9312 -4.97536 0.930242 -3.46032 0.00735975 8.91747 2.43749e-13 2074.02 0.994479
-10 6.70596 2.71728 18.3161 -1.80992 0.0319094 1.99284 0.00742774 8.91578 2.39112e-13 2073.67 0.994486
-11 10.4839 8.12209 18.2735 -7.57619 -2.28867 -1.55185 -0.0137861 8.93833 2.29014e-13 2073.95 0.994504
-12 4.80284 8.12605 14.9838 0.06957 -2.23947 1.70053 0.0144006 8.87179 2.11193e-13 2065.74 0.994638
-13 0.979907 2.70528 21.6379 1.63087 -1.02778 1.48816 -0.00410308 8.94014 2.38817e-13 2076.38 0.994534
-14 6.67216 2.70768 24.9431 -5.05479 -0.869813 0.0137794 -0.00286103 8.90225 2.15167e-13 2068.56 0.994626
-15 10.5868 8.1765 24.9058 2.35697 2.82765 -4.07793 -0.0091553 8.85354 1.96791e-13 2056.81 0.994735
-16 4.78019 8.14004 21.6041 -2.03632 -0.36302 -1.42071 -0.00635056 8.8889 2.31591e-13 2065.01 0.994524
-17 0.92611 2.74507 28.2433 -3.43011 2.97334 -2.96688 -0.00379904 8.916 2.3503e-13 2071.31 0.994539
-18 6.75112 2.77831 31.5612 3.30996 6.58955 -3.60464 -0.0088783 8.83954 2.11392e-13 2053.92 0.994676
-19 10.5459 8.14228 31.6167 -1.65101 -0.515455 2.04455 -0.00123323 8.87864 2.20495e-13 2063.88 0.994624
-20 4.7523 8.14195 28.3175 -4.58763 -0.35183 4.79412 -0.000920031 8.90985 2.35109e-13 2070.63 0.994496
-21 0.96912 2.6904 34.908 0.807029 -2.24225 -1.32551 -0.00342402 8.94885 2.42403e-13 2078.41 0.994449
-22 6.72613 2.74852 38.2289 0.374429 3.00143 -2.07597 0.013475 8.90969 2.33296e-13 2073.65 0.994515
-23 10.5876 8.15646 38.2762 2.43257 0.820228 2.72473 -0.0206984 8.93043 2.39955e-13 2070.79 0.994532
-24 4.84057 8.17979 34.9327 3.75113 3.01736 1.05017 0.00462089 8.90169 2.36152e-13 2070.05 0.994555
-25 12.5067 2.71185 1.66489 2.5093 -0.126484 0.066623 -0.000292551 8.89127 2.3297e-13 2066.78 0.994578
-26 18.2694 2.72937 4.96402 2.63699 1.43296 -2.48425 0.0074668 8.90168 2.43345e-13 2070.69 0.994476
-27 22.0632 8.14567 4.97503 -1.95841 -0.110188 -1.58732 -0.00959309 8.88884 2.2269e-13 2064.28 0.994601
-28 16.3068 8.13541 1.64208 -1.33643 -1.05224 -2.25992 0.00300088 8.93294 2.59057e-13 2076.4 0.994429
-29 12.4619 2.72062 8.29349 -2.01789 0.457508 -2.02728 -0.00772781 8.87947 2.11831e-13 2062.67 0.994649
-30 18.2549 2.69552 11.6966 1.51396 -2.29357 5.61066 -0.00529677 8.87376 2.20479e-13 2062 0.994577
-31 22.0246 8.16174 11.6398 -5.69507 1.95929 0.104799 -0.0241872 8.89581 2.09642e-13 2062.62 0.994694
-32 16.2999 8.15842 8.31807 -2.40335 0.894025 0.85921 -0.00474284 8.8746 2.07836e-13 2062.26 0.994675
-33 12.4713 2.69147 14.9147 -1.03333 -2.59156 -5.08652 -0.00102383 8.91169 2.33543e-13 2071.01 0.994479
-34 18.2558 2.7314 18.3021 1.30653 1.67849 0.979621 0.00447389 8.89014 2.17884e-13 2067.55 0.994595
-35 22.1355 8.12073 18.2868 4.82659 -2.36674 -0.623384 0.00844858 8.92967 2.37318e-13 2076.82 0.994536
-36 16.3126 8.22519 14.9358 -0.889286 7.50859 -3.42735 -0.00209622 8.9316 2.32283e-13 2075 0.994501
-37 12.4639 2.70558 21.6542 -1.78888 -0.952533 3.68045 -0.00239641 8.84369 1.93411e-13 2056.16 0.994736
-38 18.173 2.73417 24.9008 -6.96835 2.17007 -4.34796 -0.00831699 8.89534 2.23241e-13 2065.95 0.994556
-39 21.9971 8.12383 24.942 -8.74598 -2.61182 -0.463513 0.0154711 8.85494 1.98169e-13 2062.34 0.994755
-40 16.3536 8.17935 21.6489 3.43568 3.50201 3.03323 -0.0156086 8.84486 1.88648e-13 2053.57 0.994798
-41 12.5194 2.69726 28.2539 3.69269 -1.42114 -1.80412 -0.0205793 8.89667 2.04518e-13 2063.57 0.994697
-42 18.2039 2.71335 31.5932 -3.7601 -0.266605 -0.59254 -0.00373632 8.92521 2.44273e-13 2073.29 0.994514
-43 22.0667 8.12383 31.584 -1.62826 -2.33571 -1.35166 -0.0173717 8.8837 2.10196e-13 2061.51 0.994666
-44 16.314 8.17884 28.2964 -0.587592 2.93462 2.48134 0.00437047 8.88077 2.20719e-13 2065.53 0.994614
-45 12.4524 2.72626 34.9171 -3.02502 1.15901 -0.772433 0.00976669 8.88834 2.33977e-13 2068.31 0.994562
-46 18.2426 2.74078 38.2543 0.0580179 2.2203 0.379981 0.00246893 8.96799 2.86606e-13 2083.78 0.99431
-47 22.1105 8.19102 38.2516 2.48322 4.23487 0.180709 0.00871834 8.92199 2.52011e-13 2075.28 0.994455
-48 16.3124 8.08163 34.9605 -0.983426 -6.32879 3.70274 0.0169857 8.94869 2.78855e-13 2082.76 0.994306
-49 23.9907 2.67958 1.70007 -1.34107 -3.64368 3.10271 0.0132419 8.93636 2.54741e-13 2079.3 0.994448
-50 29.7413 2.73042 4.99471 -2.35032 1.24432 0.503474 -0.00294579 8.92328 2.61173e-13 2073.09 0.994411
-51 33.6395 8.1043 4.93559 3.44903 -4.2256 -5.48631 -0.00397351 8.90607 2.4029e-13 2069.19 0.994469
-52 27.8211 8.16654 1.66836 -2.33389 1.77639 0.519146 0.00382192 8.89297 2.35375e-13 2068.04 0.994527
-53 23.9855 2.75395 8.31518 -1.74708 3.79276 -0.112178 0.00497536 8.87461 2.16816e-13 2064.33 0.99465
-54 29.7464 2.7021 11.5974 -1.77478 -1.282 -4.26569 -0.0122615 8.89062 2.24232e-13 2064.08 0.994629
-55 33.6238 8.19686 11.6226 1.83118 5.14862 -1.67933 0.0177577 8.87761 2.19631e-13 2067.71 0.994596
-56 27.8383 8.19862 8.3644 -0.745492 5.24489 5.23546 0.00301679 8.87372 2.295e-13 2063.77 0.994538
-57 23.9949 2.77104 14.9981 -0.648188 5.31097 2.83377 0.0167395 8.94814 2.61383e-13 2082.56 0.994384
-58 29.785 2.71434 18.2674 1.86997 0.0281091 -2.46948 -0.00134226 8.88477 2.38012e-13 2065.19 0.994547
-59 33.6437 8.15375 18.3022 3.92801 0.704996 0.780084 0.000955739 8.89401 2.34946e-13 2067.65 0.994533
-60 27.793 8.17864 14.9992 -5.06592 3.32869 2.72279 0.00169578 8.94818 2.66829e-13 2079.38 0.994389
-61 24.0331 2.67872 21.593 3.32279 -3.56197 -2.39161 -0.000706678 8.90526 2.39436e-13 2069.68 0.994543
-62 29.7818 2.71317 24.9547 1.59152 -0.203417 1.12776 -0.00941984 8.89634 2.32614e-13 2065.92 0.994584
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-861 58.5872 57.0143 34.9528 2.1061 -1.46748 2.78285 -0.00253181 8.91657 2.2027e-13 2071.7 0.994544
-862 64.3541 57.0136 38.3176 2.45048 -1.46551 6.87178 0.00762201 8.8533 1.82393e-13 2060.31 0.994809
-863 68.1358 62.4886 38.2164 -3.39893 3.20792 -3.39052 -0.00217983 8.83837 1.87883e-13 2055.05 0.994791
-864 62.4212 62.4549 34.9323 1.3302 -0.642589 0.778121 0.00911906 8.88342 2.22112e-13 2067.13 0.994543
diff --git a/unittest/force-styles/tests/fix-timestep-dt_reset.yaml b/unittest/force-styles/tests/fix-timestep-dt_reset.yaml
deleted file mode 100644
index 79c361d838..0000000000
--- a/unittest/force-styles/tests/fix-timestep-dt_reset.yaml
+++ /dev/null
@@ -1,78 +0,0 @@
----
-lammps_version: 17 Apr 2024
-tags: generated
-date_generated: Fri Jun  7 18:46:06 2024
-epsilon: 2e-14
-skip_tests:
-prerequisites: ! |
-  atom full
-  fix nve
-  fix dt/reset
-pre_commands: ! ""
-post_commands: ! |
-  fix move all nve
-  fix test solute dt/reset 1 0.01 2.0 0.2 units box
-input_file: in.fourmol
-natoms: 29
-global_scalar: 0
-run_pos: ! |2
-    1 -1.6003377766874999e-01  2.6762166232400166e+00 -1.4936198894132252e-01
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-    6  3.8902193600951918e-01  2.8983391365961980e-01 -1.2786453119030559e+00
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-run_vel: ! |2
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-...
diff --git a/unittest/force-styles/tests/fix-timestep-freeze.yaml b/unittest/force-styles/tests/fix-timestep-freeze.yaml
deleted file mode 100644
index 33bdaa6b31..0000000000
--- a/unittest/force-styles/tests/fix-timestep-freeze.yaml
+++ /dev/null
@@ -1,77 +0,0 @@
----
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:18:00 2022
-epsilon: 2e-11
-skip_tests:
-prerequisites: ! |
-  atom sphere
-  fix freeze
-pre_commands: ! ""
-post_commands: ! |
-  fix move all nve
-  fix test solute freeze
-input_file: in.brownian
-natoms: 29
-global_vector: ! |-
-  3 0.031196595768690827 0.027176378299486714 -0.018248127489101762
-run_pos: ! |2
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-   16  2.6515619929959935e+00 -2.4164580153507993e+00  3.5904434895191586e-02
-   17  2.2323103228818271e+00 -2.0866200178232570e+00  1.1508699713803967e+00
-   18  2.1369701651509190e+00  3.0158507318424936e+00 -3.5179348274555937e+00
-   19  1.5355837133081183e+00  2.6255292347922397e+00 -4.2353987772399497e+00
-   20  2.7727573004039123e+00  3.6923910447382959e+00 -3.9330842457623234e+00
-   21  4.9040128090518982e+00 -4.0752348190254066e+00 -3.6210314733741300e+00
-   22  4.3582355554811203e+00 -4.2126119427992510e+00 -4.4612844197913537e+00
-   23  5.7439382850543934e+00 -3.5821957939727862e+00 -3.8766361297296963e+00
-   24  2.0689243587550665e+00  3.1513346917712659e+00  3.1550389764758857e+00
-   25  1.3045351337111810e+00  3.2665125710954817e+00  2.5111855269473398e+00
-   26  2.5809237403311265e+00  4.0117602606155351e+00  3.2212060529773248e+00
-   27 -1.9611343135760269e+00 -4.3563411936812422e+00  2.1098293111769051e+00
-   28 -2.7473562684448014e+00 -4.0200819932539504e+00  1.5830052163387485e+00
-   29 -1.3126000190074181e+00 -3.5962518039956493e+00  2.2746342468316909e+00
-run_vel: ! |2
-    1  7.7867804888392077e-04  1.7047228530841802e-02 -2.1582089259505630e-04
-    2  2.7129529964126462e-03  5.2784482698423705e-03  3.6014335254494771e-03
-    3 -1.2736791029204805e-03 -1.3974541598892304e-02 -3.2921473803217605e-04
-    4 -9.2828595122009308e-04 -6.6991688238371080e-03 -4.0996189392783757e-03
-    5 -1.1800848061603740e-03 -1.0047153968619141e-02  8.9901734029750995e-05
-    6 -3.0914004879905335e-04  5.9226312312574469e-02  8.0271015448535863e-04
-    7 -1.1037894966874103e-04 -1.6457202942861592e-02 -7.6694610847002475e-04
-    8  3.9060281273221989e-04 -3.3092081140500642e-03  1.5732069521849873e-04
-    9  1.2475530960659720e-03  3.1932872333445845e-03  1.1326388467761117e-03
-   10  4.5008983776042893e-04 -3.2706161456987355e-02 -2.2639522262760407e-04
-   11 -3.6977669078869707e-04 -3.8208979405711181e-03 -2.8967604321188693e-03
-   12  1.0850834530183159e-03 -5.9865405325317640e-04 -1.2901481412786638e-03
-   13  4.0754559196230639e-03  5.8000556188644685e-03 -7.6236632081370817e-04
-   14 -1.3837220448746613e-04 -5.8513645592200006e-03 -3.9124675613296149e-03
-   15 -4.3301707382721859e-03 -5.7874916835632629e-03  3.2246704604008991e-03
-   16 -9.6715751018414326e-05 -2.0337180407622935e-02  1.5015330084982936e-03
-   17  6.5692180538157174e-04  1.5347761197837846e-02  8.4018434079252094e-04
-   18 -8.0066836980328829e-04 -8.6272352268198854e-04 -1.4482916287850455e-03
-   19  1.2452384523271467e-03 -2.5061112055692713e-03  7.2998645869741087e-03
-   20  3.5930056005389287e-03  3.6938854790338886e-03  3.2322736694535398e-03
-   21 -1.4689186150745113e-03 -2.7352475069893978e-04  7.0581153530663884e-04
-   22 -7.0694198605565622e-03 -4.2577150334417351e-03  2.8079083578864597e-04
-   23  6.0446965741464600e-03 -1.4000132401387130e-03  2.5819752034683461e-03
-   24  3.1926469085296483e-04 -9.9445460268274993e-04  1.5000192558511764e-04
-   25  1.3789867280959787e-04 -4.4335884662300967e-03 -8.1807894939305785e-04
-   26  2.0485905358907227e-03  2.7813360186345745e-03  4.3245728521738623e-03
-   27  4.5604013457189118e-04 -1.0305533784689164e-03  2.1187984562018409e-04
-   28 -6.2544520812349170e-03  1.4127710889363543e-03 -1.8429822031806320e-03
-   29  6.4110655335637300e-04  3.1273431604200330e-03  3.7253670254479539e-03
-...
diff --git a/unittest/force-styles/tests/fix-timestep-langevin.yaml b/unittest/force-styles/tests/fix-timestep-langevin.yaml
deleted file mode 100644
index 261915d2df..0000000000
--- a/unittest/force-styles/tests/fix-timestep-langevin.yaml
+++ /dev/null
@@ -1,78 +0,0 @@
----
-lammps_version: 17 Apr 2024
-tags: generated
-date_generated: Fri Jun  7 22:27:03 2024
-epsilon: 5e-13
-skip_tests:
-prerequisites: ! |
-  atom full
-  fix nve
-  fix langevin
-pre_commands: ! ""
-post_commands: ! |
-  fix move all nve
-  fix test solute langevin 1.0 1.1 100.0 12345
-input_file: in.fourmol
-natoms: 29
-global_scalar: 0
-run_pos: ! |2
-    1 -2.7055090313586694e-01  2.4910966590147563e+00 -1.6705294560963727e-01
-    2  3.0987079845412696e-01  2.9610839877805746e+00 -8.5459524325379732e-01
-    3 -7.0386996646823097e-01  1.2305855748566847e+00 -6.2773437192538017e-01
-    4 -1.5818593211402618e+00  1.4838423312330078e+00 -1.2538438852110476e+00
-    5 -9.0689661365423446e-01  9.2663447672189947e-01  3.9957898638888245e-01
-    6  2.4854012545460827e-01  2.8271374005055028e-01 -1.2317017799278256e+00
-    7  3.4147739548587563e-01 -2.2556078859787890e-02 -2.5288632292033428e+00
-    8  1.1742427515980891e+00 -4.8866124257490434e-01 -6.3798491385998712e-01
-    9  1.3801252262364310e+00 -2.5253267058355489e-01  2.8355956271130822e-01
-   10  2.0508183581623944e+00 -1.4601189411076587e+00 -9.8314965328670689e-01
-   11  1.7878407390541606e+00 -1.9921666470548631e+00 -1.8891007055273996e+00
-   12  3.0061622062747184e+00 -4.9015488428157677e-01 -1.6231171725731901e+00
-   13  4.0515168414104252e+00 -8.9210824412751411e-01 -1.6398528105876284e+00
-   14  2.6065725097550789e+00 -4.1788302509622638e-01 -2.6632647823763125e+00
-   15  2.9697195566757086e+00  5.5433633101121271e-01 -1.2341714450953176e+00
-   16  2.6745714485471903e+00 -2.4123166330226682e+00 -2.3162241021634934e-02
-   17  2.2153906776153747e+00 -2.0898230225230767e+00  1.1960681630772538e+00
-   18  2.1369701704125093e+00  3.0158507413625451e+00 -3.5179348337241887e+00
-   19  1.5355837136083810e+00  2.6255292355369164e+00 -4.2353987779880198e+00
-   20  2.7727573005679180e+00  3.6923910449611483e+00 -3.9330842459137045e+00
-   21  4.9040128073304654e+00 -4.0752348173078365e+00 -3.6210314710024090e+00
-   22  4.3582355554443142e+00 -4.2126119427292243e+00 -4.4612844196322596e+00
-   23  5.7439382849314944e+00 -3.5821957939280122e+00 -3.8766361295943339e+00
-   24  2.0689243582474348e+00  3.1513346907267272e+00  3.1550389754914847e+00
-   25  1.3045351331590089e+00  3.2665125705889064e+00  2.5111855257625630e+00
-   26  2.5809237402718868e+00  4.0117602605486491e+00  3.2212060529099542e+00
-   27 -1.9611343130365799e+00 -4.3563411931354077e+00  2.1098293115504485e+00
-   28 -2.7473562684511776e+00 -4.0200819932377945e+00  1.5830052163432786e+00
-   29 -1.3126000191353682e+00 -3.5962518039479119e+00  2.2746342468732652e+00
-run_vel: ! |2
-    1  8.0705478931425330e-03  1.6362107862876427e-02  4.7071709463330225e-03
-    2  5.3483173500779215e-03  5.0331181951084958e-03 -1.3704289056370228e-03
-    3 -8.0984877445739335e-03 -1.2820946112635222e-02 -4.1086678354937305e-03
-    4 -3.7765994866665142e-03 -6.4817253165251783e-03 -1.0468592577407556e-03
-    5 -1.0790465934218339e-02 -9.7470437416945794e-03 -2.8026335267293105e-03
-    6 -3.9320548199141152e-02  4.6262665015138621e-02  3.6793194086275210e-02
-    7  9.6474427098401660e-04 -1.0059528342024048e-02 -5.1039868651214647e-02
-    8  7.7643837629280408e-03 -3.3631837407687190e-03  3.4288095030425715e-02
-    9  1.6741942981952772e-03  3.8830943745192287e-03  1.5038959617973389e-02
-   10  2.8846164965533303e-02 -2.8874511110636991e-02 -1.4916758392991759e-02
-   11 -4.6610686500751283e-03 -3.7039967441697855e-03 -2.2691266703544831e-03
-   12  2.1164606628449934e-03 -3.4220822539309897e-04 -2.9721139435000179e-03
-   13  2.7675842744650770e-03  5.7412365998513537e-03 -6.8769832313210846e-04
-   14  3.4050329464101669e-03 -5.7630361445629198e-03 -3.8157038373787307e-03
-   15 -1.7692894993641629e-03 -5.7003277137216909e-03  6.2432114728394076e-03
-   16  1.8497889640999712e-02 -1.3084756861649369e-02 -4.5242340837107285e-02
-   17 -1.2865930240855061e-02  9.6841909241713632e-03  3.6929177657810584e-02
-   18 -8.0065795034411913e-04 -8.6270474212220023e-04 -1.4483040678039620e-03
-   19  1.2452390826788078e-03 -2.5061097143551331e-03  7.2998631016558766e-03
-   20  3.5930060229653537e-03  3.6938860309789546e-03  3.2322732681250134e-03
-   21 -1.4689220119975671e-03 -2.7352132579288148e-04  7.0581620967593022e-04
-   22 -7.0694199249148144e-03 -4.2577148937079368e-03  2.8079117393182962e-04
-   23  6.0446963135573507e-03 -1.4000131625487825e-03  2.5819754828602225e-03
-   24  3.1926369083520970e-04 -9.9445664574012165e-04  1.4999998936213708e-04
-   25  1.3789756606877334e-04 -4.4335894794112684e-03 -8.1808132686606516e-04
-   26  2.0485904052219830e-03  2.7813358642201072e-03  4.3245727170167060e-03
-   27  4.5604120224184493e-04 -1.0305523011183196e-03  2.1188057828807350e-04
-   28 -6.2544520858559939e-03  1.4127711179204101e-03 -1.8429821887785932e-03
-   29  6.4110631663490928e-04  3.1273432727030488e-03  3.7253671094343694e-03
-...
diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
index a072de55f6..4b815ef384 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
@@ -4,14 +4,14 @@ date_generated: Fri Mar 18 22:17:59 2022
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
-  #atom full
-  #atom dipole
-  #atom sphere
-  #fix nve/sphere
-  #pair lj/cut/dipole/cut
+  atom full
+  atom dipole
+  atom sphere
+  fix nve/sphere
+  pair lj/cut/dipole/cut
 pre_commands: ! ""
 post_commands: ! |
-  pair_style lj/cut/dipole/cut 2.5 5.0
+  pair_style lj/cut/dipole/cut 8.0
   pair_coeff * * 0.0 3.0
   fix test solute nve/sphere
 input_file: in.dipole
diff --git a/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml b/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml
deleted file mode 100644
index 0a9016b124..0000000000
--- a/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml	
+++ /dev/null
@@ -1,91 +0,0 @@
----
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
-epsilon: 2e-14
-skip_tests:
-prerequisites: ! |
-  atom dpd
-  fix nve
-pre_commands: ! ""
-post_commands: ! |
-  fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1
-  set             atom * d_rdx 1.00
-  set             atom * d_h2 0.0
-  set             atom * d_no2 0.0
-  set             atom * d_n2 0.0
-  set             atom * d_hcn 0.0
-  set             atom * d_no 0.0
-  set             atom * d_h2o 0.0
-  set             atom * d_co 0.0
-  set             atom * d_co2 0.0
-  set             atom * dpd/theta 2065.00
-  timestep        0.001
-  pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
-  pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
-  pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00
-  fix 1 all shardlow
-  fix             2 all nve
-  fix             3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx
-input_file: in.dpdrx-shardlow
-natoms: 29
-run_pos: ! |2
-    1 -2.7045559764772636e-01  2.4912159908661540e+00 -1.6695851750890134e-01
-    2  3.1004029572800829e-01  2.9612354631162883e+00 -8.5466363035055182e-01
-    3 -7.0398551409567367e-01  1.2305509955796761e+00 -6.2777526927691529e-01
-    4 -1.5818159336524433e+00  1.4837407818931854e+00 -1.2538710836034257e+00
-    5 -9.0719763673143938e-01  9.2652103885754256e-01  3.9954210488744507e-01
-    6  2.4831720509137747e-01  2.8313021474851946e-01 -1.2314233328432578e+00
-    7  3.4143527679197477e-01 -2.2646550369995716e-02 -2.5292291416062129e+00
-    8  1.1743552228749641e+00 -4.8863228576130058e-01 -6.3783432890943681e-01
-    9  1.3800524229486879e+00 -2.5274721030864977e-01  2.8353985887494298e-01
-   10  2.0510765219972789e+00 -1.4604063739897442e+00 -9.8323745066910395e-01
-   11  1.7878031944038735e+00 -1.9921863272595286e+00 -1.8890602447323932e+00
-   12  3.0063007040474412e+00 -4.9013350497870395e-01 -1.6231898104999232e+00
-   13  4.0515402959329752e+00 -8.9202011603544384e-01 -1.6400005529743578e+00
-   14  2.6066963345551839e+00 -4.1789253964855821e-01 -2.6634003608660097e+00
-   15  2.9695287185765005e+00  5.5422613164855661e-01 -1.2342022021736101e+00
-   16  2.6747029694779090e+00 -2.4124119054031508e+00 -2.3435746001955464e-02
-   17  2.2153577785226939e+00 -2.0897985186816044e+00  1.1963150794967707e+00
-   18  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00
-   19  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00
-   20  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00
-   21  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
-   22  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
-   23  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
-   24  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00
-   25  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00
-   26  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00
-   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
-   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
-   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
-run_vel: ! |2
-    1  8.1705745750215355e-03  1.6516406624177568e-02  4.7902269490513816e-03
-    2  5.4501493264497653e-03  5.1791699524041859e-03 -1.4372931188098724e-03
-    3 -8.2298293869533471e-03 -1.2926551603583568e-02 -4.0984178763235103e-03
-    4 -3.7699042632974764e-03 -6.5722892095586034e-03 -1.1184640307556133e-03
-    5 -1.1021961013432616e-02 -9.8906780949598733e-03 -2.8410737767347836e-03
-    6 -3.9676663388061570e-02  4.6817061143308802e-02  3.7148492456495326e-02
-    7  9.1034010711748495e-04 -1.0128523385947431e-02 -5.1568251957150528e-02
-    8  7.9064711492041403e-03 -3.3507255912560130e-03  3.4557098774889522e-02
-    9  1.5644176103896980e-03  3.7365546026078196e-03  1.5047408831488810e-02
-   10  2.9201446724707314e-02 -2.9249578666046938e-02 -1.5018077196173917e-02
-   11 -4.7835962161678980e-03 -3.7481384556453390e-03 -2.3464103658842415e-03
-   12  2.2696453478564947e-03 -3.4774151000032500e-04 -3.0640766808544074e-03
-   13  2.7531740679274967e-03  5.8171062119749019e-03 -7.9467451203004726e-04
-   14  3.5246182394862522e-03 -5.7939995493321130e-03 -3.9478430939281980e-03
-   15 -1.8547943547235332e-03 -5.8554729996935298e-03  6.2938485237843487e-03
-   16  1.8681499891767241e-02 -1.3262466107722061e-02 -4.5638651214503466e-02
-   17 -1.2896270000483427e-02  9.7527665388161214e-03  3.7296535433762990e-02
-   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
-   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
-   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
-   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
-   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
-   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
-   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
-   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
-   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
-   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
-   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
-   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
-...
diff --git a/unittest/force-styles/tests/fix-timestep-shardlow.yaml b/unittest/force-styles/tests/fix-timestep-shardlow.yaml
deleted file mode 100644
index 02dc9b35c7..0000000000
--- a/unittest/force-styles/tests/fix-timestep-shardlow.yaml
+++ /dev/null
@@ -1,1753 +0,0 @@
----
-lammps_version: 17 Apr 2024
-tags: generated
-date_generated: Sat Jun  8 15:15:48 2024
-epsilon: 2e-14
-skip_tests:
-prerequisites: ! |
-  atom dpd
-  fix nve
-pre_commands: ! ""
-post_commands: ! "fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1\nset             atom
-  * d_rdx 1.00\nset             atom * d_h2 0.0\nset             atom * d_no2 0.0\nset
-  \            atom * d_n2 0.0\nset             atom * d_hcn 0.0\nset             atom
-  * d_no 0.0\nset             atom * d_h2o 0.0\nset             atom * d_co 0.0\nset
-  \            atom * d_co2 0.0\nvelocity\tall create 2065.0 875661 dist gaussian\nset
-  \            atom * dpd/theta 2065.00\ntimestep        0.001\npair_style hybrid/overlay
-  dpd/fdt/energy 16.00 234324 exp6/rx 16.00\npair_coeff * * dpd/fdt/energy 0.0 0.05
-  10.0 16.00\npair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00\nfix
-  test all shardlow\nfix             2 all nve\nfix             3 all eos/table/rx
-  linear table.eos 4001 KEYWORD thermo.dpdrx\n"
-input_file: in.dpdrx-shardlow
-natoms: 864
-run_pos: ! |2
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-  791 -1.9240787945691137e-01  1.7580863623817436e-01  1.7637285749749654e+00
-  792  4.5966225846855363e-01 -7.6644133666081282e-01 -1.5694577838611168e+00
-  793  1.9422457313596253e+00 -7.1441529910506418e-01 -2.3876074628429025e-01
-  794 -2.8013599179400439e-02 -1.7425815814505783e+00  2.8993574162140328e+00
-  795  1.4100789209977278e+00 -3.3560657501231286e+00 -2.0528692092466430e-01
-  796 -4.4027916660178228e+00 -4.1010750529468065e-01 -1.0365024969790411e+00
-  797  6.3238957467052492e-01  8.2382109464956144e-01 -3.1997877215298942e+00
-  798 -1.1820593956711916e+00 -2.5226117513224646e+00 -1.7499876662644079e-01
-  799 -5.4835229920402229e-01 -1.5571607779386767e-01 -2.3296630212242779e+00
-  800 -7.1346606614302843e-01 -2.6892558291101776e+00  1.4324433628436495e+00
-  801 -7.9914979191256663e-01  4.1845765515923654e+00  2.0350621288155080e+00
-  802 -1.2816203030998277e+00  1.0538187282783524e+00 -1.9557116765832232e+00
-  803 -6.6756192001996439e-01 -5.6423797127864956e+00 -2.8590163598651803e+00
-  804 -1.0496098125554207e+00  1.3186866926581542e+00  2.5784509622888572e+00
-  805 -4.5057157125243110e+00 -4.6014644360737822e-02 -3.4814803156217757e+00
-  806  3.4912478682181036e+00  7.3112505671112382e-01  4.5429117218249147e+00
-  807  2.7473809979651174e+00  1.5522648422764990e-01 -1.4314032404110031e+00
-  808 -3.2993948902377777e+00 -2.1918581410337397e+00  1.3827786472116255e+00
-  809  4.6069166010496909e+00  4.0389737765447924e+00  9.6369450589416217e-01
-  810  7.3653384604242511e+00 -8.2004045620366306e-01 -2.3254336175570206e-01
-  811  3.2969406050583436e+00 -2.8390952053263763e+00  3.5716781997777858e+00
-  812  2.2989645057161585e+00 -2.2583738933293849e+00  3.9363795331380382e+00
-  813 -6.0751691162961565e+00  1.5828362940937153e+00  3.6048034387043404e+00
-  814  4.0041009332164563e+00 -2.1759370078139983e-01 -1.3915199268245690e-01
-  815 -2.2732603508391040e+00 -9.5641337810241389e-01 -2.1405188161213147e+00
-  816  2.3521356446972450e-01  7.5902223075271069e-01 -7.2320721232924052e+00
-  817 -1.2225355770107640e+00 -7.9272725596934734e-01  1.1941279074582922e+00
-  818  1.2642774290460428e+00 -1.1139768168145172e+00  2.4989139689148426e-01
-  819  2.4084118737648170e+00  1.2045626999285630e+00 -1.3854379150080631e+00
-  820 -3.9711450621549442e+00 -3.1270251871338237e+00  6.9394163862345415e-01
-  821 -2.6749207816530181e+00  4.6197331197475006e-01 -1.0510034081941471e+00
-  822  1.7685509231880105e+00  2.5997508048634219e+00 -3.9718561180696201e+00
-  823  2.8384681110698309e+00 -3.3125543931711859e-01  4.6644949600788133e+00
-  824 -1.6038387087856638e+00  6.8562677287298202e-01 -7.7881831820429903e-01
-  825 -1.0384807480113878e+00  1.1321695413469943e-03  1.2552631358852033e+00
-  826 -6.6009737114397804e-01 -1.0598029682470007e+00  2.7323595245284538e+00
-  827  4.4381306936061335e+00 -8.3535138206941384e-01 -4.4403905938738362e+00
-  828  1.3122105603431637e+00 -1.7418724321834100e+00 -3.4900622287324241e+00
-  829 -2.5861859944250369e+00  2.0197921388771722e+00  1.6214078760156709e+00
-  830  2.8800816810160468e+00 -6.9061692310584610e-01 -4.6989494183002476e+00
-  831  1.5765569857595583e+00  3.0292273740786968e-01 -9.3907046382622969e-02
-  832  1.5787197380686759e+00  1.6216055779251561e+00  2.2161044220260133e+00
-  833 -1.1299749038883014e+00  4.5058377348478915e+00  4.8500628796688101e+00
-  834  2.2775106352213297e+00 -4.0561616355705974e+00  6.5151604109664674e-01
-  835  3.5133295800662019e+00  3.1403621463362734e+00 -4.6144760404830789e+00
-  836 -7.6733454785832234e-01 -5.1331005321668555e-01  1.9824721807885581e+00
-  837  1.3550949745979729e-01 -6.3877868853754760e-01  7.1134421074504373e-01
-  838 -5.7448305101120967e-01 -4.7794457081193104e-01 -1.2773733079303591e+00
-  839  3.7873012161515986e+00  2.2843892231220333e+00 -1.2834875783631452e+00
-  840  3.9496272982270266e+00  4.1470740048001371e+00  2.8287115494001474e+00
-  841  1.1149788184562162e+00  1.9345470352534013e+00  1.3542105937571087e+00
-  842 -7.1365179798568490e-01  1.6499579539161711e+00 -1.9341087860586420e-01
-  843 -2.6504168203341192e+00  2.6769687893744876e+00  1.2163705754741210e+00
-  844 -2.3283172416510665e+00  4.2588193577874769e+00  3.4321184635177908e+00
-  845 -2.5938046667431465e+00 -6.5169651295574598e+00 -6.0051838680381939e+00
-  846 -5.9058496814875658e+00 -2.5604784620015769e-01 -2.8346043213395258e+00
-  847 -1.5842437463467729e+00  3.4043810145971745e+00  3.4010649591064586e+00
-  848  1.5048493245904162e+00 -2.1230849760949440e+00  1.6659755774759879e+00
-  849  4.0638155015185040e+00  1.0408359998651711e+00 -5.7127785549326262e+00
-  850  5.0307743650079773e-01  2.1636466766945731e-01 -2.3338481869627090e+00
-  851  2.9947475704480389e+00  2.3137246402824281e+00  2.4916395487726217e+00
-  852 -5.4402609756066953e+00 -1.3550790342955288e+00 -1.1312283012724610e-01
-  853  3.5769153765908990e+00  1.0675757191962774e+00 -1.5355207694605433e+00
-  854 -1.0313444770945801e+00 -1.5964043866345075e+00 -1.2913971353416671e+00
-  855 -9.0883073452997454e-01  2.1625385167963826e+00  1.1395573766666427e+00
-  856  2.8807801878742785e+00 -8.4824847412151450e-01 -5.9161516894798860e-01
-  857 -3.2154751945581985e+00  1.0560188548171983e+00  1.8938202787411079e-02
-  858  1.4023325833661500e+00 -1.4600532017142220e+00 -2.4116487396250599e+00
-  859 -2.4307368225441106e+00  4.7955526435911427e-01 -1.8111400007287395e+00
-  860 -1.5758738122582934e+00  2.1566820159381739e+00  1.4746625389581631e+00
-  861  1.8658510191016326e+00 -1.5302890668832481e+00  2.8677220516448285e+00
-  862  2.4298524144063696e+00 -1.6400334272008756e+00  6.7185673514687831e+00
-  863 -3.2390695668739831e+00  2.8368819880072174e+00 -3.5237514693392495e+00
-  864  1.1426375829644349e+00 -4.6656124676068200e-01  7.4776790393419568e-01
-...
diff --git a/unittest/force-styles/tests/fix-timestep-viscous.yaml b/unittest/force-styles/tests/fix-timestep-viscous.yaml
deleted file mode 100644
index 53a5ff0cfb..0000000000
--- a/unittest/force-styles/tests/fix-timestep-viscous.yaml
+++ /dev/null
@@ -1,76 +0,0 @@
----
-lammps_version: 17 Apr 2024
-tags: generated
-date_generated: Fri Jun  7 18:38:01 2024
-epsilon: 5e-13
-skip_tests:
-prerequisites: ! |
-  atom full
-  fix nve
-  fix viscous
-pre_commands: ! ""
-post_commands: ! |
-  fix test solute viscous 0.5
-input_file: in.fourmol
-natoms: 29
-run_pos: ! |2
-    1 -2.7993683669226832e-01  2.4726588069312840e+00 -1.7200860244148433e-01
-    2  3.0197083955402204e-01  2.9515239068888608e+00 -8.5689735572907566e-01
-    3 -6.9435377880558602e-01  1.2440473127136711e+00 -6.2233801468892025e-01
-    4 -1.5771614164685133e+00  1.4915333140468066e+00 -1.2487126845040522e+00
-    5 -8.9501761359359255e-01  9.3568128743071344e-01  4.0227731871484346e-01
-    6  2.9412607937706009e-01  2.2719282656652909e-01 -1.2843094067857870e+00
-    7  3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00
-    8  1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01
-    9  1.3777459838125838e+00 -2.5366338669522998e-01  2.6877644730326306e-01
-   10  2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01
-   11  1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00
-   12  3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00
-   13  4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00
-   14  2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00
-   15  2.9756315249791303e+00  5.6334269722969288e-01 -1.2437650754599008e+00
-   16  2.6517554244980306e+00 -2.3957110424978438e+00  3.2908335999178327e-02
-   17  2.2309964792710639e+00 -2.1022918943319384e+00  1.1491948328949437e+00
-   18  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00
-   19  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00
-   20  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00
-   21  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
-   22  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
-   23  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
-   24  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00
-   25  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00
-   26  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00
-   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
-   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
-   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
-run_vel: ! |2
-    1  7.7867804888392077e-04  5.8970331623292821e-04 -2.2179517633030531e-04
-    2  2.7129529964126462e-03  4.6286427111164284e-03  3.5805549693846352e-03
-    3 -1.2736791029204805e-03  1.6108674226414498e-03 -3.3618185901550799e-04
-    4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
-    5 -1.1800848061603740e-03  7.5424401975844038e-04  6.9023177964912290e-05
-    6 -3.0914004879905335e-04  1.2755385764678133e-03  7.9574303350202582e-04
-    7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
-    8  3.9060281273221989e-04 -8.1444231918053418e-04  1.5134641148324972e-04
-    9  1.2475530960659720e-03 -2.6608454451432528e-03  1.1117602907112732e-03
-   10  4.5008983776042893e-04  4.9530197647538077e-04 -2.3336234361093645e-04
-   11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
-   12  1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
-   13  4.0754559196230639e-03  3.5043502394946119e-03 -7.8324487687854666e-04
-   14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
-   15 -4.3301707382721859e-03 -3.1802661664634938e-03  3.2037919043360571e-03
-   16 -9.6715751018414326e-05 -5.0016572678960377e-04  1.4945658875149626e-03
-   17  6.5692180538157174e-04  3.6635779995305095e-04  8.3495414466050911e-04
-   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
-   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
-   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
-   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
-   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
-   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
-   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
-   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
-   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
-   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
-   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
-   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
-...
diff --git a/unittest/force-styles/tests/in.dpdrx-shardlow b/unittest/force-styles/tests/in.dpdrx-shardlow
deleted file mode 100644
index d81cc2bcf6..0000000000
--- a/unittest/force-styles/tests/in.dpdrx-shardlow
+++ /dev/null
@@ -1,58 +0,0 @@
-# Example for running DPD-RX
-
-boundary        p p p
-units           metal  # ev, ps
-atom_style      dpd
-atom_modify     map array
-#fix             4 all rx kinetics.dpdrx none dense lammps_rk4 1
-
-lattice         hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1
-region          box block 0 6.0 0 6.0 0.0 6.0 units lattice
-create_box      2 box
-region          atoms block 0 6.0 0 6.0 0.0 6.0 units lattice
-create_atoms    1 region atoms
-
-comm_modify     mode single vel yes
-mass            * 222.12
-
-#Set concentrations
-#set             atom * d_rdx 1.00
-#set             atom * d_h2 0.0
-#set             atom * d_no2 0.0
-#set             atom * d_n2 0.0
-#set             atom * d_hcn 0.0
-#set             atom * d_no 0.0
-#set             atom * d_h2o 0.0
-#set             atom * d_co 0.0
-#set             atom * d_co2 0.0
-
-#Set the kinetic temperature of the particles
-#velocity	all create 2065.0 875661 dist gaussian
-
-#Set the internal temperature of the particles
-#set             atom * dpd/theta 2065.00
-
-#timestep        0.001
-
-#pair_style      hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
-#pair_coeff      * * dpd/fdt/energy 0.0 0.05 10.0 16.00
-#pair_coeff      * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00
-
-#fix             1 all shardlow
-#fix             2 all nve
-#fix             3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx
-
-#compute         dpdU all dpd
-#compute         dpdUatom all dpd/atom
-#compute         crdx all property/atom d_rdx
-
-#variable        totEnergy equal pe+c_dpdU[1]+c_dpdU[2]+c_dpdU[3]
-
-#thermo          1
-#thermo_style    custom step temp press vol pe ke c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4]
-#thermo_modify   format float %15.8f flush yes
-
-#dump            2 all custom 1 dump.dpdrx id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
-#dump_modify     2 sort id
-
-#run             10
diff --git a/unittest/force-styles/tests/kinetics.dpdrx b/unittest/force-styles/tests/kinetics.dpdrx
deleted file mode 100644
index ebc76294be..0000000000
--- a/unittest/force-styles/tests/kinetics.dpdrx
+++ /dev/null
@@ -1,12 +0,0 @@
-# reaction equations and parameters
-# multiple entries can be added to this file
-# these entries are in LAMMPS "metal" units:
-#   Arr = 1/picosec or Angstroms^3/mol/picosec; Ern = eV
-
-# format of a single entry (one or more lines):
-#   rxn equation, Arn, Ern
-
-1.0 rdx           = 3.0 hcn + 1.5 no2 + 1.5 no + 1.5 h2o  2.51000000000000E+04 0.0 1.912325921964536
-1.0 hcn + 1.0 no2 = 1.0  no + 0.5 n2  + 0.5 h2 + 1.0 co   2.49081028001241E+01 0.0 1.344265387322009
-1.0 hcn + 1.0  no = 1.0  co + 1.0 n2  + 0.5 h2            4.98162056E+00 0.0 1.517718985686140
-1.0  no + 1.0  co = 0.5  n2 + 1.0 co2                     1.66054018667494E+06 0.0 6.938245245
diff --git a/unittest/force-styles/tests/params.exp6 b/unittest/force-styles/tests/params.exp6
deleted file mode 100644
index 04864bb9db..0000000000
--- a/unittest/force-styles/tests/params.exp6
+++ /dev/null
@@ -1,16 +0,0 @@
-# rx parameters for various molecules
-# multiple entries can be added to this file, LAMMPS reads the ones it needs
-# these entries are in LAMMPS "metal" units:
-#   alpha = unitless; epsilon = eV; rho = Angstroms; 
-
-# format of a single entry (one or more lines):
-#   species, exp6, alpha, epsilon, rm
-
-hcn     exp6  13.57  0.030862657941745  5.3725
-no2     exp6  13.57  0.029126283357001  4.2744
-no      exp6  13.10  0.013090454747817  3.7142
-h2o     exp6  11.01  0.022473771300313  3.5348
-co      exp6  13.24  0.0086353397713660428  4.1759
-co2     exp6  14.09  0.019672305322873507  4.1757
-h2      exp6  11.23  0.002618780329051 3.4925
-n2      exp6  12.97  0.008635339808299 4.1778
diff --git a/unittest/force-styles/tests/table.eos b/unittest/force-styles/tests/table.eos
deleted file mode 100644
index d4a4085261..0000000000
--- a/unittest/force-styles/tests/table.eos
+++ /dev/null
@@ -1,4006 +0,0 @@
-# EOS TABLE FROM MARTIN
-
-KEYWORD
-N  4001  rdx h2 no2 n2 hcn no h2o co co2 
-
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-1911 9550.00 4.61094247078100778481e+01  3.67372650208473894295e+00  6.50662612425106434699e+00  3.60052957947659146853e+00  5.79042722804857490360e+00  3.62335486046292265527e+00  5.63153745496020707861e+00  3.67483031090230882754e+00  6.22540673217815054841e+00  
-1912 9555.00 4.61356791609016312350e+01  3.67575504014534626407e+00  6.51086992389640428769e+00  3.60273585711635435658e+00  5.79370753735481169855e+00  3.62539451400138235115e+00  5.63485799198647629993e+00  3.67730724375018791505e+00  6.22951554241041982607e+00  
-1913 9560.00 4.61619339284400282963e+01  3.67778309762257871185e+00  6.51511417334373810206e+00  3.60494267952437086322e+00  5.79698784659886534598e+00  3.62743408577744741450e+00  5.63817821131158769532e+00  3.67978549392715459376e+00  6.23362526789647031222e+00  
-1914 9565.00 4.61881890104252477158e+01  3.67981067402932415789e+00  6.51935887234432787096e+00  3.60715004715666065493e+00  5.80026815585328137104e+00  3.62947357539728177045e+00  5.64149811248988175549e+00  3.68226506259398922438e+00  6.23773590772426000939e+00  
-1915 9570.00 4.62144444067536568355e+01  3.68183776891992620151e+00  6.52360402065979894104e+00  3.60935796050033674831e+00  5.80354846511806243825e+00  3.63151298248777765210e+00  5.64481769506533925806e+00  3.68474595096329116117e+00  6.24184746098174958462e+00  
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-1917 9580.00 4.62669561427509776763e+01  3.68589051229752451277e+00  6.53209566429225052531e+00  3.61377542618738933911e+00  5.81010908365798872666e+00  3.63559154749504775950e+00  5.65145590258366681269e+00  3.68971169148350641720e+00  6.25007330413765860300e+00  
-1918 9585.00 4.62932124824198965030e+01  3.68791615988284426919e+00  6.53634215913248262098e+00  3.61598497946353303334e+00  5.81338939291240475171e+00  3.63763070463451487768e+00  5.65477452664558555284e+00  3.69219654598707158755e+00  6.25418759218090691832e+00  
-1919 9590.00 4.63194691364319908189e+01  3.68994132412793796050e+00  6.54058910233409829260e+00  3.61819508031660230785e+00  5.81666970217718670710e+00  3.63966977769002841825e+00  5.65809283029095144713e+00  3.69468272487767723788e+00  6.25830278997459732437e+00  
-1920 9595.00 4.63457261047872819404e+01  3.69196600457678680840e+00  6.54483649366908792899e+00  3.62040572921298098308e+00  5.81995001143160362034e+00  3.64170876625738815235e+00  5.66141081310519922454e+00  3.69717022931610372893e+00  6.26241889657559713811e+00  
-1921 9600.00 4.63719833876930351835e+01  3.69399020079409723394e+00  6.54908433289907687680e+00  3.62261692660868961369e+00  5.82323032068602053357e+00  3.64374766996348675718e+00  5.66472847463230788634e+00  3.69965906046313008915e+00  6.26653591106150198442e+00  
-1922 9605.00 4.63982409849419994430e+01  3.69601391232384912655e+00  6.55333261978569048267e+00  3.62482867298047706228e+00  5.82651062994043744681e+00  3.64578648842485320003e+00  5.66804581443698562992e+00  3.70214921947953490289e+00  6.27065383249954066969e+00  
-1923 9610.00 4.64244988966377789552e+01  3.69803713872038564148e+00  6.55758135410091913542e+00  3.62704096878436343943e+00  5.82979093921558266800e+00  3.64782522123728725205e+00  5.67136283208394065269e+00  3.70464070750537111110e+00  6.27477265993621990958e+00  
-1924 9615.00 4.64507571226767623784e+01  3.70005987953805126622e+00  6.56183053559602402771e+00  3.62925381447636929977e+00  5.83307124844927127327e+00  3.64986386802768025817e+00  5.67467952715860857182e+00  3.70713352570141596587e+00  6.27889239244912911175e+00  
-1925 9620.00 4.64770156631625610544e+01  3.70208213435191746399e+00  6.56608016405335703780e+00  3.63146721053324306183e+00  5.83635155773477976027e+00  3.65190242841256162976e+00  5.67799589920496927675e+00  3.70962767520772196406e+00  6.28301302908477676823e+00  
-1926 9625.00 4.65032745180952034048e+01  3.70410390271632694592e+00  6.57033023923454972959e+00  3.63368115739027786049e+00  5.83963186696846836554e+00  3.65394090199809529196e+00  5.68131194780845927284e+00  3.71212315716434027024e+00  6.28713456888966248925e+00  
-1927 9630.00 4.65295336873710354553e+01  3.70612518420635339567e+00  6.57458076091158449827e+00  3.63589565551385751618e+00  5.84291217623324943276e+00  3.65597928840080887980e+00  5.68462767255451240089e+00  3.71461997270095700685e+00  6.29125701093101685757e+00  
-1928 9635.00 4.65557931710936898639e+01  3.70814597836597537039e+00  6.57883172883572786560e+00  3.63811070537036584938e+00  5.84619248550839554213e+00  3.65801758724759507047e+00  5.68794307300783774650e+00  3.71711812295762422664e+00  6.29538035423461561635e+00  
-1929 9640.00 4.65820529692631808416e+01  3.71016628479099264126e+00  6.58308314279969675198e+00  3.64032630740546059300e+00  5.84947279479390491730e+00  3.66005579813425407920e+00  5.69125814875387181502e+00  3.71961760906402805205e+00  6.29950459784696192855e+00  
-1930 9645.00 4.66083130817758615194e+01  3.71218610302538509771e+00  6.58733500255474968554e+00  3.64254246207516230172e+00  5.85275310403795678837e+00  3.66209392070840644706e+00  5.69457289936768695782e+00  3.72211843213949267195e+00  6.30362974082492044658e+00  
-1931 9650.00 4.66345735087353858717e+01  3.71420543266495206680e+00  6.59158730788324564998e+00  3.64475916982512604392e+00  5.85603341326128212785e+00  3.66413195455548823531e+00  5.69788732445544443550e+00  3.72462059329297545673e+00  6.30775578218390187146e+00  
-1932 9655.00 4.66608342501417254766e+01  3.71622427326403892422e+00  6.59584005854680732739e+00  3.64697643112173786051e+00  5.85931372259861227292e+00  3.66616989931275671921e+00  5.70120142359221748762e+00  3.72712409365416386109e+00  6.31188272098077529648e+00  
-1933 9660.00 4.66870953058912618872e+01  3.71824262441844410887e+00  6.60009325431742510659e+00  3.64919424641065237580e+00  5.86259403182193583604e+00  3.66820775458637404753e+00  5.70451519637380766170e+00  3.72962893434238207391e+00  6.31601055623094875813e+00  
-1934 9665.00 4.67133566760876348667e+01  3.72026048570323997211e+00  6.60434689496708848822e+00  3.65141261612716272467e+00  5.86587434103489613335e+00  3.67024552000323378564e+00  5.70782864238565057491e+00  3.73213511644585915761e+00  6.32013928697056215356e+00  
-1935 9670.00 4.67396183607308373098e+01  3.72227785669349886533e+00  6.60860098027815201505e+00  3.65363154074801865789e+00  5.86915465036186212444e+00  3.67228319516949941459e+00  5.71114176123390748785e+00  3.73464264107355470301e+00  6.32426891221502529561e+00  
-1936 9675.00 4.67658803597172223476e+01  3.72429473697465684978e+00  6.61285551001223925738e+00  3.65585102068778278195e+00  5.87243495957482242176e+00  3.67432077972242820962e+00  5.71445455251438172439e+00  3.73715150933442785686e+00  6.32839943100047719327e+00  
-1937 9680.00 4.67921426731504439545e+01  3.72631112613214821039e+00  6.61711048394134326855e+00  3.65807105642320307126e+00  5.87571526884996853113e+00  3.67635827326818453997e+00  5.71776701582287305570e+00  3.73966172231670768156e+00  6.33253084233196350539e+00  
-1938 9685.00 4.68184053009268623669e+01  3.72832702376177493875e+00  6.62136590184781503865e+00  3.66029164837920983899e+00  5.87899557808365624822e+00  3.67839567543365975055e+00  5.72107915078627193850e+00  3.74217328110862679225e+00  6.33666314523525908697e+00  
-1939 9690.00 4.68446682432537429008e+01  3.73034242943860716579e+00  6.62562176349328169067e+00  3.66251279700145770946e+00  5.88227588737952977738e+00  3.68043298584574696264e+00  5.72439095697965161236e+00  3.74468618679841469543e+00  6.34079633872577375087e+00  
-1940 9695.00 4.68709314999238273458e+01  3.73235734276881059301e+00  6.62987806867046103321e+00  3.66473450273560441559e+00  5.88555619664431084459e+00  3.68247020410024550330e+00  5.72770243404026757617e+00  3.74720044048466682796e+00  6.34493042180855493228e+00  
-1941 9700.00 4.68971950709370872801e+01  3.73437176333782083759e+00  6.63413481713061425893e+00  3.66695676603766917978e+00  5.88883650587800033804e+00  3.68450732984477680176e+00  5.73101358156392137744e+00  3.74971604322452067848e+00  6.34906539348864829009e+00  
-1942 9705.00 4.69234589563971908888e+01  3.73638569074143678250e+00  6.63839200867682510676e+00  3.66917958732221682894e+00  5.89211681516350793686e+00  3.68654436268550433908e+00  5.73432439917750436109e+00  3.75223299610620708577e+00  6.35320125278146630166e+00  
-1943 9710.00 4.69497231563041239610e+01  3.73839912458582412924e+00  6.64264964306035299302e+00  3.67140296704526702953e+00  5.89539712438683327633e+00  3.68858130224932079244e+00  5.73763488648718045226e+00  3.75475130019722902475e+00  6.35733799868168603098e+00  
-1944 9715.00 4.69759876706578793915e+01  3.74041206445641805090e+00  6.64690772007391572629e+00  3.67362690564211291644e+00  5.89867744369442892349e+00  3.69061814815275424095e+00  5.74094504311984277223e+00  3.75727095656508813803e+00  6.36147563019435668963e+00  
-1945 9720.00 4.70022524993548387329e+01  3.74242450996974751476e+00  6.65116623948950547174e+00  3.67585140353768213828e+00  5.90195774292675956474e+00  3.69265490003306151578e+00  5.74425486869201851192e+00  3.75979196626692324656e+00  6.36561414630379918123e+00  
-1946 9725.00 4.70285176424986204324e+01  3.74443646073197422552e+00  6.65542520108947410762e+00  3.67807646118799524970e+00  5.90523805222263220571e+00  3.69469155750677069605e+00  5.74756436284096583478e+00  3.76231433035987272717e+00  6.36975354600469056976e+00  
-1947 9730.00 4.70547830999855918321e+01  3.74644791633890195115e+00  6.65968460463544786876e+00  3.68030207901798034342e+00  5.90851836140450092927e+00  3.69672812020077357076e+00  5.75087352518321104355e+00  3.76483804991143822249e+00  6.37389382829171591283e+00  
-1948 9735.00 4.70810488720230324589e+01  3.74845887641742026020e+00  6.66394444993050782955e+00  3.68252825746292966613e+00  5.91179867070037445842e+00  3.69876458772123450913e+00  5.75418235535601230168e+00  3.76736312596839573175e+00  6.37803499215955671531e+00  
-1949 9740.00 4.71073149584036698911e+01  3.75046934055296610211e+00  6.66820473672591873537e+00  3.68475499694777175463e+00  5.91507897997551967961e+00  3.70080095971577494041e+00  5.75749085298626006590e+00  3.76988955956715354745e+00  6.38217703657180379651e+00  
-1950 9745.00 4.71335813591274970236e+01  3.75247930837243215407e+00  6.67246546482475810791e+00  3.68698229790779841153e+00  5.91835928924030163500e+00  3.70283723580092205552e+00  5.76079901772157576545e+00  3.77241735174412262666e+00  6.38631996053350192710e+00  
-1951 9750.00 4.71598480742981678304e+01  3.75448877949234516294e+00  6.67672663399901900050e+00  3.68921016077830188351e+00  5.92163959847398935210e+00  3.70487341560356897574e+00  5.76410684919921845193e+00  3.77494650355644134621e+00  6.39046376300824281458e+00  
-1952 9755.00 4.71861151039156609954e+01  3.75649775352923542826e+00  6.68098824402069002559e+00  3.69143858597384744158e+00  5.92491990776986288125e+00  3.70690949875060749008e+00  5.76741434704607502937e+00  3.77747701603015562100e+00  6.39460844296997876768e+00  
-1953 9760.00 4.72123824479799836240e+01  3.75850623009963014098e+00  6.68525029468249076814e+00  3.69366757394008882187e+00  5.92820021701391475233e+00  3.70894548485856567765e+00  5.77072151092013552187e+00  3.78000889019131047775e+00  6.39875399940302624913e+00  
-1954 9765.00 4.72386501063874959527e+01  3.76051420882005738022e+00  6.68951278575640717605e+00  3.69589712509159262765e+00  5.93148052632015332364e+00  3.71098137357506541179e+00  5.77402834046901691778e+00  3.78254212706595405180e+00  6.40290043127098051912e+00  
-1955 9770.00 4.72649180791382050870e+01  3.76252168932777397714e+00  6.69377571703516149881e+00  3.69812723986364977335e+00  5.93476083555384104073e+00  3.71301716450626972943e+00  5.77733483532997826870e+00  3.78507672766976632772e+00  6.40704773752706202572e+00  
-1956 9775.00 4.72911863664393834483e+01  3.76452867124967172074e+00  6.69803908828037730672e+00  3.70035791866046004372e+00  5.93804114477716549203e+00  3.71505285728943501766e+00  5.78064099516100160514e+00  3.78761269302879455267e+00  6.41119591715559256073e+00  
-1957 9780.00 4.73174549680837515098e+01  3.76653515419191631253e+00  6.70230289929513745051e+00  3.70258916192768072762e+00  5.94132145406267486720e+00  3.71708845156181810765e+00  5.78394681963043577611e+00  3.79015002414835544542e+00  6.41534496910979612494e+00  
-1958 9785.00 4.73437238841749490348e+01  3.76854113780212607310e+00  6.70656714986179469662e+00  3.70482097006951160978e+00  5.94460176331709266861e+00  3.71912394693994752259e+00  5.78725230836517656741e+00  3.79268872204413165505e+00  6.41949489234289849549e+00  
-1959 9790.00 4.73699931146093362599e+01  3.77054662171755960998e+00  6.71083183974197439170e+00  3.70705334352124449282e+00  5.94788207260260115561e+00  3.72115934305071416333e+00  5.79055746105429847148e+00  3.79522878770071381282e+00  6.42364568581848871531e+00  
-1960 9795.00 4.73962626594905600541e+01  3.77255160555474322592e+00  6.71509696873876116285e+00  3.70928628268707960558e+00  5.95116238183629064906e+00  3.72319463954174034725e+00  5.79386227734542291756e+00  3.79777022214414561319e+00  6.42779734847943018394e+00  
-1961 9800.00 4.74225325188186133119e+01  3.77455608896129923835e+00  6.71936253663450688833e+00  3.71151978799194459668e+00  5.95444269110107171628e+00  3.72522983602955415350e+00  5.79716675691726024411e+00  3.80031302635901813147e+00  6.43194987928931194432e+00  
-1962 9805.00 4.74488026925934960332e+01  3.77656007157448314615e+00  6.72362854321156522275e+00  3.71375385985040473713e+00  5.95772300036585278349e+00  3.72726493214104737106e+00  5.80047089941743276853e+00  3.80285720132992111076e+00  6.43610327718063235380e+00  
-1963 9810.00 4.74750731807115826655e+01  3.77856355304191549038e+00  6.72789498824192744308e+00  3.71598849867702263339e+00  5.96100330966172631264e+00  3.72929992752383965282e+00  5.80377470452465527018e+00  3.80540274805180800399e+00  6.44025754109625303556e+00  
-1964 9815.00 4.75013439831728376816e+01  3.78056653299048850414e+00  6.73216187152867373555e+00  3.71822370489672682226e+00  5.96428361889541402974e+00  3.73133482179446085425e+00  5.80707817192800312966e+00  3.80794966749890351210e+00  6.44441266998939710220e+00  
-1965 9820.00 4.75276151001845761357e+01  3.78256901107818732655e+00  6.73642919284379537714e+00  3.72045947890335337860e+00  5.96756392816019598513e+00  3.73336961459016736242e+00  5.81038130128545926567e+00  3.81049796065579871041e+00  6.44856866279256557561e+00  
-1966 9825.00 4.75538865315395113953e+01  3.78457098695263249866e+00  6.74069695199037344224e+00  3.72269582113219499320e+00  5.97084423737315717062e+00  3.73540430555857838613e+00  5.81368409227573845754e+00  3.81304762849671785574e+00  6.45272551843825414863e+00  
-1967 9830.00 4.75801582773412761185e+01  3.78657246025108040755e+00  6.74496514873003416568e+00  3.72493273196672269876e+00  5.97412454665866476944e+00  3.73743889430585873868e+00  5.81698654458791875044e+00  3.81559867198552327139e+00  6.45688323585896029044e+00  
-1968 9835.00 4.76064303374862234364e+01  3.78857343063151530416e+00  6.74923378286586039820e+00  3.72717021184222918606e+00  5.97740485592344672483e+00  3.73947338048999444737e+00  5.82028865790070870645e+00  3.81815109209643965826e+00  6.46104181398718324658e+00  
-1969 9840.00 4.76327027120780144287e+01  3.79057389775192277170e+00  6.75350285419056906022e+00  3.72940826115255008588e+00  5.98068516519859194602e+00  3.74150776372751137089e+00  5.82359043190319169980e+00  3.82070488978296518567e+00  6.46520125174505544408e+00  
-1970 9845.00 4.76589754011166277792e+01  3.79257386125992201897e+00  6.75777236247614965237e+00  3.73164688030188518297e+00  5.98396547445300885926e+00  3.74354204366603138254e+00  5.82689186629480282420e+00  3.82326006600896040055e+00  6.46936154806507435211e+00  
-1971 9850.00 4.76852484044984308298e+01  3.79457332082386322725e+00  6.76204230751531998322e+00  3.73388606970479930425e+00  5.98724578372815319227e+00  3.74557621993244627134e+00  5.83019296074389359319e+00  3.82581662172792347221e+00  6.47352270185900824373e+00  
-1972 9855.00 4.77115217223270633440e+01  3.79657227610172975929e+00  6.76631268909043459558e+00  3.73612582976549134628e+00  5.99052609296184268572e+00  3.74761029216401420072e+00  5.83349371497063273750e+00  3.82837455787262292972e+00  6.47768471204899309868e+00  
-1973 9860.00 4.77377953546025395326e+01  3.79857072674114304434e+00  6.77058350700457811655e+00  3.73836616087779738393e+00  5.99380640224735117272e+00  3.74964426000835349129e+00  5.83679412864336999434e+00  3.83093387540691976412e+00  6.48184757754679630182e+00  
-1974 9865.00 4.77640693012211983159e+01  3.80056867242081519720e+00  6.77485476102973560586e+00  3.74060706344591853423e+00  5.99708671146031147003e+00  3.75167812308199355442e+00  5.84009420149263736022e+00  3.83349457525322012685e+00  6.48601129727455205654e+00  
-1975 9870.00 4.77903435622866865629e+01  3.80256611280909639916e+00  6.77912645095862753664e+00  3.74284853788441740363e+00  6.00036702074582084521e+00  3.75371188104291864107e+00  5.84339393320751376848e+00  3.83605665835465758917e+00  6.49017587013366537008e+00  
-1976 9875.00 4.78166181377990113788e+01  3.80456304756396956890e+00  6.78339857659433409509e+00  3.74509058456640175905e+00  6.00364733000023775844e+00  3.75574553351802142842e+00  5.84669332348743697736e+00  3.83862012564399890380e+00  6.49434129502554124969e+00  
-1977 9880.00 4.78428930276545258948e+01  3.80655947636414904167e+00  6.78767113770884833457e+00  3.74733320391680102546e+00  6.00692763926501793748e+00  3.75777908014455830354e+00  5.84999237204221511632e+00  3.84118497804365111037e+00  6.49850757087231478693e+00  
-1978 9885.00 4.78691682319568769799e+01  3.80855539886761818025e+00  6.79194413409488717548e+00  3.74957639631908579148e+00  6.01020794854016493503e+00  3.75981252057014980750e+00  5.85329107859201602793e+00  3.84375121647601858399e+00  6.50267469655466179290e+00  
-1979 9890.00 4.78954437507060575285e+01  3.81055081477381918376e+00  6.79621756555553080403e+00  3.75182016217745584186e+00  6.01348825779458096008e+00  3.76184585443205188326e+00  5.85658944284664428892e+00  3.84631884186350658794e+00  6.50684267098435054066e+00  
-1980 9895.00 4.79217195837984206719e+01  3.81254572374073541496e+00  6.80049143186277049722e+00  3.75406450186501983168e+00  6.01676856704899787331e+00  3.76387908135715765212e+00  5.85988746451590891695e+00  3.84888785511815578744e+00  6.51101149306278870199e+00  
-1981 9900.00 4.79479957313376132788e+01  3.81454012545744536311e+00  6.80476573281968821760e+00  3.75630941579634125560e+00  6.02004887630341567473e+00  3.76591220100345225319e+00  5.86318514333033835584e+00  3.85145825714164269371e+00  6.51518116167065208799e+00  
-1982 9905.00 4.79742721933236566656e+01  3.81653401960266069892e+00  6.80904046821900177378e+00  3.75855490436525574438e+00  6.02332918556819585376e+00  3.76794521299782658730e+00  5.86648247899973895869e+00  3.85403004884600886015e+00  6.51935167569898155193e+00  
-1983 9910.00 4.80005489696528684362e+01  3.81852740585509486948e+00  6.81331563783269977819e+00  3.76080096794487106493e+00  6.02660949483297692097e+00  3.76997811699826623766e+00  5.86977947124428212078e+00  3.85660323113293035391e+00  6.52352303403881705890e+00  
-1984 9915.00 4.80268260604289238813e+01  3.82052028391418918574e+00  6.81759124147423101192e+00  3.76304760692902329211e+00  6.02988980412885045013e+00  3.77201091263166299328e+00  5.87307611980486399261e+00  3.85917780488335715461e+00  6.52769523557083886089e+00  
-1985 9920.00 4.80531034655481619211e+01  3.82251265344829160853e+00  6.82186727891558231107e+00  3.76529482171154805670e+00  6.03317011337290409756e+00  3.77404359954563783930e+00  5.87637242440165419310e+00  3.86175377100932859520e+00  6.53186827918608603483e+00  
-1986 9925.00 4.80793811852178833988e+01  3.82450451415684389289e+00  6.82614374997020245672e+00  3.76754261268628187764e+00  6.03645042264804843057e+00  3.77607617738781131678e+00  5.87966838477554976095e+00  3.86433113039179376713e+00  6.53604216376523527998e+00  
-1987 9930.00 4.81056592191271548131e+01  3.82649586573928690569e+00  6.83042065441008094950e+00  3.76979098021596703560e+00  6.03973073189210118983e+00  3.77810864579543936870e+00  5.88296400064671853869e+00  3.86690988390133760788e+00  6.54021688816823765222e+00  
-1988 9935.00 4.81319375675868954545e+01  3.82848670787433276175e+00  6.83469799204866124143e+00  3.77203992470480375943e+00  6.04301104117761056500e+00  3.78014100441614342429e+00  5.88625927176642527172e+00  3.86949003242927247470e+00  6.54439245128613222846e+00  
-1989 9940.00 4.81582162303898186906e+01  3.83047704027178781416e+00  6.83897576265793549766e+00  3.77428944652590159237e+00  6.04629135040093501630e+00  3.78217325289754358053e+00  5.88955419786520195657e+00  3.87207157683581870700e+00  6.54856885197886917638e+00  
-1990 9945.00 4.81844952076395856011e+01  3.83246686262072833173e+00  6.84325396603062152678e+00  3.77653954607309394476e+00  6.04957165969680765727e+00  3.78420539087689622448e+00  5.89284877869430889774e+00  3.87465451800192539622e+00  6.55274608911676015310e+00  
-1991 9950.00 4.82107744993361677643e+01  3.83445617463096022348e+00  6.84753260198016455718e+00  3.77879022370912531770e+00  6.05285196889940468878e+00  3.78623741800182189721e+00  5.89614301398428253265e+00  3.87723885679817659167e+00  6.55692416157011948030e+00  
-1992 9955.00 4.82370541053759609440e+01  3.83644497600192346809e+00  6.85181167027855586582e+00  3.78104147982783178605e+00  6.05613227815382160202e+00  3.78826933393030484964e+00  5.89943690350710792103e+00  3.87982459406406432478e+00  6.56110306819889466112e+00  
-1993 9960.00 4.82633340258625764818e+01  3.83843326643305982060e+00  6.85609117073923979291e+00  3.78329331479195607457e+00  6.05941258742896682321e+00  3.79030113829960324523e+00  5.90273044699332238849e+00  3.88241173068053768702e+00  6.56528280786303586325e+00  
-1994 9965.00 4.82896142606923817198e+01  3.84042104563417385776e+00  6.86037110313420761543e+00  3.78554572899533470220e+00  6.06269289668338373644e+00  3.79233283075733540457e+00  5.90602364420454861715e+00  3.88500026747672455585e+00  6.56946337942249058983e+00  
-1995 9970.00 4.83158948099690164213e+01  3.84240831332543519849e+00  6.86465146726654040776e+00  3.78779872280071128188e+00  6.06597320593780064968e+00  3.79436441095112364508e+00  5.90931649489205224057e+00  3.88759020531284527067e+00  6.57364478172684663093e+00  
-1996 9975.00 4.83421756736924805864e+01  3.84439506919592144385e+00  6.86893226293932190885e+00  3.79005229658119358049e+00  6.06925351519221756291e+00  3.79639587853895177361e+00  5.91260899882782009485e+00  3.89018154501802815304e+00  6.57782701363604793698e+00  
-1997 9980.00 4.83684568518627955314e+01  3.84638131298652918844e+00  6.87321348993490310875e+00  3.79230645072025307485e+00  6.07253382446736189593e+00  3.79842723315807617723e+00  5.91590115575274921866e+00  3.89277428745249354236e+00  6.58201007399968229805e+00  
-1998 9985.00 4.83947383443762788602e+01  3.84836704438633603331e+00  6.87749514804600359241e+00  3.79456118557026877980e+00  6.07581413378396462122e+00  3.80045847445611739701e+00  5.91919296544919504299e+00  3.89536843342464100814e+00  6.58619396165697068568e+00  
-1999 9990.00 4.84210201513365987580e+01  3.85035226312587486319e+00  6.88177723708607036457e+00  3.79681650152507765839e+00  6.07909444301765233831e+00  3.80248960210142472604e+00  5.92248442767878291448e+00  3.89796398378432673582e+00  6.59037867544713318324e+00  
-2000 9995.00 4.84473022726401154614e+01  3.85233696893567900688e+00  6.88605975682709203767e+00  3.79907239893705783729e+00  6.08237475229279755951e+00  3.80452061572089039743e+00  5.92577554220313906796e+00  3.90056093935031578113e+00  6.59456421423011729388e+00  
-2001 10000.00 4.84735847083904687338e+01  3.85432116151518933123e+00  6.89034270707215057428e+00  3.80132887816895337352e+00  6.08565506153685031876e+00  3.80655151499322697006e+00  5.92906630879425033953e+00  3.90315930093100682541e+00  6.59875057683478161152e+00  
-2002 10005.00 4.84998673013642189744e+01  3.85630484060530509538e+00  6.89462608762433060150e+00  3.80358593960423618796e+00  6.08893537091563707975e+00  3.80858229954532623296e+00  5.93235672724483809048e+00  3.90575906935552863430e+00  6.60293776208998295374e+00  
-2003 10010.00 4.85261498943379834259e+01  3.85828800592619280962e+00  6.89890989826598222123e+00  3.80584358359528529547e+00  6.09221568004568414523e+00  3.81061296904553925557e+00  5.93564679731652589112e+00  3.90836024543228122141e+00  6.60712576883494051572e+00  
-2004 10015.00 4.85524324873117478774e+01  3.86027065720838757912e+00  6.90319413881055332638e+00  3.80810181051520979523e+00  6.09549598928973690448e+00  3.81264352314148302625e+00  5.93893651880203421456e+00  3.91096282995929955817e+00  6.61131459590887349265e+00  
-2005 10020.00 4.85787150802855123288e+01  3.86225279417205857868e+00  6.90747880903003341757e+00  3.81036062070602277174e+00  6.09877629858560954546e+00  3.81467396148078119467e+00  5.94222589146298574292e+00  3.91356682374498499044e+00  6.61550424213027898901e+00  
-2006 10025.00 4.86049976732592696749e+01  3.86423441656846655690e+00  6.91176390873787038771e+00  3.81262001455119747817e+00  6.10205660781929992709e+00  3.81670428373178083348e+00  5.94551491510246421512e+00  3.91617222759773619956e+00  6.61969470631764522750e+00  
-2007 10030.00 4.86312802662330270209e+01  3.86621552412814573074e+00  6.91604943772677849267e+00  3.81487999239274921948e+00  6.10533691707371684032e+00  3.81873448954210381601e+00  5.94880358951318743976e+00  3.91877904228449702728e+00  6.62388598731019495602e+00  
-2008 10035.00 4.86575628592067985778e+01  3.86819611657126527504e+00  6.92033539578947998194e+00  3.81714055460378531848e+00  6.10861722632813286538e+00  3.82076457855936890695e+00  5.95209191446714491747e+00  3.92138726862403075302e+00  6.62807808392641817363e+00  
-2009 10040.00 4.86838454521805488184e+01  3.87017619365944964827e+00  6.92462178271868911139e+00  3.81940170152632108014e+00  6.11189753562400728271e+00  3.82279455046229088566e+00  5.95537988976741949898e+00  3.92399690737291750864e+00  6.63227099497444694265e+00  
-2010 10045.00 4.87101280451543132699e+01  3.87215575512323395557e+00  6.92890859831749050812e+00  3.82166343352309967329e+00  6.11517784488878746174e+00  3.82482440487776065297e+00  5.95866751521709225869e+00  3.92660795931882899978e+00  6.63646471927277126213e+00  
-2011 10050.00 4.87364106381280777214e+01  3.87413480070351479156e+00  6.93319584238896613471e+00  3.82392575094650144507e+00  6.11845815411211280122e+00  3.82685414148449165594e+00  5.96195479060888011702e+00  3.92922042524943737618e+00  6.64065925562951964167e+00  
-2012 10055.00 4.87626932311018350674e+01  3.87611333014118963902e+00  6.93748351470510549177e+00  3.82618865414890496623e+00  6.12173846338725713423e+00  3.82888375993010399156e+00  5.96524171574586681288e+00  3.93183430592132143744e+00  6.64485460286318652123e+00  
-2013 10060.00 4.87889758240755995189e+01  3.87809134320824888675e+00  6.94177161508971618531e+00  3.82845214349305429380e+00  6.12501877267276739758e+00  3.83091325987258324304e+00  5.96852829042077193122e+00  3.93444960210142502532e+00  6.64905075978189685770e+00  
-2014 10065.00 4.88152584170493639704e+01  3.88006883962486126549e+00  6.94606014332515631082e+00  3.83071621930023598068e+00  6.12829908191681926866e+00  3.83294264098027825938e+00  5.97181451445740307804e+00  3.93706631455669109343e+00  6.65324772518341767125e+00  
-2015 10070.00 4.88415410100231142110e+01  3.88204581916301538769e+00  6.95034909921450427817e+00  3.83298088194355868197e+00  6.13157939121269279781e+00  3.83497190291117195926e+00  5.97510038766920636988e+00  3.93968444403333473147e+00  6.65744549787587658329e+00  
-2016 10075.00 4.88678236029968857679e+01  3.88402228157397511055e+00  6.95463848255048144864e+00  3.83524613176503725853e+00  6.13485970041528982932e+00  3.83700104531288666010e+00  5.97838590984890139168e+00  3.94230399129830022531e+00  6.66164407664667379549e+00  
-2017 10080.00 4.88941061959706431139e+01  3.88599822660900118265e+00  6.95892829313616623210e+00  3.83751196910668657125e+00  6.13814000969043416234e+00  3.83903006786413492080e+00  5.98167108082029752580e+00  3.94492495708743851068e+00  6.66584346030393781746e+00  
-2018 10085.00 4.89203887889444004600e+01  3.88797365402971806247e+00  6.96321853075391494770e+00  3.83977839432088696725e+00  6.14142031893448692159e+00  3.84105897020217224025e+00  5.98495590039684088879e+00  3.94754734214696512140e+00  6.67004364764543122845e+00  
-2019 10090.00 4.89466713819181578060e+01  3.88994856358738827495e+00  6.96750919521717460015e+00  3.84204540772892455536e+00  6.14470062821999629676e+00  3.84308775201607710770e+00  5.98824036841270679332e+00  3.95017114721273054911e+00  6.67424463744819274069e+00  
-2020 10095.00 4.89729539748919293629e+01  3.89192295506436591879e+00  6.97180028631866033351e+00  3.84431300970390799066e+00  6.14798093745368490204e+00  3.84511641294310413386e+00  5.99152448468133957959e+00  3.95279637301022201967e+00  6.67844642850998315708e+00  
-2021 10100.00 4.89992365678656867090e+01  3.89389682820154847676e+00  6.97609180386145677488e+00  3.84658120055675922799e+00  6.15126124672883012323e+00  3.84714495267233136389e+00  5.99480824902655129449e+00  3.95542302028565551097e+00  6.68264901961820712017e+00  
-2022 10105.00 4.90255191608394440550e+01  3.89587018279165286927e+00  6.98038374762791669070e+00  3.84884998065022276847e+00  6.15454155603506869454e+00  3.84917337084101518485e+00  5.99809166127215132036e+00  3.95805108975415320671e+00  6.68685240956026127890e+00  
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-3983 19910.00 1.00565683975130298222e+02  7.01077140732057912942e+00  1.60444250846487967976e+01  8.90068965212894269712e+00  1.25872280161348317762e+01  7.43168468377572466466e+00  1.19952935072014934548e+01  1.03362403836997565065e+01  1.49740671346058373814e+01  
-3984 19915.00 1.00591966568104069779e+02  7.01210570135427690985e+00  1.60494157627615763317e+01  8.90310405975318985838e+00  1.25905083252752447720e+01  7.43328921378964402322e+00  1.19982102470905367397e+01  1.03390343440715763990e+01  1.49779462025414833448e+01  
-3985 19920.00 1.00618249161077812914e+02  7.01343954480867370904e+00  1.60544073694978273181e+01  8.90551846731525209577e+00  1.25937886346229390711e+01  7.43489336980460535642e+00  1.20011263208787930523e+01  1.03418276550806371716e+01  1.49818252107799079198e+01  
-3986 19925.00 1.00644531754051584471e+02  7.01477293354849162910e+00  1.60593999120087786991e+01  8.90793287494986429920e+00  1.25970689438669900539e+01  7.43649714947832229939e+00  1.20040417193422115361e+01  1.03446203192765029399e+01  1.49857041648140825174e+01  
-3987 19930.00 1.00670814347025341817e+02  7.01610586339699970893e+00  1.60643933971347401268e+01  8.91034728254301811035e+00  1.26003492531110428132e+01  7.43810055039596029758e+00  1.20069564330494618076e+01  1.03474123391569214903e+01  1.49895830700333387853e+01  
-3988 19935.00 1.00697096939999099163e+02  7.01743833014637186096e+00  1.60693878322342200704e+01  8.91276169014653696365e+00  1.26036295624587371123e+01  7.43970357017377370568e+00  1.20098704525692081546e+01  1.03502037172714622670e+01  1.49934619320342950033e+01  
-3989 19940.00 1.00723379532972870720e+02  7.01877032955769042388e+00  1.60743832243548077088e+01  8.91517609776042085912e+00  1.26069098715991501081e+01  7.44130620637620143754e+00  1.20127837685737635098e+01  1.03529944561489699595e+01  1.49973407563099243589e+01  
-3990 19945.00 1.00749662125946628066e+02  7.02010185734021874282e+00  1.60793795807513753005e+01  8.91759050536393971242e+00  1.26101901809468444071e+01  7.44290845656767885430e+00  1.20156963715281559502e+01  1.03557845583286418645e+01  1.50012195485604777900e+01  
-3991 19950.00 1.00775944718920385412e+02  7.02143290920321838655e+00  1.60843769086787951039e+01  8.92000491294673203413e+00  1.26134704900872556266e+01  7.44451031827118470119e+00  1.20186082515864836040e+01  1.03585740263600545319e+01  1.50050983143825718003e+01  
-3992 19955.00 1.00802227311894142758e+02  7.02276348078340095782e+00  1.60893752157028551153e+01  8.92241932055025088744e+00  1.26167507994349481493e+01  7.44611178900969949979e+00  1.20215193992137798773e+01  1.03613628628031371193e+01  1.50089770595801077491e+01  
-3993 19960.00 1.00828509904764260341e+02  7.02409356769675508048e+00  1.60943745089747913823e+01  8.92483372848542089173e+00  1.26200311086790009085e+01  7.44771286627511042155e+00  1.20244298046677826619e+01  1.03641510702489139106e+01  1.50128557896460534948e+01  
-3994 19965.00 1.00854792497738017687e+02  7.02542316552816981101e+00  1.60993747961640387700e+01  8.92724813578838016781e+00  1.26233114179230518914e+01  7.44931354753857810636e+00  1.20273394578953194411e+01  1.03669386511536796291e+01  1.50167345105915917003e+01  
-3995 19970.00 1.00881075090711789244e+02  7.02675226982108380724e+00  1.61043760847327455110e+01  8.92966254340226406327e+00  1.26265917271671082034e+01  7.45091383026089548736e+00  1.20302483491541334359e+01  1.03697256081395501326e+01  1.50206132281169750797e+01  
-3996 19975.00 1.00907357683685546590e+02  7.02808087607747733472e+00  1.61093783823503500230e+01  8.93207695100578291658e+00  1.26298720365148025024e+01  7.45251371187176658850e+00  1.20331564682874052608e+01  1.03725119437975514813e+01  1.50244919481297465325e+01  
-3997 19980.00 1.00933640276659318147e+02  7.02940897976823819704e+00  1.61143816965826438548e+01  8.93449135859894028044e+00  1.26331523457588534853e+01  7.45411318979053127975e+00  1.20360638052419552935e+01  1.03752976607187079594e+01  1.50283706766410780631e+01  
-3998 19985.00 1.00959922869633089704e+02  7.03073657632279669372e+00  1.61193860352027051874e+01  8.93690576625427901547e+00  1.26364326533446504897e+01  7.45571226139507015063e+00  1.20389703497573243851e+01  1.03780827613904058637e+01  1.50322494195585072418e+01  
-3999 19990.00 1.00986205462606832839e+02  7.03206366116021985846e+00  1.61243914059836086494e+01  8.93932017382670451866e+00  1.26397129648688064663e+01  7.45731092407363060914e+00  1.20418760916766931501e+01  1.03808672485073110181e+01  1.50361281828932202842e+01  
-4000 19995.00 1.01012488055580590185e+02  7.03339022961666149314e+00  1.61293978168020721853e+01  8.94173458141986188252e+00  1.26429932734910117631e+01  7.45890917516263751708e+00  1.20447810205323211363e+01  1.03836511245568061668e+01  1.50400069727600307345e+01  
-4001 20000.00 1.01038770648554361742e+02  7.03471627701791568654e+00  1.61344052755348137396e+01  8.94414898897155907775e+00  1.26462735827350645224e+01  7.46050701199851928891e+00  1.20476851259601023258e+01  1.03864343922335553572e+01  1.50438857951701212556e+01  
diff --git a/unittest/force-styles/tests/thermo.dpdrx b/unittest/force-styles/tests/thermo.dpdrx
deleted file mode 100644
index 9d616e734f..0000000000
--- a/unittest/force-styles/tests/thermo.dpdrx
+++ /dev/null
@@ -1,17 +0,0 @@
-# rx heats of formation for various molecules
-# multiple entries can be added to this file, LAMMPS reads the ones it needs
-# the entries are in LAMMPS "metal" units (eV)
-# Be sure the units are consistent with your input file
-
-# format of a single entry (one or more lines):
-#   species  DeltaHformation
-
-rdx     1.989907438211819
-h2      0.000000000000000
-no2     0.343004076201018
-n2      0.000000000000000
-hcn     1.400635733970104
-no      0.935781955892458
-h2o    -2.506184777415379
-co     -1.145533746031845
-co2    -4.078501848437456

From 424fb7ce0626cad9e2aa069ca7de59e083024b5c Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 13 Jun 2024 12:28:49 -0400
Subject: [PATCH 025/336] Revert "Update dihedral-charmmfsw.yaml"

This reverts commit 1eb8afcba4403cbafe61d8ab4015961eb9062d18.
---
 .../tests/dihedral-charmmfsw.yaml             | 138 +++++++++---------
 1 file changed, 65 insertions(+), 73 deletions(-)

diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
index 7471d01703..6d2035acc5 100644
--- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml
+++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
@@ -1,24 +1,16 @@
 ---
-lammps_version: 17 Apr 2024
-tags: generated
-date_generated: Fri Jun  7 16:23:40 2024
-epsilon: 5e-12
+lammps_version: 17 Feb 2022
+date_generated: Fri Mar 18 22:18:02 2022
+epsilon: 5.0e-12
 skip_tests:
 prerequisites: ! |
   atom full
   dihedral charmmfsw
-  pair lj/charmmfsw/coul/long
-  kspace ewald
 pre_commands: ! ""
 post_commands: ! |
   special_bonds charmm
-  pair_style lj/charmmfsw/coul/long 7.0 8.0
+  pair_style lj/charmmfsw/coul/charmmfsh 7.0 8.0
   pair_coeff * * 0.1 3.0
-  pair_modify mix arithmetic
-  pair_modify table 0
-  kspace_style ewald 1.0e-6
-  kspace_modify gewald 0.3
-  kspace_modify compute no
 input_file: in.fourmol
 dihedral_style: charmmfsw
 dihedral_coeff: ! |
@@ -31,68 +23,68 @@ extract: ! ""
 natoms: 29
 init_energy: 1317.959844120986
 init_stress: ! |2-
-   1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
+   1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
 init_forces: ! |2
-    1 -8.4495823087185045e+00 -4.2093267311705702e+01  1.3127601096975565e+02
-    2  3.2955286246430603e+01  1.4197862367303932e+01  6.5737468396698198e+00
-    3  5.5379495674167998e+01  1.1132071223210043e+02 -3.9482412875033083e+02
-    4 -1.1858181316779913e+02 -2.8990527442440381e+01  1.2941802628776989e+02
-    5 -1.1725492019162079e+01  4.9957619825587676e+00 -3.0833481208284885e-02
-    6  1.0265333887870889e+02  2.6871874547968563e+01  1.1613264119135926e+02
-    7 -8.8669444103938488e+01 -2.3270351424100422e+01  3.3781558210189599e+00
-    8 -5.6033173544494232e+01  1.5086553258749724e+01 -6.4873650226542736e+01
-    9 -1.0305783201835528e+02 -4.1694415283402950e+00  3.5635076710354952e+01
-   10 -4.3800895211309843e+01 -1.5717189146372669e+02  1.3863857167187743e+02
-   11 -2.1612127645703450e+02 -3.3255620636228798e+02  1.4567907068057804e+02
-   12  7.0801896755869336e+01 -4.9080793932425259e+01  1.0551732324411901e+01
-   13  1.3070532642211209e+01  3.5439498581558277e+00 -1.7387037727207378e+01
-   14  2.1125526955379084e+02  4.1303923294612446e+02 -1.8185565171257250e+02
-   15  6.6273615987383451e+01  7.9487781984517156e+01 -9.6811594036094661e+01
-   16  7.8648715327068601e+01  3.2632780804105394e+01  5.6133424643389045e+00
-   17  1.6997670471627025e+01 -6.3564865442710733e+01  3.0643412719807134e+01
-   18 -2.9782217093586932e-01  9.0977876216714204e-01  5.3713429327160087e+00
-   19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00
-   20  2.0674863286431353e-01  7.2059999679532930e-02 -1.6408287496352498e+00
-   21 -1.8073798905964571e+00  2.1168316232834064e-01  4.1082142847656966e+00
-   22  3.2816238237015610e-01  2.8407694001718581e-01 -1.6814470254759213e+00
-   23  7.0151519587332423e-01  3.9079005819215124e-01 -1.5341532061974170e+00
-   24  1.1307164354518966e+00 -2.5367929767337531e+00  1.5248610042874839e+00
-   25 -1.4493138048482663e+00  8.2285992018801579e-01 -1.7696224878524753e+00
-   26 -3.8764215782897815e-01  1.1220736742810804e+00 -7.9026410030298877e-01
-   27 -1.6517613920874896e-01 -2.6637900606557841e+00  7.6582304907420817e-01
-   28 -1.1637543282823337e-01  1.2457697274803017e+00 -4.7750942874139402e-01
-   29  9.2340647324242942e-01  1.6462984669571890e+00 -4.8198403955260793e-01
-run_energy: 1317.1311369402445
+    1 -8.9693997732828734e+00 -4.2090832180473811e+01  1.3129896410266406e+02
+    2  3.2939174268614089e+01  1.3776993828220547e+01  6.6047608190284564e+00
+    3  5.5339891213774308e+01  1.1132435962327280e+02 -3.9478906486222957e+02
+    4 -1.1853376295969241e+02 -2.8731355857128989e+01  1.2940461683448865e+02
+    5 -1.1704542931552981e+01  5.1612910145764337e+00  1.1531982356444204e-01
+    6  1.0315985347478912e+02  2.7858195004320272e+01  1.1495266502109652e+02
+    7 -8.8909058225650583e+01 -2.3837347272152069e+01  3.9392213448182849e+00
+    8 -5.5853617515784052e+01  1.3539223737174332e+01 -6.3713599961688189e+01
+    9 -1.0311156651288640e+02 -3.6164116725708757e+00  3.5075828453521936e+01
+   10 -4.3826637468354527e+01 -1.5710289244173734e+02  1.3864307003008477e+02
+   11 -2.1622582834796196e+02 -3.3219826841101195e+02  1.4556774326995796e+02
+   12  7.1412702974492348e+01 -4.9974052650356612e+01  1.0723258124306223e+01
+   13  1.2983841333488790e+01  3.6226253549259608e+00 -1.7369216643277348e+01
+   14  2.1111361658245866e+02  4.1312473179030422e+02 -1.8177665169218727e+02
+   15  6.6205967662062449e+01  7.9562081373822039e+01 -9.6816806108613221e+01
+   16  7.8024062158787302e+01  3.4094331075850761e+01  5.9763314082458487e+00
+   17  1.7445214070241107e+01 -6.4435014330300476e+01  2.9813113022057500e+01
+   18  2.0800160412943211e-01  2.2891124106778022e+00  3.4660835897877700e+00
+   19 -8.0963080390688746e-01 -2.4045945217436877e+00 -1.8583563864926739e-01
+   20 -3.8753637434211785e-02 -5.5448402782730866e-01 -6.7086657947375039e-01
+   21 -1.3905969243613909e+00  9.2263911023596146e-01  2.4245678407761346e+00
+   22  1.3613731081665018e-01  8.4084293030416840e-02 -8.1025131035386821e-01
+   23  4.1866083933707599e-01 -5.5509350762570908e-02 -7.0997382727305158e-01
+   24  7.1694861345295280e-01 -2.3511767137443013e-01  8.0781359710835909e-01
+   25 -1.0629765873976795e+00 -1.8433966653787029e-01 -1.2964080715678894e+00
+   26 -3.5304755132121918e-01 -1.9129024515386733e-01 -4.7932022297094667e-01
+   27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01
+   28  3.0509542011027740e-01  4.6221002204910822e-02  8.8498260667955922e-02
+   29  1.1311031171809240e+00  4.1894808967987129e-01  6.1703656720310460e-02
+run_energy: 1317.131427833181
 run_stress: ! |2-
-   1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02  1.1435750690497653e+02 -5.7663186847584967e+01
+   1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02  1.1435865928680047e+02 -5.7664143378423546e+01
 run_forces: ! |2
-    1 -8.0518901941899230e+00 -4.3096367090096322e+01  1.3313778139599958e+02
-    2  3.2013481991506723e+01  1.4077346397605854e+01  6.2522352366075085e+00
-    3  5.5810044522534213e+01  1.1281742601031006e+02 -3.9725644902356771e+02
-    4 -1.1794544358562118e+02 -2.8707833770490584e+01  1.2954158597198622e+02
-    5 -1.1838945174304827e+01  4.8504969435155152e+00 -1.1256430929176942e-01
-    6  1.0008131471340151e+02  2.3988695498148282e+01  1.1752209732799237e+02
-    7 -8.8605890744643219e+01 -2.3973375104438055e+01  3.5418409020883734e+00
-    8 -5.2308514081929204e+01  1.9010432786021454e+01 -6.6050455196203870e+01
-    9 -1.0293882135382280e+02 -3.5526976911569950e+00  3.5171689213174361e+01
-   10 -4.6209455515089303e+01 -1.5994970942668488e+02  1.3945177765533629e+02
-   11 -2.0733422054084303e+02 -3.1385034825718981e+02  1.3668559958848857e+02
-   12  7.1264960283730915e+01 -4.9640326359414779e+01  1.0687314258110199e+01
-   13  1.2743209574749716e+01  3.5012831066691179e+00 -1.6986768868030108e+01
-   14  2.0170735537873088e+02  3.9584168841694702e+02 -1.7312142652232615e+02
-   15  6.7008060372700498e+01  7.9875982479596885e+01 -9.7075109158087457e+01
-   16  8.0101160152015950e+01  3.3807719530525624e+01  5.7541986688502380e+00
-   17  1.6098998929351538e+01 -6.4721248656229804e+01  3.0611178795194018e+01
-   18 -2.9822135623464524e-01  9.0947655129928451e-01  5.3657226225040500e+00
-   19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00
-   20  2.1028884230638495e-01  7.5822131484023461e-02 -1.6377040958987441e+00
-   21 -1.8053872424510746e+00  2.1708045024223613e-01  4.1012209567019573e+00
-   22  3.2722543009028110e-01  2.8074937789538984e-01 -1.6785706033402996e+00
-   23  7.0113324051430059e-01  3.8742198701747005e-01 -1.5306723636576418e+00
-   24  1.1285374821310161e+00 -2.5289449949122149e+00  1.5163247086300022e+00
-   25 -1.4473049896166936e+00  8.2044874733470075e-01 -1.7626433223928939e+00
-   26 -3.8678075096816217e-01  1.1184903887538962e+00 -7.8645933205507257e-01
-   27 -1.6232096948469099e-01 -2.6617496295624394e+00  7.5993032616360967e-01
-   28 -1.1760372999850954e-01  1.2449226724055906e+00 -4.7476190178894107e-01
-   29  9.2029585218534626e-01  1.6442985963932129e+00 -4.7881517440734922e-01
+    1 -8.5717926119025947e+00 -4.3091412260618227e+01  1.3316006725249042e+02
+    2  3.1997674214676874e+01  1.3654655784189870e+01  6.2828676384712061e+00
+    3  5.5770382737530170e+01  1.1281783434187146e+02 -3.9721453377879095e+02
+    4 -1.1789680795379847e+02 -2.8447706749956993e+01  1.2952665428714013e+02
+    5 -1.1819996113850017e+01  5.0146666822935302e+00  3.2281792318776925e-02
+    6  1.0058447730534851e+02  2.4972369765865452e+01  1.1633752546321533e+02
+    7 -8.8848296871465919e+01 -2.4542246520962529e+01  4.1058609991775068e+00
+    8 -5.2109635323526945e+01  1.7483153474801384e+01 -6.4894524111023628e+01
+    9 -1.0299581329057062e+02 -3.0071901661917311e+00  3.4614355229661122e+01
+   10 -4.6248656852080643e+01 -1.5989736943052526e+02  1.3946110129960286e+02
+   11 -2.0744046131487352e+02 -3.1349391104875059e+02  1.3657355191843646e+02
+   12  7.1878446763226236e+01 -5.0535379590486308e+01  1.0860480569904183e+01
+   13  1.2656630660306188e+01  3.5801817290072018e+00 -1.6968929416398453e+01
+   14  2.0156828471782353e+02  3.9593474256507108e+02 -1.7304498843642651e+02
+   15  6.6938931982383480e+01  7.9950072669406069e+01 -9.7082424123877473e+01
+   16  7.9480812177410172e+01  3.5274424529763422e+01  6.1163506563185468e+00
+   17  1.6544041468715115e+01 -6.5589692620159624e+01  2.9781616838343403e+01
+   18  2.1267286099045599e-01  2.2942619216574771e+00  3.4659719272782654e+00
+   19 -8.1337490705231874e-01 -2.4098575977295353e+00 -1.8396289009644590e-01
+   20 -3.7941149699885969e-02 -5.5340608883683873e-01 -6.6993848517114352e-01
+   21 -1.3889998509458839e+00  9.1890355468961316e-01  2.4229472564481020e+00
+   22  1.3595436261854707e-01  8.5481963099478642e-02 -8.0999717836214991e-01
+   23  4.1797076633887387e-01 -5.5351208630107784e-02 -7.0920364554695203e-01
+   24  7.1594583142507817e-01 -2.3421203522820028e-01  8.0152300676926436e-01
+   25 -1.0620978751652836e+00 -1.8302578820695936e-01 -1.2914119694215400e+00
+   26 -3.5226930669430428e-01 -1.9104656198469849e-01 -4.7741349806842143e-01
+   27 -7.4942338430179933e-01 -2.1202918409495525e-01 -3.4599837098455843e-01
+   28  3.0447869914249726e-01  4.5993592160623709e-02  8.8399467006803928e-02
+   29  1.1288622579925440e+00  4.1709427848592429e-01  6.1770301585805341e-02
 ...

From 360d59fc88931dae0f9d291c83492b0719b36794 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 13 Jun 2024 12:32:09 -0400
Subject: [PATCH 026/336] Create dihedral-charmmfsw-kokkos.yaml

---
 .../tests/dihedral-charmmfsw-kokkos.yaml      | 98 +++++++++++++++++++
 1 file changed, 98 insertions(+)
 create mode 100644 unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml

diff --git a/unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml b/unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml
new file mode 100644
index 0000000000..7471d01703
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml
@@ -0,0 +1,98 @@
+---
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Fri Jun  7 16:23:40 2024
+epsilon: 5e-12
+skip_tests:
+prerequisites: ! |
+  atom full
+  dihedral charmmfsw
+  pair lj/charmmfsw/coul/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  special_bonds charmm
+  pair_style lj/charmmfsw/coul/long 7.0 8.0
+  pair_coeff * * 0.1 3.0
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+dihedral_style: charmmfsw
+dihedral_coeff: ! |
+  1  75.0 2 160 0.5
+  2  45.0 4 120 1.0
+  3  56.0 0 110 0.0
+  4  23.0 1 180 0.5
+  5  19.0 3  90 1.0
+extract: ! ""
+natoms: 29
+init_energy: 1317.959844120986
+init_stress: ! |2-
+   1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
+init_forces: ! |2
+    1 -8.4495823087185045e+00 -4.2093267311705702e+01  1.3127601096975565e+02
+    2  3.2955286246430603e+01  1.4197862367303932e+01  6.5737468396698198e+00
+    3  5.5379495674167998e+01  1.1132071223210043e+02 -3.9482412875033083e+02
+    4 -1.1858181316779913e+02 -2.8990527442440381e+01  1.2941802628776989e+02
+    5 -1.1725492019162079e+01  4.9957619825587676e+00 -3.0833481208284885e-02
+    6  1.0265333887870889e+02  2.6871874547968563e+01  1.1613264119135926e+02
+    7 -8.8669444103938488e+01 -2.3270351424100422e+01  3.3781558210189599e+00
+    8 -5.6033173544494232e+01  1.5086553258749724e+01 -6.4873650226542736e+01
+    9 -1.0305783201835528e+02 -4.1694415283402950e+00  3.5635076710354952e+01
+   10 -4.3800895211309843e+01 -1.5717189146372669e+02  1.3863857167187743e+02
+   11 -2.1612127645703450e+02 -3.3255620636228798e+02  1.4567907068057804e+02
+   12  7.0801896755869336e+01 -4.9080793932425259e+01  1.0551732324411901e+01
+   13  1.3070532642211209e+01  3.5439498581558277e+00 -1.7387037727207378e+01
+   14  2.1125526955379084e+02  4.1303923294612446e+02 -1.8185565171257250e+02
+   15  6.6273615987383451e+01  7.9487781984517156e+01 -9.6811594036094661e+01
+   16  7.8648715327068601e+01  3.2632780804105394e+01  5.6133424643389045e+00
+   17  1.6997670471627025e+01 -6.3564865442710733e+01  3.0643412719807134e+01
+   18 -2.9782217093586932e-01  9.0977876216714204e-01  5.3713429327160087e+00
+   19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00
+   20  2.0674863286431353e-01  7.2059999679532930e-02 -1.6408287496352498e+00
+   21 -1.8073798905964571e+00  2.1168316232834064e-01  4.1082142847656966e+00
+   22  3.2816238237015610e-01  2.8407694001718581e-01 -1.6814470254759213e+00
+   23  7.0151519587332423e-01  3.9079005819215124e-01 -1.5341532061974170e+00
+   24  1.1307164354518966e+00 -2.5367929767337531e+00  1.5248610042874839e+00
+   25 -1.4493138048482663e+00  8.2285992018801579e-01 -1.7696224878524753e+00
+   26 -3.8764215782897815e-01  1.1220736742810804e+00 -7.9026410030298877e-01
+   27 -1.6517613920874896e-01 -2.6637900606557841e+00  7.6582304907420817e-01
+   28 -1.1637543282823337e-01  1.2457697274803017e+00 -4.7750942874139402e-01
+   29  9.2340647324242942e-01  1.6462984669571890e+00 -4.8198403955260793e-01
+run_energy: 1317.1311369402445
+run_stress: ! |2-
+   1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02  1.1435750690497653e+02 -5.7663186847584967e+01
+run_forces: ! |2
+    1 -8.0518901941899230e+00 -4.3096367090096322e+01  1.3313778139599958e+02
+    2  3.2013481991506723e+01  1.4077346397605854e+01  6.2522352366075085e+00
+    3  5.5810044522534213e+01  1.1281742601031006e+02 -3.9725644902356771e+02
+    4 -1.1794544358562118e+02 -2.8707833770490584e+01  1.2954158597198622e+02
+    5 -1.1838945174304827e+01  4.8504969435155152e+00 -1.1256430929176942e-01
+    6  1.0008131471340151e+02  2.3988695498148282e+01  1.1752209732799237e+02
+    7 -8.8605890744643219e+01 -2.3973375104438055e+01  3.5418409020883734e+00
+    8 -5.2308514081929204e+01  1.9010432786021454e+01 -6.6050455196203870e+01
+    9 -1.0293882135382280e+02 -3.5526976911569950e+00  3.5171689213174361e+01
+   10 -4.6209455515089303e+01 -1.5994970942668488e+02  1.3945177765533629e+02
+   11 -2.0733422054084303e+02 -3.1385034825718981e+02  1.3668559958848857e+02
+   12  7.1264960283730915e+01 -4.9640326359414779e+01  1.0687314258110199e+01
+   13  1.2743209574749716e+01  3.5012831066691179e+00 -1.6986768868030108e+01
+   14  2.0170735537873088e+02  3.9584168841694702e+02 -1.7312142652232615e+02
+   15  6.7008060372700498e+01  7.9875982479596885e+01 -9.7075109158087457e+01
+   16  8.0101160152015950e+01  3.3807719530525624e+01  5.7541986688502380e+00
+   17  1.6098998929351538e+01 -6.4721248656229804e+01  3.0611178795194018e+01
+   18 -2.9822135623464524e-01  9.0947655129928451e-01  5.3657226225040500e+00
+   19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00
+   20  2.1028884230638495e-01  7.5822131484023461e-02 -1.6377040958987441e+00
+   21 -1.8053872424510746e+00  2.1708045024223613e-01  4.1012209567019573e+00
+   22  3.2722543009028110e-01  2.8074937789538984e-01 -1.6785706033402996e+00
+   23  7.0113324051430059e-01  3.8742198701747005e-01 -1.5306723636576418e+00
+   24  1.1285374821310161e+00 -2.5289449949122149e+00  1.5163247086300022e+00
+   25 -1.4473049896166936e+00  8.2044874733470075e-01 -1.7626433223928939e+00
+   26 -3.8678075096816217e-01  1.1184903887538962e+00 -7.8645933205507257e-01
+   27 -1.6232096948469099e-01 -2.6617496295624394e+00  7.5993032616360967e-01
+   28 -1.1760372999850954e-01  1.2449226724055906e+00 -4.7476190178894107e-01
+   29  9.2029585218534626e-01  1.6442985963932129e+00 -4.7881517440734922e-01
+...

From 1c4b2d460b911f0c9f21d259abd9ebc9b74e5e2a Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Fri, 14 Jun 2024 14:47:56 -0400
Subject: [PATCH 027/336] remove respa from kokkos_omp tests

---
 unittest/force-styles/test_fix_timestep.cpp | 130 +-------------------
 1 file changed, 1 insertion(+), 129 deletions(-)

diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index c1fd32817d..ba157fdae1 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -1003,135 +1003,7 @@ TEST(FixTimestep, kokkos_omp)
         }
     }
 
-    // rigid fixes need work to test properly with r-RESPA,
-    // also, torque is not supported by respa/omp
-    ifix = lmp->modify->find_fix("test");
-    if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) {
-
-        if (!verbose) ::testing::internal::CaptureStdout();
-        cleanup_lammps(lmp, test_config);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-
-        ::testing::internal::CaptureStdout();
-        lmp    = init_lammps(args, test_config, true);
-        output = ::testing::internal::GetCapturedStdout();
-        if (verbose) std::cout << output;
-
-        // lower required precision by two orders of magnitude to accommodate respa
-        epsilon *= 100.0;
-
-        EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
-        EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
-
-        ifix = lmp->modify->find_fix("test");
-        if (ifix < 0) {
-            FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
-        } else {
-            Fix *fix = lmp->modify->fix[ifix];
-            if (fix->thermo_virial) {
-                EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
-                              1000 * epsilon);
-            }
-
-            stats.reset();
-
-            // global scalar
-            if (fix->scalar_flag) {
-                double value = fix->compute_scalar();
-                EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
-            }
-
-            // global vector
-            if (fix->vector_flag) {
-                int num = fix->size_vector;
-                EXPECT_EQ(num, test_config.global_vector.size());
-
-                for (int i = 0; i < num; ++i)
-                    EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
-                                          10 * epsilon);
-            }
-            if (print_stats && stats.has_data())
-                std::cerr << "global_data, normal run, respa: " << stats << std::endl;
-        }
-
-        if (!verbose) ::testing::internal::CaptureStdout();
-        restart_lammps(lmp, test_config, false, true);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-
-        EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
-        EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
-
-        ifix = lmp->modify->find_fix("test");
-        if (ifix < 0) {
-            FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
-        } else {
-            Fix *fix = lmp->modify->fix[ifix];
-            if (fix->thermo_virial) {
-                EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
-                              1000 * epsilon);
-            }
-
-            stats.reset();
-
-            // global scalar
-            if (fix->scalar_flag) {
-                double value = fix->compute_scalar();
-                EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
-            }
-
-            // global vector
-            if (fix->vector_flag) {
-                int num = fix->size_vector;
-                EXPECT_EQ(num, test_config.global_vector.size());
-
-                for (int i = 0; i < num; ++i)
-                    EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
-                                          10 * epsilon);
-            }
-            if (print_stats && stats.has_data())
-                std::cerr << "global_data, restart, respa: " << stats << std::endl;
-        }
-
-        if (lmp->atom->rmass == nullptr) {
-            if (!verbose) ::testing::internal::CaptureStdout();
-            restart_lammps(lmp, test_config, true, true);
-            if (!verbose) ::testing::internal::GetCapturedStdout();
-
-            EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
-            EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
-
-            ifix = lmp->modify->find_fix("test");
-            if (ifix < 0) {
-                FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
-            } else {
-                Fix *fix = lmp->modify->fix[ifix];
-                if (fix->thermo_virial) {
-                    EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
-                                  1000 * epsilon);
-                }
-
-                stats.reset();
-
-                // global scalar
-                if (fix->scalar_flag) {
-                    double value = fix->compute_scalar();
-                    EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
-                }
-
-                // global vector
-                if (fix->vector_flag) {
-                    int num = fix->size_vector;
-                    EXPECT_EQ(num, test_config.global_vector.size());
-
-                    for (int i = 0; i < num; ++i)
-                        EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
-                                              10 * epsilon);
-                }
-                if (print_stats && stats.has_data())
-                    std::cerr << "global_data, rmass, respa: " << stats << std::endl;
-            }
-        }
-    }
+    // skip RESPA tests for KOKKOS
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);

From 241d36b14e76d9b19b4dd048100329fd4c913df2 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Fri, 14 Jun 2024 14:48:57 -0400
Subject: [PATCH 028/336] skip kokkos_omp test for dihedral_style_charmmfsw

pair_style lj/charmmfsw/coul/charmmfsh is not available in kokkos so the kokkos unit test for dihedral_style charmmfsw fails.
---
 unittest/force-styles/tests/dihedral-charmmfsw.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
index 6d2035acc5..577ddbd1a2 100644
--- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml
+++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:02 2022
 epsilon: 5.0e-12
-skip_tests:
+skip_tests: kokkos_omp
 prerequisites: ! |
   atom full
   dihedral charmmfsw

From f9a95f72569d6273944d6891eb26a6ce31ce14a8 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Wed, 19 Jun 2024 16:55:18 -0500
Subject: [PATCH 029/336] fix virial accumulate for gran/hooke/history/kokkos

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

diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index dc8679c10d..6ed338f1f0 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -443,7 +443,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
     }
 
     if (VFLAG)
-      ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx_i, fy_i, fz_i, delx, dely, delz);
+      ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx, fy, fz, delx, dely, delz);
   }
 
   a_f(i,0) += fx_i;

From 663aa8aa803478893c689b96f4489231da2c7ae6 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 20 Jun 2024 22:33:11 -0500
Subject: [PATCH 030/336] fix missing pairs within same bin

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

diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 44e9e355b9..927cd4b8a5 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -1438,7 +1438,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeGPU(typename Kokkos::TeamP
     for (int k = 0; k < nstencil; k++) {
       const int jbin = ibin + stencil[k];
 
-      if (ibin == jbin) continue;
+      //if (ibin == jbin) continue;
       if (HalfNeigh && Newton && !Tri && (ibin == jbin)) continue;
 
       bincount_current = c_bincount[jbin];

From 6dd47fbbb0f75f63193209e87724f849610e2f22 Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Tue, 2 Jul 2024 14:40:26 -0700
Subject: [PATCH 031/336] Add files via upload

---
 examples/NiO.ctip   |     4 +
 examples/NiO.eam.fs | 18007 ++++++++++++++++++++++++++++++++++++++++++
 examples/data.ctip  |  1745 ++++
 examples/in.ctip    |    43 +
 examples/log.ctip   |   162 +
 5 files changed, 19961 insertions(+)
 create mode 100644 examples/NiO.ctip
 create mode 100644 examples/NiO.eam.fs
 create mode 100644 examples/data.ctip
 create mode 100644 examples/in.ctip
 create mode 100644 examples/log.ctip

diff --git a/examples/NiO.ctip b/examples/NiO.ctip
new file mode 100644
index 0000000000..ea6d12d9a1
--- /dev/null
+++ b/examples/NiO.ctip
@@ -0,0 +1,4 @@
+# CTIP potential parameters for Ni-O
+#     X (eV)       J (eV)       gamma (1/ang)       zeta (1/ang)       Z (e)       qmin       qmax       omega
+Ni  -5.840000    14.157390     0.549290            0.000000           0.000000    0.000000   2.000000    100.000
+O    0.000000    15.655862     1.428571            0.000000           0.000000   -2.000000   0.000000    100.000
diff --git a/examples/NiO.eam.fs b/examples/NiO.eam.fs
new file mode 100644
index 0000000000..a9df47cb0e
--- /dev/null
+++ b/examples/NiO.eam.fs
@@ -0,0 +1,18007 @@
+Source: M.I. Mendelev, unpublished
+Contact information: mikhail.mendelev@gmail.com
+Monday, Apr 29, 2024  The potential was taken from v5_10_NiO_T=0 (in C:\SIMULATION.MD\NiO\BGB\v5)
+2  Ni  O  
+10000   2.00000000000000E-0002  10000   6.00000000000000E-0004   6.00000000000000E+0000
+28   5.86934000000000E+0001   3.46063211494988E+0000  fcc
+0  -1.41421356237310E-0001  -2.00000000000000E-0001  -2.44948974278318E-0001  -2.82842712474619E-0001  
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diff --git a/examples/data.ctip b/examples/data.ctip
new file mode 100644
index 0000000000..06a96e588d
--- /dev/null
+++ b/examples/data.ctip
@@ -0,0 +1,1745 @@
+LAMMPS data file
+
+1728 atoms
+
+2 atom types
+
+0.0   24.71947842 xlo xhi
+0.0   24.71947842 ylo yhi
+0.0   24.71947842 zlo zhi
+
+Masses
+
+1   58.69340000
+2   15.99940000
+
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diff --git a/examples/in.ctip b/examples/in.ctip
new file mode 100644
index 0000000000..b49838b4b8
--- /dev/null
+++ b/examples/in.ctip
@@ -0,0 +1,43 @@
+#CTIP potential for NiO
+#Contributing author: Gabriel Plummer (NASA)
+
+#Initialize
+units		metal
+atom_style	charge
+dimension	3
+boundary	p p p
+
+#Create Structure
+read_data	data.ctip
+
+#Define Charges
+group		type1 type 1
+compute		charge1 type1 property/atom q
+compute		q1 type1 reduce ave c_charge1
+group		type2 type 2
+compute		charge2 type2 property/atom q
+compute		q2 type2 reduce ave c_charge2
+
+#Define Potential
+pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
+pair_coeff	* * eam/fs NiO.eam.fs Ni O
+pair_coeff	* * coul/ctip NiO.ctip Ni O
+fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
+
+#Setup
+timestep	0.001
+thermo		100
+thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
+
+#Minimization
+fix		relax all box/relax iso 0
+minimize	1e-10 1e-10 100000 100000
+unfix		relax
+
+#Dynamics
+reset_timestep	0
+variable	T equal 1000
+variable	rnd equal round(random(0,999,${T}))
+velocity	all create ${T} ${rnd} mom yes rot yes
+fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
+run		1000
diff --git a/examples/log.ctip b/examples/log.ctip
new file mode 100644
index 0000000000..44db9a624e
--- /dev/null
+++ b/examples/log.ctip
@@ -0,0 +1,162 @@
+LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-185-ge2e17b1326)
+#CTIP potential for NiO
+#Contributing author: Gabriel Plummer (NASA)
+
+#Initialize
+units		metal
+atom_style	charge
+dimension	3
+boundary	p p p
+
+#Create Structure
+read_data	data.ctip
+Reading data file ...
+  orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478)
+  5 by 2 by 2 MPI processor grid
+  reading atoms ...
+  1728 atoms
+  read_data CPU = 0.411 seconds
+
+#Define Charges
+group		type1 type 1
+864 atoms in group type1
+compute		charge1 type1 property/atom q
+compute		q1 type1 reduce ave c_charge1
+group		type2 type 2
+864 atoms in group type2
+compute		charge2 type2 property/atom q
+compute		q2 type2 reduce ave c_charge2
+
+#Define Potential
+pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
+pair_coeff	* * eam/fs NiO.eam.fs Ni O
+pair_coeff	* * coul/ctip NiO.ctip Ni O
+fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
+
+#Setup
+timestep	0.001
+thermo		100
+thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
+
+#Minimization
+fix		relax all box/relax iso 0
+minimize	1e-10 1e-10 100000 100000
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair eam/fs, perpetual, trim from (2)
+      attributes: half, newton on, cut 8
+      pair build: trim
+      stencil: none
+      bin: none
+  (2) pair coul/ctip, perpetual, half/full from (3)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (3) fix qeq/ctip, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
+ (../min.cpp:219)
+Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.44 | 11.08 Mbytes
+   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
+         0   0             -9633.183       24.719478      24.719478      24.719478     -1482.4422     -1482.4422     -1482.4422      1.2374584     -1.2374584    
+         6   0             -9633.1929      24.70758       24.70758       24.70758       0.0058029496   0.0058029495   0.0058029496   1.2410596     -1.2410596    
+Loop time of 0.141029 on 20 procs for 6 steps with 1728 atoms
+
+99.0% CPU use with 20 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+     -9633.18301863317  -9633.19294375406  -9633.19294375059
+  Force two-norm initial, final = 41.928235 0.00016400809
+  Force max component initial, final = 41.928235 0.00016396812
+  Final line search alpha, max atom move = 0.0069092778 1.1329013e-06
+  Iterations, force evaluations = 6 8
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.035558   | 0.041786   | 0.051032   |   3.7 | 29.63
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00095936 | 0.010188   | 0.0164     |   7.4 |  7.22
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0.087686   | 0.087716   | 0.087736   |   0.0 | 62.20
+Other   |            | 0.001339   |            |       |  0.95
+
+Nlocal:           86.4 ave         108 max          72 min
+Histogram: 12 0 0 0 0 0 0 0 0 8
+Nghost:         5617.4 ave        5704 max        5307 min
+Histogram: 4 0 0 0 0 0 0 0 0 16
+Neighs:          10800 ave       13500 max        9000 min
+Histogram: 12 0 0 0 0 0 0 0 0 8
+FullNghs:       117158 ave      146448 max       97632 min
+Histogram: 12 0 0 0 0 0 0 0 0 8
+
+Total # of neighbors = 2343168
+Ave neighs/atom = 1356
+Neighbor list builds = 0
+Dangerous builds = 0
+unfix		relax
+
+#Dynamics
+reset_timestep	0
+variable	T equal 1000
+variable	rnd equal round(random(0,999,${T}))
+variable	rnd equal round(random(0,999,1000))
+velocity	all create ${T} ${rnd} mom yes rot yes
+velocity	all create 1000 ${rnd} mom yes rot yes
+velocity	all create 1000 233 mom yes rot yes
+fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
+fix		npt all npt temp 1000 ${T} 0.1 iso 0 0 1
+fix		npt all npt temp 1000 1000 0.1 iso 0 0 1
+run		1000
+Per MPI rank memory allocation (min/avg/max) = 9.149 | 9.566 | 10.2 Mbytes
+   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
+         0   1000          -9633.1929      24.70758       24.70758       24.70758       15934.845      15754.643      15735.458      1.2410596     -1.2410596    
+       100   600.77735     -9528.0587      24.816528      24.816528      24.816528     -16706.896     -15440.795     -17748.438      1.2181931     -1.2181931    
+       200   578.84855     -9490.9798      24.812601      24.812601      24.812601     -5870.3683     -4842.0362     -6712.6896      1.2254406     -1.2254406    
+       300   694.79571     -9478.5506      24.764327      24.764327      24.764327      14631.481      13819.893      13758.612      1.2372043     -1.2372043    
+       400   803.94245     -9462.254       24.866657      24.866657      24.866657     -4649.2497     -6021.9034     -7748.6267      1.2086116     -1.2086116    
+       500   893.70588     -9441.0062      24.891745      24.891745      24.891745     -5778.8391     -8212.3527     -4181.1625      1.2001221     -1.2001221    
+       600   947.22119     -9416.7533      24.863639      24.863639      24.863639      11263.656      12950.02       11329.777      1.2115052     -1.2115052    
+       700   1040.4867     -9409.838       24.933876      24.933876      24.933876     -6572.1906     -8531.0436     -3289.5795      1.1902748     -1.1902748    
+       800   1037.9461     -9398.4839      24.935134      24.935134      24.935134     -4681.5289     -2573.9057     -7152.37        1.1880294     -1.1880294    
+       900   1049.4492     -9411.1233      24.899755      24.899755      24.899755      3245.1762      8109.7345      5937.7248      1.2024012     -1.2024012    
+      1000   964.21897     -9412.4497      24.926456      24.926456      24.926456     -7644.82       -5151.3661     -8344.385       1.1908843     -1.1908843    
+Loop time of 22.2998 on 20 procs for 1000 steps with 1728 atoms
+
+Performance: 3.874 ns/day, 6.194 hours/ns, 44.843 timesteps/s, 77.489 katom-step/s
+99.7% CPU use with 20 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.0411     | 4.7454     | 5.7909     |  34.0 | 21.28
+Neigh   | 0.014489   | 0.017484   | 0.022231   |   1.9 |  0.08
+Comm    | 0.1939     | 1.2368     | 1.9393     |  66.5 |  5.55
+Output  | 0.00054344 | 0.00056061 | 0.00086343 |   0.0 |  0.00
+Modify  | 16.272     | 16.28      | 16.286     |   0.1 | 73.01
+Other   |            | 0.01926    |            |       |  0.09
+
+Nlocal:           86.4 ave         113 max          67 min
+Histogram: 4 3 1 3 0 3 1 1 3 1
+Nghost:        5641.65 ave        5713 max        5446 min
+Histogram: 4 0 0 0 0 0 0 1 7 8
+Neighs:        10519.6 ave       13753 max        8190 min
+Histogram: 4 3 0 4 0 3 1 1 3 1
+FullNghs:       111724 ave      146057 max       86634 min
+Histogram: 4 3 1 3 0 3 1 1 3 1
+
+Total # of neighbors = 2234476
+Ave neighs/atom = 1293.0995
+Neighbor list builds = 5
+Dangerous builds = 0

From b98b82fb09a755e65aec1d4d44ea8950a413b7a5 Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Tue, 2 Jul 2024 14:45:34 -0700
Subject: [PATCH 032/336] Create in.ctip

---
 examples/ctip/in.ctip | 43 +++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 43 insertions(+)
 create mode 100644 examples/ctip/in.ctip

diff --git a/examples/ctip/in.ctip b/examples/ctip/in.ctip
new file mode 100644
index 0000000000..e6d53933b4
--- /dev/null
+++ b/examples/ctip/in.ctip
@@ -0,0 +1,43 @@
+#CTIP potential for NiO
+#Contributing author: Gabriel Plummer (NASA)
+
+#Initialize
+units		metal
+atom_style	charge
+dimension	3
+boundary	p p p
+
+#Create Structure
+read_data	data.ctip
+
+#Define Charges
+group		type1 type 1
+compute		charge1 type1 property/atom q
+compute		q1 type1 reduce ave c_charge1
+group		type2 type 2
+compute		charge2 type2 property/atom q
+compute		q2 type2 reduce ave c_charge2
+
+#Define Potential
+pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
+pair_coeff	* * eam/fs NiO.eam.fs Ni O
+pair_coeff	* * coul/ctip NiO.ctip Ni O
+fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
+
+#Setup
+timestep	0.001
+thermo		100
+thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
+
+#Minimization
+fix		relax all box/relax iso 0
+minimize	1e-10 1e-10 100000 100000
+unfix		relax
+
+#Dynamics
+reset_timestep	0
+variable	T equal 1000
+variable	rnd equal round(random(0,999,${T}))
+velocity	all create ${T} ${rnd} mom yes rot yes
+fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
+run		1000

From ba675c080691ff321bba628cfefe8780c6a83338 Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Tue, 2 Jul 2024 14:46:20 -0700
Subject: [PATCH 033/336] Delete examples/NiO.ctip

---
 examples/NiO.ctip | 4 ----
 1 file changed, 4 deletions(-)
 delete mode 100644 examples/NiO.ctip

diff --git a/examples/NiO.ctip b/examples/NiO.ctip
deleted file mode 100644
index ea6d12d9a1..0000000000
--- a/examples/NiO.ctip
+++ /dev/null
@@ -1,4 +0,0 @@
-# CTIP potential parameters for Ni-O
-#     X (eV)       J (eV)       gamma (1/ang)       zeta (1/ang)       Z (e)       qmin       qmax       omega
-Ni  -5.840000    14.157390     0.549290            0.000000           0.000000    0.000000   2.000000    100.000
-O    0.000000    15.655862     1.428571            0.000000           0.000000   -2.000000   0.000000    100.000

From 567d4921211d87d77aea40066c94f2473e771e7a Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Tue, 2 Jul 2024 14:46:35 -0700
Subject: [PATCH 034/336] Delete examples/NiO.eam.fs

---
 examples/NiO.eam.fs | 18007 ------------------------------------------
 1 file changed, 18007 deletions(-)
 delete mode 100644 examples/NiO.eam.fs

diff --git a/examples/NiO.eam.fs b/examples/NiO.eam.fs
deleted file mode 100644
index a9df47cb0e..0000000000
--- a/examples/NiO.eam.fs
+++ /dev/null
@@ -1,18007 +0,0 @@
-Source: M.I. Mendelev, unpublished
-Contact information: mikhail.mendelev@gmail.com
-Monday, Apr 29, 2024  The potential was taken from v5_10_NiO_T=0 (in C:\SIMULATION.MD\NiO\BGB\v5)
-2  Ni  O  
-10000   2.00000000000000E-0002  10000   6.00000000000000E-0004   6.00000000000000E+0000
-28   5.86934000000000E+0001   3.46063211494988E+0000  fcc
-0  -1.41421356237310E-0001  -2.00000000000000E-0001  -2.44948974278318E-0001  -2.82842712474619E-0001  
--3.16227766016838E-0001  -3.46410161513775E-0001  -3.74165738677394E-0001  -4.00000000000000E-0001  -4.24264068711929E-0001  
--4.47213595499958E-0001  -4.69041575982343E-0001  -4.89897948556636E-0001  -5.09901951359279E-0001  -5.29150262212918E-0001  
--5.47722557505166E-0001  -5.65685424949238E-0001  -5.83095189484530E-0001  -6.00000000000000E-0001  -6.16441400296898E-0001  
--6.32455532033676E-0001  -6.48074069840786E-0001  -6.63324958071080E-0001  -6.78232998312527E-0001  -6.92820323027551E-0001  
--7.07106781186548E-0001  -7.21110255092798E-0001  -7.34846922834953E-0001  -7.48331477354788E-0001  -7.61577310586391E-0001  
--7.74596669241483E-0001  -7.87400787401181E-0001  -8.00000000000000E-0001  -8.12403840463596E-0001  -8.24621125123532E-0001  
--8.36660026534076E-0001  -8.48528137423857E-0001  -8.60232526704263E-0001  -8.71779788708135E-0001  -8.83176086632785E-0001  
--8.94427190999916E-0001  -9.05538513813742E-0001  -9.16515138991168E-0001  -9.27361849549570E-0001  -9.38083151964686E-0001  
--9.48683298050514E-0001  -9.59166304662544E-0001  -9.69535971483266E-0001  -9.79795897113271E-0001  -9.89949493661167E-0001  
--1.00000000000000E+0000  -1.00995049383621E+0000  -1.01980390271856E+0000  -1.02956301409870E+0000  -1.03923048454133E+0000  
--1.04880884817015E+0000  -1.05830052442584E+0000  -1.06770782520313E+0000  -1.07703296142690E+0000  -1.08627804912002E+0000  
--1.09544511501033E+0000  -1.10453610171873E+0000  -1.11355287256600E+0000  -1.12249721603218E+0000  -1.13137084989848E+0000  
--1.14017542509914E+0000  -1.14891252930761E+0000  -1.15758369027902E+0000  -1.16619037896906E+0000  -1.17473401244707E+0000  
--1.18321595661992E+0000  -1.19163752878130E+0000  -1.20000000000000E+0000  -1.20830459735946E+0000  -1.21655250605964E+0000  
--1.22474487139159E+0000  -1.23288280059380E+0000  -1.24096736459909E+0000  -1.24899959967968E+0000  -1.25698050899765E+0000  
--1.26491106406735E+0000  -1.27279220613579E+0000  -1.28062484748657E+0000  -1.28840987267251E+0000  -1.29614813968157E+0000  
--1.30384048104053E+0000  -1.31148770486040E+0000  -1.31909059582729E+0000  -1.32664991614216E+0000  -1.33416640641263E+0000  
--1.34164078649987E+0000  -1.34907375632320E+0000  -1.35646599662505E+0000  -1.36381816969859E+0000  -1.37113092008021E+0000  
--1.37840487520902E+0000  -1.38564064605510E+0000  -1.39283882771841E+0000  -1.40000000000000E+0000  -1.40712472794703E+0000  
--1.41421356237310E+0000  -1.42126704035519E+0000  -1.42828568570857E+0000  -1.43527000944073E+0000  -1.44222051018560E+0000  
--1.44913767461894E+0000  -1.45602197785610E+0000  -1.46287388383278E+0000  -1.46969384566991E+0000  -1.47648230602334E+0000  
--1.48323969741913E+0000  -1.48996644257513E+0000  -1.49666295470958E+0000  -1.50332963783729E+0000  -1.50996688705415E+0000  
--1.51657508881031E+0000  -1.52315462117278E+0000  -1.52970585407784E+0000  -1.53622914957372E+0000  -1.54272486205415E+0000  
--1.54919333848297E+0000  -1.55563491861040E+0000  -1.56204993518133E+0000  -1.56843871413581E+0000  -1.57480157480236E+0000  
--1.58113883008419E+0000  -1.58745078663875E+0000  -1.59373774505092E+0000  -1.60000000000000E+0000  -1.60623784042090E+0000  
--1.61245154965971E+0000  -1.61864140562386E+0000  -1.62480768092719E+0000  -1.63095064303001E+0000  -1.63707055437449E+0000  
--1.64316767251550E+0000  -1.64924225024706E+0000  -1.65529453572468E+0000  -1.66132477258361E+0000  -1.66733320005331E+0000  
--1.67332005306815E+0000  -1.67928556237467E+0000  -1.68522995463527E+0000  -1.69115345252878E+0000  -1.69705627484771E+0000  
--1.70293863659264E+0000  -1.70880074906351E+0000  -1.71464281994822E+0000  -1.72046505340853E+0000  -1.72626765016321E+0000  
--1.73205080756888E+0000  -1.73781471969828E+0000  -1.74355957741627E+0000  -1.74928556845359E+0000  -1.75499287747842E+0000  
--1.76068168616590E+0000  -1.76635217326557E+0000  -1.77200451466693E+0000  -1.77763888346312E+0000  -1.78325545001270E+0000  
--1.78885438199983E+0000  -1.79443584449264E+0000  -1.80000000000000E+0000  -1.80554700852678E+0000  -1.81107702762748E+0000  
--1.81659021245849E+0000  -1.82208671582886E+0000  -1.82756668824971E+0000  -1.83303027798234E+0000  -1.83847763108502E+0000  
--1.84390889145858E+0000  -1.84932420089069E+0000  -1.85472369909914E+0000  -1.86010752377383E+0000  -1.86547581061776E+0000  
--1.87082869338697E+0000  -1.87616630392937E+0000  -1.88148877222268E+0000  -1.88679622641132E+0000  -1.89208879284245E+0000  
--1.89736659610103E+0000  -1.90262975904404E+0000  -1.90787840283389E+0000  -1.91311264697090E+0000  -1.91833260932509E+0000  
--1.92353840616713E+0000  -1.92873015219859E+0000  -1.93390796058137E+0000  -1.93907194296653E+0000  -1.94422220952236E+0000  
--1.94935886896179E+0000  -1.95448202856921E+0000  -1.95959179422654E+0000  -1.96468827043885E+0000  -1.96977156035922E+0000  
--1.97484176581315E+0000  -1.97989898732233E+0000  -1.98494332412792E+0000  -1.98997487421324E+0000  -1.99499373432600E+0000  
--2.00000000000000E+0000  -2.00499376557634E+0000  -2.00997512422418E+0000  -2.01494416796099E+0000  -2.01990098767242E+0000  
--2.02484567313166E+0000  -2.02977831301844E+0000  -2.03469899493758E+0000  -2.03960780543711E+0000  -2.04450483002609E+0000  
--2.04939015319192E+0000  -2.05426385841741E+0000  -2.05912602819740E+0000  -2.06397674405503E+0000  -2.06881608655772E+0000  
--2.07364413533277E+0000  -2.07846096908265E+0000  -2.08326666559997E+0000  -2.08806130178211E+0000  -2.09284495364563E+0000  
--2.09761769634030E+0000  -2.10237960416286E+0000  -2.10713075057055E+0000  -2.11187120819429E+0000  -2.11660104885167E+0000  
--2.12132034355964E+0000  -2.12602916254693E+0000  -2.13072757526625E+0000  -2.13541565040626E+0000  -2.14009345590327E+0000  
--2.14476105895272E+0000  -2.14941852602047E+0000  -2.15406592285380E+0000  -2.15870331449229E+0000  -2.16333076527839E+0000  
--2.16794833886788E+0000  -2.17255609824004E+0000  -2.17715410570772E+0000  -2.18174242292714E+0000  -2.18632111090754E+0000  
--2.19089023002066E+0000  -2.19544984001001E+0000  -2.20000000000000E+0000  -2.20454076850486E+0000  -2.20907220343745E+0000  
--2.21359436211787E+0000  -2.21810730128188E+0000  -2.22261107708929E+0000  -2.22710574513201E+0000  -2.23159136044214E+0000  
--2.23606797749979E+0000  -2.24053565024081E+0000  -2.24499443206436E+0000  -2.24944437584040E+0000  -2.25388553391693E+0000  
--2.25831795812724E+0000  -2.26274169979695E+0000  -2.26715680975093E+0000  -2.27156333832011E+0000  -2.27596133534821E+0000  
--2.28035085019828E+0000  -2.28473193175917E+0000  -2.28910462845192E+0000  -2.29346898823594E+0000  -2.29782505861521E+0000  
--2.30217288664427E+0000  -2.30651251893416E+0000  -2.31084400165827E+0000  -2.31516738055805E+0000  -2.31948270094864E+0000  
--2.32379000772445E+0000  -2.32808934536456E+0000  -2.33238075793812E+0000  -2.33666428910958E+0000  -2.34093998214392E+0000  
--2.34520787991171E+0000  -2.34946802489415E+0000  -2.35372045918796E+0000  -2.35796522451032E+0000  -2.36220236220354E+0000  
--2.36643191323985E+0000  -2.37065391822594E+0000  -2.37486841740758E+0000  -2.37907545067406E+0000  -2.38327505756260E+0000  
--2.38746727726266E+0000  -2.39165214862028E+0000  -2.39582971014219E+0000  -2.40000000000000E+0000  -2.40416305603426E+0000  
--2.40831891575846E+0000  -2.41246761636296E+0000  -2.41660919471891E+0000  -2.42074368738204E+0000  -2.42487113059643E+0000  
--2.42899156029822E+0000  -2.43310501211929E+0000  -2.43721152139079E+0000  -2.44131112314674E+0000  -2.44540385212750E+0000  
--2.44948974278318E+0000  -2.45356882927706E+0000  -2.45764114548890E+0000  -2.46170672501823E+0000  -2.46576560118759E+0000  
--2.46981780704569E+0000  -2.47386337537060E+0000  -2.47790233867277E+0000  -2.48193472919817E+0000  -2.48596057893121E+0000  
--2.48997991959775E+0000  -2.49399278266799E+0000  -2.49799919935936E+0000  -2.50199920063936E+0000  -2.50599281722833E+0000  
--2.50998007960223E+0000  -2.51396101799531E+0000  -2.51793566240283E+0000  -2.52190404258370E+0000  -2.52586618806302E+0000  
--2.52982212813470E+0000  -2.53377189186399E+0000  -2.53771550808990E+0000  -2.54165300542777E+0000  -2.54558441227157E+0000  
--2.54950975679639E+0000  -2.55342906696074E+0000  -2.55734237050888E+0000  -2.56124969497314E+0000  -2.56515106767613E+0000  
--2.56904651573303E+0000  -2.57293606605372E+0000  -2.57681974534503E+0000  -2.58069758011279E+0000  -2.58456959666402E+0000  
--2.58843582110896E+0000  -2.59229627936314E+0000  -2.59615099714943E+0000  -2.60000000000000E+0000  -2.60384331325831E+0000  
--2.60768096208106E+0000  -2.61151297144012E+0000  -2.61533936612440E+0000  -2.61916017074176E+0000  -2.62297540972080E+0000  
--2.62678510731274E+0000  -2.63058928759318E+0000  -2.63438797446390E+0000  -2.63818119165458E+0000  -2.64196896272458E+0000  
--2.64575131106459E+0000  -2.64952825989835E+0000  -2.65329983228432E+0000  -2.65706605111728E+0000  -2.66082693913001E+0000  
--2.66458251889485E+0000  -2.66833281282527E+0000  -2.67207784317748E+0000  -2.67581763205193E+0000  -2.67955220139485E+0000  
--2.68328157299975E+0000  -2.68700576850888E+0000  -2.69072480941474E+0000  -2.69443871706150E+0000  -2.69814751264641E+0000  
--2.70185121722126E+0000  -2.70554985169374E+0000  -2.70924343682881E+0000  -2.71293199325011E+0000  -2.71661554144123E+0000  
--2.72029410174709E+0000  -2.72396769437525E+0000  -2.72763633939717E+0000  -2.73130005674953E+0000  -2.73495886623547E+0000  
--2.73861278752583E+0000  -2.74226184016042E+0000  -2.74590604354920E+0000  -2.74954541697350E+0000  -2.75317997958724E+0000  
--2.75680975041804E+0000  -2.76043474836845E+0000  -2.76405499221705E+0000  -2.76767050061961E+0000  -2.77128129211020E+0000  
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-8   1.59994000000000E+0001   0.00000000000000E+0000  
-0  -1.41421356240795E-0001  -2.00000000055762E-0001  -2.44948974560614E-0001  -2.82842713366816E-0001  
--3.16227768195053E-0001  -3.46410166030522E-0001  -3.74165747045224E-0001  -4.00000014275148E-0001  -4.24264091577956E-0001  
--4.47213630351394E-0001  -4.69041627008330E-0001  -4.89898020824573E-0001  -5.09902050898465E-0001  -5.29150396098194E-0001  
--5.47722733940560E-0001  -5.65685653351608E-0001  -5.83095480567208E-0001  -6.00000365856434E-0001  -6.16441854484296E-0001  
--6.32456089656651E-0001  -6.48074747634997E-0001  -6.63325774486877E-0001  -6.78233973598595E-0001  -6.92821479314552E-0001  
--7.07108142570764E-0001  -7.21111847719776E-0001  -7.34848774983150E-0001  -7.48333619519209E-0001  -7.61579775562236E-0001  
--7.74599492207794E-0001  -7.87404006004477E-0001  -8.00003654437928E-0001  -8.12407973568571E-0001  -8.24625782446381E-0001  
--8.36665256427680E-0001  -8.48533991126798E-0001  -8.60239058424464E-0001  -8.71787055706506E-0001  -8.83184149306864E-0001  
--8.94436112967514E-0001  -9.05548361996586E-0001  -9.16525983698546E-0001  -9.27373764561971E-0001  -9.38096214617446E-0001  
--9.48697589317460E-0001  -9.59181909239635E-0001  -9.69552977872239E-0001  -9.79814397705282E-0001  -9.89969584820437E-0001  
--1.00002178214746E+0000  -1.00997407153313E+0000  -1.01982938475021E+0000  -1.02959051355800E+0000  -1.03926011891247E+0000  
--1.04884073941224E+0000  -1.05833479905656E+0000  -1.06774461438238E+0000  -1.07707240104043E+0000  -1.08632027986307E+0000  
--1.09549028247130E+0000  -1.10458435646278E+0000  -1.11360437021874E+0000  -1.12255211736328E+0000  -1.13142932090533E+0000  
--1.14023763709049E+0000  -1.14897865898720E+0000  -1.15765391982927E+0000  -1.16626489613464E+0000  -1.17481301061860E+0000  
--1.18329963491759E+0000  -1.19172609213852E+0000  -1.20009365924706E+0000  -1.20840356930713E+0000  -1.21665701358287E+0000  
--1.22485514351309E+0000  -1.23299907256773E+0000  -1.24108987799470E+0000  -1.24912860246494E+0000  -1.25711625562290E+0000  
--1.26505381554892E+0000  -1.27294223013968E+0000  -1.28078241841208E+0000  -1.28857527173588E+0000  -1.29632165499962E+0000  
--1.30402240771430E+0000  -1.31167834505881E+0000  -1.31929025887078E+0000  -1.32685891858632E+0000  -1.33438507213186E+0000  
--1.34186944677101E+0000  -1.34931274990917E+0000  -1.35671566985851E+0000  -1.36407887656557E+0000  -1.37140302230378E+0000  
--1.37868874233289E+0000  -1.38593665552728E+0000  -1.39314736497488E+0000  -1.40032145854832E+0000  -1.40745950945000E+0000  
--1.41456207673239E+0000  -1.42162970579502E+0000  -1.42866292885930E+0000  -1.43566226542253E+0000  -1.44262822269210E+0000  
--1.44956129600089E+0000  -1.45646196920495E+0000  -1.46333071506438E+0000  -1.47016799560813E+0000  -1.47697426248375E+0000  
--1.48374995729258E+0000  -1.49049551191144E+0000  -1.49721134880117E+0000  -1.50389788130283E+0000  -1.51055551392219E+0000  
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--8.41607777761207E+0000  -8.34528918075502E+0000  -8.27438702223211E+0000  -8.20337119223488E+0000  -8.13224158089866E+0000  
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--1.71876732712786E-0005  -1.65087202042008E-0005  -1.58493971968455E-0005  -1.52093573927614E-0005  -1.45882556128899E-0005  
--1.39857483925113E-0005  -1.34014940184293E-0005  -1.28351525663506E-0005  -1.22863859384951E-0005  -1.17548579014102E-0005  
--1.12402341240079E-0005  -1.07421822158250E-0005  -1.02603717654843E-0005  -9.79447437939440E-0006  -9.34416372065344E-0006  
--8.90911554818411E-0006  -8.48900775607983E-0006  -8.08352041317798E-0006  -7.69233580285790E-0006  -7.31513846304943E-0006  
--6.95161522647966E-0006  -6.60145526113134E-0006  -6.26435011093515E-0006  -5.93999373667884E-0006  -5.62808255714973E-0006  
--5.32831549049867E-0006  -5.04039399583145E-0006  -4.76402211503225E-0006  -4.49890651480877E-0006  -4.24475652897502E-0006  
--4.00128420095389E-0006  -3.76820432651815E-0006  -3.54523449676026E-0006  -3.33209514129091E-0006  -3.12850957167504E-0006  
--2.93420402509545E-0006  -2.74890770825647E-0006  -2.57235284151470E-0006  -2.40427470325070E-0006  -2.24441167447461E-0006  
--2.09250528366616E-0006  -1.94830025185523E-0006  -1.81154453793633E-0006  -1.68198938422590E-0006  -1.55938936225354E-0006  
--1.44350241879713E-0006  -1.33408992215703E-0006  -1.23091670867008E-0006  -1.13375112946769E-0006  -1.04236509747405E-0006  
--9.56534134648857E-0007  -8.76037419474314E-0007  -8.00657834684140E-0007  -7.30182015240777E-0007  -6.64400396555944E-0007  
--6.03107262959551E-0007  -5.46100796414259E-0007  -4.93183125478851E-0007  -4.44160374520421E-0007  -3.98842713174288E-0007  
--3.57044406055724E-0007  -3.18583862720788E-0007  -2.83283687879558E-0007  -2.50970731860452E-0007  -2.21476141327784E-0007  
--1.94635410252816E-0007  -1.70288431138038E-0007  -1.48279546497252E-0007  -1.28457600590273E-0007  -1.10675991414366E-0007  
--9.47927229520273E-0008  -8.06704576767261E-0008  -6.81765693166000E-0008  -5.71831958771265E-0008  -4.75672929235964E-0008  
--3.92106871236529E-0008  -3.20001300511811E-0008  -2.58273522515486E-0008  -2.05891175696954E-0008  -1.61872777410827E-0008  
--1.25288272465865E-0008  -9.52595843199584E-0009  -7.09611689268826E-0009  -5.16205712437787E-0009  -3.65189844045067E-0009  
--2.49918115677392E-0009  -1.64292304458332E-0009  -1.02767605218207E-0009  -6.03583296195996E-0010  -3.26436323059740E-0010  
--1.57732641482804E-0010  -6.47335265849094E-0011  -2.05220964403180E-0011  -4.06166173606829E-0012  -2.54349268656885E-0013  
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--8.94014209873774E-0004  -8.83474043177996E-0004  -8.73015364073187E-0004  -8.62637940783311E-0004  -8.52341539649552E-0004  
--8.42125925139352E-0004  -8.31990859855927E-0004  -8.21936104547541E-0004  -8.11961418117109E-0004  -8.02066557631669E-0004  
--7.92251278332062E-0004  -7.82515333642765E-0004  -7.72858475181526E-0004  -7.63280452769424E-0004  -7.53781014440734E-0004  
--7.44359906453091E-0004  -7.35016873297548E-0004  -7.25751657708829E-0004  -7.16564000675738E-0004  -7.07453641451381E-0004  
--6.98420317563806E-0004  -6.89463764826449E-0004  -6.80583717348890E-0004  -6.71779907547480E-0004  -6.63052066156254E-0004  
--6.54399922237792E-0004  -6.45823203194173E-0004  -6.37321634778141E-0004  -6.28894941104144E-0004  -6.20542844659744E-0004  
--6.12265066316776E-0004  -6.04061325342864E-0004  -5.95931339412947E-0004  -5.87874824620791E-0004  -5.79891495490763E-0004  
--5.71981064989498E-0004  -5.64143244537893E-0004  -5.56377744022899E-0004  -5.48684271809640E-0004  -5.41062534753556E-0004  
--5.33512238212531E-0004  -5.26033086059286E-0004  -5.18624780693667E-0004  -5.11287023055257E-0004  -5.04019512635799E-0004  
--4.96821947491931E-0004  -4.89694024257962E-0004  -4.82635438158630E-0004  -4.75645883022119E-0004  -4.68725051293008E-0004  
--4.61872634045403E-0004  -4.55088320996216E-0004  -4.48371800518322E-0004  -4.41722759654076E-0004  -4.35140884128700E-0004  
--4.28625858363933E-0004  -4.22177365491632E-0004  -4.15795087367549E-0004  -4.09478704585251E-0004  -4.03227896489939E-0004  
--3.97042341192607E-0004  -3.90921715584084E-0004  -3.84865695349346E-0004  -3.78873954981764E-0004  -3.72946167797548E-0004  
--3.67082005950320E-0004  -3.61281140445605E-0004  -3.55543241155642E-0004  -3.49867976834107E-0004  -3.44255015131075E-0004  
--3.38704022607947E-0004  -3.33214664752594E-0004  -3.27786605994521E-0004  -3.22419509720128E-0004  -3.17113038288141E-0004  
--3.11866853045024E-0004  -3.06680614340652E-0004  -3.01553981543854E-0004  -2.96486613058308E-0004  -2.91478166338357E-0004  
--2.86528297904964E-0004  -2.81636663361831E-0004  -2.76802917411508E-0004  -2.72026713871746E-0004  -2.67307705691772E-0004  
--2.62645544968811E-0004  -2.58039882964669E-0004  -2.53490370122357E-0004  -2.48996656082917E-0004  -2.44558389702235E-0004  
--2.40175219068096E-0004  -2.35846791517177E-0004  -2.31572753652271E-0004  -2.27352751359580E-0004  -2.23186429826059E-0004  
--2.19073433556952E-0004  -2.15013406393324E-0004  -2.11005991529834E-0004  -2.07050831532449E-0004  -2.03147568356393E-0004  
--1.99295843364162E-0004  -1.95495297343594E-0004  -1.91745570526133E-0004  -1.88046302605109E-0004  -1.84397132754173E-0004  
--1.80797699645873E-0004  -1.77247641470216E-0004  -1.73746595953480E-0004  -1.70294200377013E-0004  -1.66890091596236E-0004  
--1.63533906059669E-0004  -1.60225279828113E-0004  -1.56963848593966E-0004  -1.53749247700539E-0004  -1.50581112161620E-0004  
--1.47459076681023E-0004  -1.44382775672348E-0004  -1.41351843278756E-0004  -1.38365913392936E-0004  -1.35424619677130E-0004  
--1.32527595583269E-0004  -1.29674474373261E-0004  -1.26864889139324E-0004  -1.24098472824522E-0004  -1.21374858243275E-0004  
--1.18693678102140E-0004  -1.16054565020583E-0004  -1.13457151551903E-0004  -1.10901070204293E-0004  -1.08385953461953E-0004  
--1.05911433806402E-0004  -1.03477143737800E-0004  -1.01082715796463E-0004  -9.87277825844709E-0005  -9.64119767873557E-0005  
--9.41349311959605E-0005  -9.18962787283491E-0005  -8.96956524519042E-0005  -8.75326856054555E-0005  -8.54070116215904E-0005  
--8.33182641490614E-0005  -8.12660770752821E-0005  -7.92500845489856E-0005  -7.72699210029464E-0005  -7.53252211768827E-0005  
--7.34156201404005E-0005  -7.15407533161142E-0005  -6.97002565028689E-0005  -6.78937658990557E-0005  -6.61209181260857E-0005  
--6.43813502519421E-0005  -6.26746998148748E-0005  -6.10006048472254E-0005  -5.93587038993212E-0005  -5.77486360635514E-0005  
--5.61700409985103E-0005  -5.46225589533016E-0005  -5.31058307919281E-0005  -5.16194980178219E-0005  -5.01632027985068E-0005  
--4.87365879903370E-0005  -4.73392971634123E-0005  -4.59709746265695E-0005  -4.46312654525313E-0005  -4.33198155031465E-0005  
--4.20362714547713E-0005  -4.07802808237824E-0005  -3.95514919921746E-0005  -3.83495542333299E-0005  -3.71741177378704E-0005  
--3.60248336396660E-0005  -3.49013540419386E-0005  -3.38033320435161E-0005  -3.27304217651942E-0005  -3.16822783762241E-0005  
--3.06585581209406E-0005  -2.96589183454917E-0005  -2.86830175247256E-0005  -2.77305152891668E-0005  -2.68010724521483E-0005  
--2.58943510370631E-0005  -2.50100143047303E-0005  -2.41477267809093E-0005  -2.33071542839189E-0005  -2.24879639524120E-0005  
--2.16898242732461E-0005  -2.09124051095086E-0005  -2.01553777286636E-0005  -1.94184148308184E-0005  -1.87011905771355E-0005  
--1.80033806183569E-0005  -1.73246621234800E-0005  -1.66647138085382E-0005  -1.60232159655331E-0005  -1.53998504914916E-0005  
--1.47943009176466E-0005  -1.42062524387631E-0005  -1.36353919425823E-0005  -1.30814080394065E-0005  -1.25439910918199E-0005  
--1.20228332445262E-0005  -1.15176284543397E-0005  -1.10280725202930E-0005  -1.05538631138909E-0005  -1.00946998094886E-0005  
--9.65028411480946E-0006  -9.22031950160130E-0006  -8.80451143641422E-0006  -8.40256741153004E-0006  -8.01419697601397E-0006  
--7.63911176691245E-0006  -7.27702554057841E-0006  -6.92765420413830E-0006  -6.59071584709819E-0006  -6.26593077307678E-0006  
--5.95302153168849E-0006  -5.65171295055389E-0006  -5.36173216745623E-0006  -5.08280866262895E-0006  -4.81467429118855E-0006  
--4.55706331570193E-0006  -4.30971243889328E-0006  -4.07236083649430E-0006  -3.84475019022833E-0006  -3.62662472094218E-0006  
--3.41773122186976E-0006  -3.21781909204354E-0006  -3.02664036984504E-0006  -2.84394976669434E-0006  -2.66950470088558E-0006  
--2.50306533155992E-0006  -2.34439459282625E-0006  -2.19325822801840E-0006  -2.04942482410029E-0006  -1.91266584621306E-0006  
--1.78275567236391E-0006  -1.65947162826210E-0006  -1.54259402229582E-0006  -1.43190618065749E-0006  -1.32719448260959E-0006  
--1.22824839589923E-0006  -1.13486051231716E-0006  -1.04682658340150E-0006  -9.63945556289680E-0007  -8.86019609714866E-0007  
--8.12854190150425E-0007  -7.44258048101935E-0007  -6.80043274544518E-0007  -6.20025337510592E-0007  -5.64023118823576E-0007  
--5.11858950981593E-0007  -4.63358654188590E-0007  -4.18351573535312E-0007  -3.76670616329875E-0007  -3.38152289576738E-0007  
--3.02636737607313E-0007  -2.69967779859621E-0007  -2.39992948809546E-0007  -2.12563528052317E-0007  -1.87534590535762E-0007  
--1.64765036945311E-0007  -1.44117634240240E-0007  -1.25459054343093E-0007  -1.08659912981006E-0007  -9.35948086804605E-0008  
--8.01423619148844E-0008  -6.81852544061900E-0008  -5.76102685799870E-0008  -4.83083271750730E-0008  -4.01745330076295E-0008  
--3.31082088900869E-0008  -2.70129377054748E-0008  -2.17966026369962E-0008  -1.73714275538244E-0008  -1.36540175528632E-0008  
--1.05653996571230E-0008  -8.03106367100235E-0009  -5.98100319269061E-0009  -4.34975678418035E-0009  -3.07644929905615E-0009  
--2.10483336853931E-0009  -1.38333104602933E-0009  -8.65075610492376E-0010  -5.07953529054913E-0010  -2.74646579101873E-0010  
--1.32674130240594E-0010  -5.44355864411942E-0011  -1.72529887058833E-0011  -3.41377859003418E-0012  -2.13722913866950E-0013  

From a170ecc202d1d2dcd163b5e216497f308041e8c6 Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Tue, 2 Jul 2024 14:46:49 -0700
Subject: [PATCH 035/336] Delete examples/data.ctip

---
 examples/data.ctip | 1745 --------------------------------------------
 1 file changed, 1745 deletions(-)
 delete mode 100644 examples/data.ctip

diff --git a/examples/data.ctip b/examples/data.ctip
deleted file mode 100644
index 06a96e588d..0000000000
--- a/examples/data.ctip
+++ /dev/null
@@ -1,1745 +0,0 @@
-LAMMPS data file
-
-1728 atoms
-
-2 atom types
-
-0.0   24.71947842 xlo xhi
-0.0   24.71947842 ylo yhi
-0.0   24.71947842 zlo zhi
-
-Masses
-
-1   58.69340000
-2   15.99940000
-
-Atoms # charge
-
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-5 1    1.04034270    0.00000000    0.00000000    4.11991307
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-1711 2   -1.04034270   20.59956535   20.59956535   14.41969575
-1712 2   -1.04034270   22.65952189   22.65952189   14.41969575
-1713 2   -1.04034270    6.17986961    8.23982614   20.59956535
-1714 2   -1.04034270    4.11991307   10.29978268   20.59956535
-1715 2   -1.04034270    4.11991307    8.23982614   22.65952189
-1716 2   -1.04034270    6.17986961   10.29978268   22.65952189
-1717 2   -1.04034270   22.65952189   20.59956535   16.47965228
-1718 2   -1.04034270   20.59956535   22.65952189   16.47965228
-1719 2   -1.04034270   20.59956535   20.59956535   18.53960882
-1720 2   -1.04034270   22.65952189   22.65952189   18.53960882
-1721 2   -1.04034270   10.29978268   20.59956535   20.59956535
-1722 2   -1.04034270    8.23982614   22.65952189   20.59956535
-1723 2   -1.04034270    8.23982614   20.59956535   22.65952189
-1724 2   -1.04034270   10.29978268   22.65952189   22.65952189
-1725 2   -1.04034270   22.65952189   20.59956535   20.59956535
-1726 2   -1.04034270   20.59956535   22.65952189   20.59956535
-1727 2   -1.04034270   20.59956535   20.59956535   22.65952189
-1728 2   -1.04034270   22.65952189   22.65952189   22.65952189

From b6a007b76906caf4c7e7be4c29d68925ce436c81 Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Tue, 2 Jul 2024 14:47:01 -0700
Subject: [PATCH 036/336] Delete examples/in.ctip

---
 examples/in.ctip | 43 -------------------------------------------
 1 file changed, 43 deletions(-)
 delete mode 100644 examples/in.ctip

diff --git a/examples/in.ctip b/examples/in.ctip
deleted file mode 100644
index b49838b4b8..0000000000
--- a/examples/in.ctip
+++ /dev/null
@@ -1,43 +0,0 @@
-#CTIP potential for NiO
-#Contributing author: Gabriel Plummer (NASA)
-
-#Initialize
-units		metal
-atom_style	charge
-dimension	3
-boundary	p p p
-
-#Create Structure
-read_data	data.ctip
-
-#Define Charges
-group		type1 type 1
-compute		charge1 type1 property/atom q
-compute		q1 type1 reduce ave c_charge1
-group		type2 type 2
-compute		charge2 type2 property/atom q
-compute		q2 type2 reduce ave c_charge2
-
-#Define Potential
-pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
-pair_coeff	* * eam/fs NiO.eam.fs Ni O
-pair_coeff	* * coul/ctip NiO.ctip Ni O
-fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
-
-#Setup
-timestep	0.001
-thermo		100
-thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
-
-#Minimization
-fix		relax all box/relax iso 0
-minimize	1e-10 1e-10 100000 100000
-unfix		relax
-
-#Dynamics
-reset_timestep	0
-variable	T equal 1000
-variable	rnd equal round(random(0,999,${T}))
-velocity	all create ${T} ${rnd} mom yes rot yes
-fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
-run		1000

From 44ff2698c55f26592047b36b09a47f6514b5862c Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Tue, 2 Jul 2024 14:47:12 -0700
Subject: [PATCH 037/336] Delete examples/log.ctip

---
 examples/log.ctip | 162 ----------------------------------------------
 1 file changed, 162 deletions(-)
 delete mode 100644 examples/log.ctip

diff --git a/examples/log.ctip b/examples/log.ctip
deleted file mode 100644
index 44db9a624e..0000000000
--- a/examples/log.ctip
+++ /dev/null
@@ -1,162 +0,0 @@
-LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-185-ge2e17b1326)
-#CTIP potential for NiO
-#Contributing author: Gabriel Plummer (NASA)
-
-#Initialize
-units		metal
-atom_style	charge
-dimension	3
-boundary	p p p
-
-#Create Structure
-read_data	data.ctip
-Reading data file ...
-  orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478)
-  5 by 2 by 2 MPI processor grid
-  reading atoms ...
-  1728 atoms
-  read_data CPU = 0.411 seconds
-
-#Define Charges
-group		type1 type 1
-864 atoms in group type1
-compute		charge1 type1 property/atom q
-compute		q1 type1 reduce ave c_charge1
-group		type2 type 2
-864 atoms in group type2
-compute		charge2 type2 property/atom q
-compute		q2 type2 reduce ave c_charge2
-
-#Define Potential
-pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
-pair_coeff	* * eam/fs NiO.eam.fs Ni O
-pair_coeff	* * coul/ctip NiO.ctip Ni O
-fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
-
-#Setup
-timestep	0.001
-thermo		100
-thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
-
-#Minimization
-fix		relax all box/relax iso 0
-minimize	1e-10 1e-10 100000 100000
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7, bins = 4 4 4
-  3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair eam/fs, perpetual, trim from (2)
-      attributes: half, newton on, cut 8
-      pair build: trim
-      stencil: none
-      bin: none
-  (2) pair coul/ctip, perpetual, half/full from (3)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (3) fix qeq/ctip, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
- (../min.cpp:219)
-Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.44 | 11.08 Mbytes
-   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
-         0   0             -9633.183       24.719478      24.719478      24.719478     -1482.4422     -1482.4422     -1482.4422      1.2374584     -1.2374584    
-         6   0             -9633.1929      24.70758       24.70758       24.70758       0.0058029496   0.0058029495   0.0058029496   1.2410596     -1.2410596    
-Loop time of 0.141029 on 20 procs for 6 steps with 1728 atoms
-
-99.0% CPU use with 20 MPI tasks x no OpenMP threads
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-     -9633.18301863317  -9633.19294375406  -9633.19294375059
-  Force two-norm initial, final = 41.928235 0.00016400809
-  Force max component initial, final = 41.928235 0.00016396812
-  Final line search alpha, max atom move = 0.0069092778 1.1329013e-06
-  Iterations, force evaluations = 6 8
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.035558   | 0.041786   | 0.051032   |   3.7 | 29.63
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00095936 | 0.010188   | 0.0164     |   7.4 |  7.22
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0.087686   | 0.087716   | 0.087736   |   0.0 | 62.20
-Other   |            | 0.001339   |            |       |  0.95
-
-Nlocal:           86.4 ave         108 max          72 min
-Histogram: 12 0 0 0 0 0 0 0 0 8
-Nghost:         5617.4 ave        5704 max        5307 min
-Histogram: 4 0 0 0 0 0 0 0 0 16
-Neighs:          10800 ave       13500 max        9000 min
-Histogram: 12 0 0 0 0 0 0 0 0 8
-FullNghs:       117158 ave      146448 max       97632 min
-Histogram: 12 0 0 0 0 0 0 0 0 8
-
-Total # of neighbors = 2343168
-Ave neighs/atom = 1356
-Neighbor list builds = 0
-Dangerous builds = 0
-unfix		relax
-
-#Dynamics
-reset_timestep	0
-variable	T equal 1000
-variable	rnd equal round(random(0,999,${T}))
-variable	rnd equal round(random(0,999,1000))
-velocity	all create ${T} ${rnd} mom yes rot yes
-velocity	all create 1000 ${rnd} mom yes rot yes
-velocity	all create 1000 233 mom yes rot yes
-fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
-fix		npt all npt temp 1000 ${T} 0.1 iso 0 0 1
-fix		npt all npt temp 1000 1000 0.1 iso 0 0 1
-run		1000
-Per MPI rank memory allocation (min/avg/max) = 9.149 | 9.566 | 10.2 Mbytes
-   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
-         0   1000          -9633.1929      24.70758       24.70758       24.70758       15934.845      15754.643      15735.458      1.2410596     -1.2410596    
-       100   600.77735     -9528.0587      24.816528      24.816528      24.816528     -16706.896     -15440.795     -17748.438      1.2181931     -1.2181931    
-       200   578.84855     -9490.9798      24.812601      24.812601      24.812601     -5870.3683     -4842.0362     -6712.6896      1.2254406     -1.2254406    
-       300   694.79571     -9478.5506      24.764327      24.764327      24.764327      14631.481      13819.893      13758.612      1.2372043     -1.2372043    
-       400   803.94245     -9462.254       24.866657      24.866657      24.866657     -4649.2497     -6021.9034     -7748.6267      1.2086116     -1.2086116    
-       500   893.70588     -9441.0062      24.891745      24.891745      24.891745     -5778.8391     -8212.3527     -4181.1625      1.2001221     -1.2001221    
-       600   947.22119     -9416.7533      24.863639      24.863639      24.863639      11263.656      12950.02       11329.777      1.2115052     -1.2115052    
-       700   1040.4867     -9409.838       24.933876      24.933876      24.933876     -6572.1906     -8531.0436     -3289.5795      1.1902748     -1.1902748    
-       800   1037.9461     -9398.4839      24.935134      24.935134      24.935134     -4681.5289     -2573.9057     -7152.37        1.1880294     -1.1880294    
-       900   1049.4492     -9411.1233      24.899755      24.899755      24.899755      3245.1762      8109.7345      5937.7248      1.2024012     -1.2024012    
-      1000   964.21897     -9412.4497      24.926456      24.926456      24.926456     -7644.82       -5151.3661     -8344.385       1.1908843     -1.1908843    
-Loop time of 22.2998 on 20 procs for 1000 steps with 1728 atoms
-
-Performance: 3.874 ns/day, 6.194 hours/ns, 44.843 timesteps/s, 77.489 katom-step/s
-99.7% CPU use with 20 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.0411     | 4.7454     | 5.7909     |  34.0 | 21.28
-Neigh   | 0.014489   | 0.017484   | 0.022231   |   1.9 |  0.08
-Comm    | 0.1939     | 1.2368     | 1.9393     |  66.5 |  5.55
-Output  | 0.00054344 | 0.00056061 | 0.00086343 |   0.0 |  0.00
-Modify  | 16.272     | 16.28      | 16.286     |   0.1 | 73.01
-Other   |            | 0.01926    |            |       |  0.09
-
-Nlocal:           86.4 ave         113 max          67 min
-Histogram: 4 3 1 3 0 3 1 1 3 1
-Nghost:        5641.65 ave        5713 max        5446 min
-Histogram: 4 0 0 0 0 0 0 1 7 8
-Neighs:        10519.6 ave       13753 max        8190 min
-Histogram: 4 3 0 4 0 3 1 1 3 1
-FullNghs:       111724 ave      146057 max       86634 min
-Histogram: 4 3 1 3 0 3 1 1 3 1
-
-Total # of neighbors = 2234476
-Ave neighs/atom = 1293.0995
-Neighbor list builds = 5
-Dangerous builds = 0

From 2b84cd0524d91e499e79cac1176b98cdcc516efe Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Tue, 2 Jul 2024 14:47:48 -0700
Subject: [PATCH 038/336] Add files via upload

---
 examples/ctip/NiO.ctip   |     4 +
 examples/ctip/NiO.eam.fs | 18007 +++++++++++++++++++++++++++++++++++++
 examples/ctip/data.ctip  |  1745 ++++
 examples/ctip/log.ctip   |   162 +
 4 files changed, 19918 insertions(+)
 create mode 100644 examples/ctip/NiO.ctip
 create mode 100644 examples/ctip/NiO.eam.fs
 create mode 100644 examples/ctip/data.ctip
 create mode 100644 examples/ctip/log.ctip

diff --git a/examples/ctip/NiO.ctip b/examples/ctip/NiO.ctip
new file mode 100644
index 0000000000..ea6d12d9a1
--- /dev/null
+++ b/examples/ctip/NiO.ctip
@@ -0,0 +1,4 @@
+# CTIP potential parameters for Ni-O
+#     X (eV)       J (eV)       gamma (1/ang)       zeta (1/ang)       Z (e)       qmin       qmax       omega
+Ni  -5.840000    14.157390     0.549290            0.000000           0.000000    0.000000   2.000000    100.000
+O    0.000000    15.655862     1.428571            0.000000           0.000000   -2.000000   0.000000    100.000
diff --git a/examples/ctip/NiO.eam.fs b/examples/ctip/NiO.eam.fs
new file mode 100644
index 0000000000..a9df47cb0e
--- /dev/null
+++ b/examples/ctip/NiO.eam.fs
@@ -0,0 +1,18007 @@
+Source: M.I. Mendelev, unpublished
+Contact information: mikhail.mendelev@gmail.com
+Monday, Apr 29, 2024  The potential was taken from v5_10_NiO_T=0 (in C:\SIMULATION.MD\NiO\BGB\v5)
+2  Ni  O  
+10000   2.00000000000000E-0002  10000   6.00000000000000E-0004   6.00000000000000E+0000
+28   5.86934000000000E+0001   3.46063211494988E+0000  fcc
+0  -1.41421356237310E-0001  -2.00000000000000E-0001  -2.44948974278318E-0001  -2.82842712474619E-0001  
+-3.16227766016838E-0001  -3.46410161513775E-0001  -3.74165738677394E-0001  -4.00000000000000E-0001  -4.24264068711929E-0001  
+-4.47213595499958E-0001  -4.69041575982343E-0001  -4.89897948556636E-0001  -5.09901951359279E-0001  -5.29150262212918E-0001  
+-5.47722557505166E-0001  -5.65685424949238E-0001  -5.83095189484530E-0001  -6.00000000000000E-0001  -6.16441400296898E-0001  
+-6.32455532033676E-0001  -6.48074069840786E-0001  -6.63324958071080E-0001  -6.78232998312527E-0001  -6.92820323027551E-0001  
+-7.07106781186548E-0001  -7.21110255092798E-0001  -7.34846922834953E-0001  -7.48331477354788E-0001  -7.61577310586391E-0001  
+-7.74596669241483E-0001  -7.87400787401181E-0001  -8.00000000000000E-0001  -8.12403840463596E-0001  -8.24621125123532E-0001  
+-8.36660026534076E-0001  -8.48528137423857E-0001  -8.60232526704263E-0001  -8.71779788708135E-0001  -8.83176086632785E-0001  
+-8.94427190999916E-0001  -9.05538513813742E-0001  -9.16515138991168E-0001  -9.27361849549570E-0001  -9.38083151964686E-0001  
+-9.48683298050514E-0001  -9.59166304662544E-0001  -9.69535971483266E-0001  -9.79795897113271E-0001  -9.89949493661167E-0001  
+-1.00000000000000E+0000  -1.00995049383621E+0000  -1.01980390271856E+0000  -1.02956301409870E+0000  -1.03923048454133E+0000  
+-1.04880884817015E+0000  -1.05830052442584E+0000  -1.06770782520313E+0000  -1.07703296142690E+0000  -1.08627804912002E+0000  
+-1.09544511501033E+0000  -1.10453610171873E+0000  -1.11355287256600E+0000  -1.12249721603218E+0000  -1.13137084989848E+0000  
+-1.14017542509914E+0000  -1.14891252930761E+0000  -1.15758369027902E+0000  -1.16619037896906E+0000  -1.17473401244707E+0000  
+-1.18321595661992E+0000  -1.19163752878130E+0000  -1.20000000000000E+0000  -1.20830459735946E+0000  -1.21655250605964E+0000  
+-1.22474487139159E+0000  -1.23288280059380E+0000  -1.24096736459909E+0000  -1.24899959967968E+0000  -1.25698050899765E+0000  
+-1.26491106406735E+0000  -1.27279220613579E+0000  -1.28062484748657E+0000  -1.28840987267251E+0000  -1.29614813968157E+0000  
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+-1.37840487520902E+0000  -1.38564064605510E+0000  -1.39283882771841E+0000  -1.40000000000000E+0000  -1.40712472794703E+0000  
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+-1.44913767461894E+0000  -1.45602197785610E+0000  -1.46287388383278E+0000  -1.46969384566991E+0000  -1.47648230602334E+0000  
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+-1.51657508881031E+0000  -1.52315462117278E+0000  -1.52970585407784E+0000  -1.53622914957372E+0000  -1.54272486205415E+0000  
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+-1.97484176581315E+0000  -1.97989898732233E+0000  -1.98494332412792E+0000  -1.98997487421324E+0000  -1.99499373432600E+0000  
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diff --git a/examples/ctip/data.ctip b/examples/ctip/data.ctip
new file mode 100644
index 0000000000..06a96e588d
--- /dev/null
+++ b/examples/ctip/data.ctip
@@ -0,0 +1,1745 @@
+LAMMPS data file
+
+1728 atoms
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+2 atom types
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+0.0   24.71947842 xlo xhi
+0.0   24.71947842 ylo yhi
+0.0   24.71947842 zlo zhi
+
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+1661 2   -1.04034270   22.65952189   16.47965228   12.35973921
+1662 2   -1.04034270   20.59956535   18.53960882   12.35973921
+1663 2   -1.04034270   20.59956535   16.47965228   14.41969575
+1664 2   -1.04034270   22.65952189   18.53960882   14.41969575
+1665 2   -1.04034270    2.05995654    4.11991307    0.00000000
+1666 2   -1.04034270    0.00000000    6.17986961    0.00000000
+1667 2   -1.04034270    0.00000000    4.11991307    2.05995654
+1668 2   -1.04034270    2.05995654    6.17986961    2.05995654
+1669 2   -1.04034270   22.65952189   16.47965228   16.47965228
+1670 2   -1.04034270   20.59956535   18.53960882   16.47965228
+1671 2   -1.04034270   20.59956535   16.47965228   18.53960882
+1672 2   -1.04034270   22.65952189   18.53960882   18.53960882
+1673 2   -1.04034270   10.29978268   20.59956535    8.23982614
+1674 2   -1.04034270    8.23982614   22.65952189    8.23982614
+1675 2   -1.04034270    8.23982614   20.59956535   10.29978268
+1676 2   -1.04034270   10.29978268   22.65952189   10.29978268
+1677 2   -1.04034270   22.65952189   16.47965228   20.59956535
+1678 2   -1.04034270   20.59956535   18.53960882   20.59956535
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+1680 2   -1.04034270   22.65952189   18.53960882   22.65952189
+1681 2   -1.04034270    6.17986961    8.23982614   16.47965228
+1682 2   -1.04034270    4.11991307   10.29978268   16.47965228
+1683 2   -1.04034270    4.11991307    8.23982614   18.53960882
+1684 2   -1.04034270    6.17986961   10.29978268   18.53960882
+1685 2   -1.04034270   22.65952189   20.59956535    0.00000000
+1686 2   -1.04034270   20.59956535   22.65952189    0.00000000
+1687 2   -1.04034270   20.59956535   20.59956535    2.05995654
+1688 2   -1.04034270   22.65952189   22.65952189    2.05995654
+1689 2   -1.04034270   10.29978268   20.59956535   12.35973921
+1690 2   -1.04034270    8.23982614   22.65952189   12.35973921
+1691 2   -1.04034270    8.23982614   20.59956535   14.41969575
+1692 2   -1.04034270   10.29978268   22.65952189   14.41969575
+1693 2   -1.04034270   22.65952189   20.59956535    4.11991307
+1694 2   -1.04034270   20.59956535   22.65952189    4.11991307
+1695 2   -1.04034270   20.59956535   20.59956535    6.17986961
+1696 2   -1.04034270   22.65952189   22.65952189    6.17986961
+1697 2   -1.04034270    2.05995654   16.47965228    8.23982614
+1698 2   -1.04034270    0.00000000   18.53960882    8.23982614
+1699 2   -1.04034270    0.00000000   16.47965228   10.29978268
+1700 2   -1.04034270    2.05995654   18.53960882   10.29978268
+1701 2   -1.04034270   22.65952189   20.59956535    8.23982614
+1702 2   -1.04034270   20.59956535   22.65952189    8.23982614
+1703 2   -1.04034270   20.59956535   20.59956535   10.29978268
+1704 2   -1.04034270   22.65952189   22.65952189   10.29978268
+1705 2   -1.04034270   10.29978268   20.59956535   16.47965228
+1706 2   -1.04034270    8.23982614   22.65952189   16.47965228
+1707 2   -1.04034270    8.23982614   20.59956535   18.53960882
+1708 2   -1.04034270   10.29978268   22.65952189   18.53960882
+1709 2   -1.04034270   22.65952189   20.59956535   12.35973921
+1710 2   -1.04034270   20.59956535   22.65952189   12.35973921
+1711 2   -1.04034270   20.59956535   20.59956535   14.41969575
+1712 2   -1.04034270   22.65952189   22.65952189   14.41969575
+1713 2   -1.04034270    6.17986961    8.23982614   20.59956535
+1714 2   -1.04034270    4.11991307   10.29978268   20.59956535
+1715 2   -1.04034270    4.11991307    8.23982614   22.65952189
+1716 2   -1.04034270    6.17986961   10.29978268   22.65952189
+1717 2   -1.04034270   22.65952189   20.59956535   16.47965228
+1718 2   -1.04034270   20.59956535   22.65952189   16.47965228
+1719 2   -1.04034270   20.59956535   20.59956535   18.53960882
+1720 2   -1.04034270   22.65952189   22.65952189   18.53960882
+1721 2   -1.04034270   10.29978268   20.59956535   20.59956535
+1722 2   -1.04034270    8.23982614   22.65952189   20.59956535
+1723 2   -1.04034270    8.23982614   20.59956535   22.65952189
+1724 2   -1.04034270   10.29978268   22.65952189   22.65952189
+1725 2   -1.04034270   22.65952189   20.59956535   20.59956535
+1726 2   -1.04034270   20.59956535   22.65952189   20.59956535
+1727 2   -1.04034270   20.59956535   20.59956535   22.65952189
+1728 2   -1.04034270   22.65952189   22.65952189   22.65952189
diff --git a/examples/ctip/log.ctip b/examples/ctip/log.ctip
new file mode 100644
index 0000000000..44db9a624e
--- /dev/null
+++ b/examples/ctip/log.ctip
@@ -0,0 +1,162 @@
+LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-185-ge2e17b1326)
+#CTIP potential for NiO
+#Contributing author: Gabriel Plummer (NASA)
+
+#Initialize
+units		metal
+atom_style	charge
+dimension	3
+boundary	p p p
+
+#Create Structure
+read_data	data.ctip
+Reading data file ...
+  orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478)
+  5 by 2 by 2 MPI processor grid
+  reading atoms ...
+  1728 atoms
+  read_data CPU = 0.411 seconds
+
+#Define Charges
+group		type1 type 1
+864 atoms in group type1
+compute		charge1 type1 property/atom q
+compute		q1 type1 reduce ave c_charge1
+group		type2 type 2
+864 atoms in group type2
+compute		charge2 type2 property/atom q
+compute		q2 type2 reduce ave c_charge2
+
+#Define Potential
+pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
+pair_coeff	* * eam/fs NiO.eam.fs Ni O
+pair_coeff	* * coul/ctip NiO.ctip Ni O
+fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
+
+#Setup
+timestep	0.001
+thermo		100
+thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
+
+#Minimization
+fix		relax all box/relax iso 0
+minimize	1e-10 1e-10 100000 100000
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair eam/fs, perpetual, trim from (2)
+      attributes: half, newton on, cut 8
+      pair build: trim
+      stencil: none
+      bin: none
+  (2) pair coul/ctip, perpetual, half/full from (3)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (3) fix qeq/ctip, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
+ (../min.cpp:219)
+Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.44 | 11.08 Mbytes
+   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
+         0   0             -9633.183       24.719478      24.719478      24.719478     -1482.4422     -1482.4422     -1482.4422      1.2374584     -1.2374584    
+         6   0             -9633.1929      24.70758       24.70758       24.70758       0.0058029496   0.0058029495   0.0058029496   1.2410596     -1.2410596    
+Loop time of 0.141029 on 20 procs for 6 steps with 1728 atoms
+
+99.0% CPU use with 20 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+     -9633.18301863317  -9633.19294375406  -9633.19294375059
+  Force two-norm initial, final = 41.928235 0.00016400809
+  Force max component initial, final = 41.928235 0.00016396812
+  Final line search alpha, max atom move = 0.0069092778 1.1329013e-06
+  Iterations, force evaluations = 6 8
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.035558   | 0.041786   | 0.051032   |   3.7 | 29.63
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00095936 | 0.010188   | 0.0164     |   7.4 |  7.22
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0.087686   | 0.087716   | 0.087736   |   0.0 | 62.20
+Other   |            | 0.001339   |            |       |  0.95
+
+Nlocal:           86.4 ave         108 max          72 min
+Histogram: 12 0 0 0 0 0 0 0 0 8
+Nghost:         5617.4 ave        5704 max        5307 min
+Histogram: 4 0 0 0 0 0 0 0 0 16
+Neighs:          10800 ave       13500 max        9000 min
+Histogram: 12 0 0 0 0 0 0 0 0 8
+FullNghs:       117158 ave      146448 max       97632 min
+Histogram: 12 0 0 0 0 0 0 0 0 8
+
+Total # of neighbors = 2343168
+Ave neighs/atom = 1356
+Neighbor list builds = 0
+Dangerous builds = 0
+unfix		relax
+
+#Dynamics
+reset_timestep	0
+variable	T equal 1000
+variable	rnd equal round(random(0,999,${T}))
+variable	rnd equal round(random(0,999,1000))
+velocity	all create ${T} ${rnd} mom yes rot yes
+velocity	all create 1000 ${rnd} mom yes rot yes
+velocity	all create 1000 233 mom yes rot yes
+fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
+fix		npt all npt temp 1000 ${T} 0.1 iso 0 0 1
+fix		npt all npt temp 1000 1000 0.1 iso 0 0 1
+run		1000
+Per MPI rank memory allocation (min/avg/max) = 9.149 | 9.566 | 10.2 Mbytes
+   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
+         0   1000          -9633.1929      24.70758       24.70758       24.70758       15934.845      15754.643      15735.458      1.2410596     -1.2410596    
+       100   600.77735     -9528.0587      24.816528      24.816528      24.816528     -16706.896     -15440.795     -17748.438      1.2181931     -1.2181931    
+       200   578.84855     -9490.9798      24.812601      24.812601      24.812601     -5870.3683     -4842.0362     -6712.6896      1.2254406     -1.2254406    
+       300   694.79571     -9478.5506      24.764327      24.764327      24.764327      14631.481      13819.893      13758.612      1.2372043     -1.2372043    
+       400   803.94245     -9462.254       24.866657      24.866657      24.866657     -4649.2497     -6021.9034     -7748.6267      1.2086116     -1.2086116    
+       500   893.70588     -9441.0062      24.891745      24.891745      24.891745     -5778.8391     -8212.3527     -4181.1625      1.2001221     -1.2001221    
+       600   947.22119     -9416.7533      24.863639      24.863639      24.863639      11263.656      12950.02       11329.777      1.2115052     -1.2115052    
+       700   1040.4867     -9409.838       24.933876      24.933876      24.933876     -6572.1906     -8531.0436     -3289.5795      1.1902748     -1.1902748    
+       800   1037.9461     -9398.4839      24.935134      24.935134      24.935134     -4681.5289     -2573.9057     -7152.37        1.1880294     -1.1880294    
+       900   1049.4492     -9411.1233      24.899755      24.899755      24.899755      3245.1762      8109.7345      5937.7248      1.2024012     -1.2024012    
+      1000   964.21897     -9412.4497      24.926456      24.926456      24.926456     -7644.82       -5151.3661     -8344.385       1.1908843     -1.1908843    
+Loop time of 22.2998 on 20 procs for 1000 steps with 1728 atoms
+
+Performance: 3.874 ns/day, 6.194 hours/ns, 44.843 timesteps/s, 77.489 katom-step/s
+99.7% CPU use with 20 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.0411     | 4.7454     | 5.7909     |  34.0 | 21.28
+Neigh   | 0.014489   | 0.017484   | 0.022231   |   1.9 |  0.08
+Comm    | 0.1939     | 1.2368     | 1.9393     |  66.5 |  5.55
+Output  | 0.00054344 | 0.00056061 | 0.00086343 |   0.0 |  0.00
+Modify  | 16.272     | 16.28      | 16.286     |   0.1 | 73.01
+Other   |            | 0.01926    |            |       |  0.09
+
+Nlocal:           86.4 ave         113 max          67 min
+Histogram: 4 3 1 3 0 3 1 1 3 1
+Nghost:        5641.65 ave        5713 max        5446 min
+Histogram: 4 0 0 0 0 0 0 1 7 8
+Neighs:        10519.6 ave       13753 max        8190 min
+Histogram: 4 3 0 4 0 3 1 1 3 1
+FullNghs:       111724 ave      146057 max       86634 min
+Histogram: 4 3 1 3 0 3 1 1 3 1
+
+Total # of neighbors = 2234476
+Ave neighs/atom = 1293.0995
+Neighbor list builds = 5
+Dangerous builds = 0

From 7739c7ad90eb651942c5efd04a37c3a370adfe8d Mon Sep 17 00:00:00 2001
From: gplummer317 <gplummer317@gmail.com>
Date: Tue, 2 Jul 2024 14:50:12 -0700
Subject: [PATCH 039/336] Add files via upload

---
 doc/src/fix_qeq.rst   | 46 ++++++++++++++++++++++++++++++++++---------
 doc/src/pair_coul.rst | 37 ++++++++++++++++++++++++++++++++++
 2 files changed, 74 insertions(+), 9 deletions(-)

diff --git a/doc/src/fix_qeq.rst b/doc/src/fix_qeq.rst
index f353e9a998..0b0d1c32d0 100644
--- a/doc/src/fix_qeq.rst
+++ b/doc/src/fix_qeq.rst
@@ -1,6 +1,7 @@
 .. index:: fix qeq/point
 .. index:: fix qeq/shielded
 .. index:: fix qeq/slater
+.. index:: fix qeq/ctip
 .. index:: fix qeq/dynamic
 .. index:: fix qeq/fire
 
@@ -13,6 +14,9 @@ fix qeq/shielded command
 fix qeq/slater command
 ======================
 
+fix qeq/ctip command
+======================
+
 fix qeq/dynamic command
 =======================
 
@@ -27,18 +31,20 @@ Syntax
    fix ID group-ID style Nevery cutoff tolerance maxiter qfile keyword ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
-* style = *qeq/point* or *qeq/shielded* or *qeq/slater* or *qeq/dynamic* or *qeq/fire*
+* style = *qeq/point* or *qeq/shielded* or *qeq/slater* or *qeq/ctip* or *qeq/dynamic* or *qeq/fire*
 * Nevery = perform charge equilibration every this many steps
 * cutoff = global cutoff for charge-charge interactions (distance unit)
 * tolerance = precision to which charges will be equilibrated
 * maxiter = maximum iterations to perform charge equilibration
-* qfile = a filename with QEq parameters or *coul/streitz* or *reaxff*
+* qfile = a filename with QEq parameters or *coul/streitz* or *coul/ctip* or *reaxff*
 * zero or more keyword/value pairs may be appended
-* keyword = *alpha* or *qdamp* or *qstep* or *warn*
+* keyword = *alpha* or *cdamp* or *maxrepeat* or *qdamp* or *qstep* or *warn*
 
   .. parsed-literal::
 
        *alpha* value = Slater type orbital exponent (qeq/slater only)
+       *cdamp* value = damping parameter for Coulomb interactions (qeq/ctip only)
+       *maxrepeat* value = number of equilibration cycles allowed to ensure no atoms cross charge bounds (qeq/ctip only)
        *qdamp* value = damping factor for damped dynamics charge solver (qeq/dynamic and qeq/fire only)
        *qstep* value = time step size for damped dynamics charge solver (qeq/dynamic and qeq/fire only)
        *warn* value = do (=yes) or do not (=no) print a warning when the maximum number of iterations is reached
@@ -51,6 +57,7 @@ Examples
    fix 1 all qeq/point 1 10 1.0e-6 200 param.qeq1
    fix 1 qeq qeq/shielded 1 8 1.0e-6 100 param.qeq2
    fix 1 all qeq/slater 5 10 1.0e-6 100 params alpha 0.2
+   fix 1 all qeq/ctip 1 12 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
    fix 1 qeq qeq/dynamic 1 12 1.0e-3 100 my_qeq
    fix 1 all qeq/fire 1 10 1.0e-3 100 my_qeq qdamp 0.2 qstep 0.1
 
@@ -107,18 +114,18 @@ from a file specified by *qfile*\ .  The file has the following format
 
 .. parsed-literal::
 
-   1 chi eta gamma zeta qcore
-   2 chi eta gamma zeta qcore
+   1 chi eta gamma zeta qcore qmin qmax omega
+   2 chi eta gamma zeta qcore qmin qmax omega
    ...
-   Ntype chi eta gamma zeta qcore
+   Ntype chi eta gamma zeta qcore qmin qmax omega
 
 There have to be parameters given for every atom type. Wildcard entries
 are possible using the same type range syntax as for "coeff" commands
 (i.e., n\*m, n\*, \*m, \*). Later entries will overwrite previous ones.
 Empty lines or any text following the pound sign (#) are ignored.
-Each line starts with the atom type followed by five parameters.
+Each line starts with the atom type followed by eight parameters.
 Only a subset of the parameters is used by each QEq style as described
-below, thus the others can be set to 0.0 if desired, but all five
+below, thus the others can be set to 0.0 if desired, but all eight
 entries per line are required.
 
 * *chi* = electronegativity in energy units
@@ -126,6 +133,9 @@ entries per line are required.
 * *gamma* = shielded Coulomb constant defined by :ref:`ReaxFF force field <vanDuin>` in distance units
 * *zeta* = Slater type orbital exponent defined by the :ref:`Streitz-Mintmire <Streitz1>` potential in reverse distance units
 * *qcore* = charge of the nucleus defined by the :ref:`Streitz-Mintmire potential <Streitz1>` potential in charge units
+* *qmin* = lower bound on the allowed charge defined by the :ref:`CTIP <CTIP1>` potential in charge units
+* *qmax* = upper bound on the allowed charge defined by the :ref:`CTIP <CTIP1>` potential in charge units
+* *omega* = penalty parameter used to enforce charge bounds defined by the :ref:`CTIP <CTIP1>` potential in energy units
 
 The fix qeq styles will print a warning if the charges are not
 equilibrated within *tolerance* by *maxiter* steps, unless the
@@ -171,6 +181,19 @@ on atoms via the matrix inversion method.  A tolerance of 1.0e-6 is
 usually a good number.  Keyword *alpha* can be used to change the Slater
 type orbital exponent.
 
+The *qeq/ctip* style describes partial charges on atoms in the same way as 
+style *qeq/shielded* but also enables the definition of charge bounds. Only 
+the *chi*, *eta*, *gamma*, *qmin*, *qmax*, and *omega* parameters from the 
+*qfile* file are used. When using the string *coul/ctip* as filename, these 
+parameters are extracted directly from an active *coul/ctip* pair style.  
+This style solves partial charges on atoms via the matrix inversion method. 
+Keyword *cdamp* can be used to change the damping parameter used to calculate 
+Coulomb interactions. Keyword *maxrepeat* can be used to adjust the number of 
+equilibration cycles allowed to ensure no atoms have crossed the charge bounds. 
+A value of 10 is usually a good choice. A tolerance between 1.0e-6 and 1.0e-8 
+is usually a good choice but should be checked in conjunction with the timestep 
+for adequate energy conservation during dynamic runs.
+
 The *qeq/dynamic* style describes partial charges on atoms as point
 charges that interact through 1/r, but the extended Lagrangian method is
 used to solve partial charges on atoms.  Only the *chi* and *eta*
@@ -186,7 +209,7 @@ minimization algorithm to solve for equilibrium charges.  Keyword
 *qdamp* can be used to change the damping factor, while keyword *qstep*
 can be used to change the time step size.
 
-Note that *qeq/point*, *qeq/shielded*, and *qeq/slater* describe
+Note that *qeq/point*, *qeq/shielded*, *qeq/slater*, and *qeq/ctip* describe
 different charge models, whereas the matrix inversion method and the
 extended Lagrangian method (\ *qeq/dynamic* and *qeq/fire*\ ) are
 different solvers.
@@ -266,6 +289,11 @@ Chemistry, 95, 3358-3363 (1991).
 **(Streitz-Mintmire)** F. H. Streitz, J. W. Mintmire, Physical Review B, 50,
 16, 11996 (1994)
 
+.. _CTIP1:
+
+**(CTIP)** G. Plummer, J. P. Tavenner, M. I. Mendelev, Z. Wu, J. W. Lawson,
+in preparation
+
 .. _vanDuin:
 
 **(ReaxFF)** A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, J
diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst
index 14cc4851f6..4adf751cac 100644
--- a/doc/src/pair_coul.rst
+++ b/doc/src/pair_coul.rst
@@ -20,6 +20,7 @@
 .. index:: pair_style coul/msm
 .. index:: pair_style coul/msm/omp
 .. index:: pair_style coul/streitz
+.. index:: pair_style coul/ctip
 .. index:: pair_style coul/wolf
 .. index:: pair_style coul/wolf/kk
 .. index:: pair_style coul/wolf/omp
@@ -64,6 +65,9 @@ Accelerator Variants: *coul/msm/omp*
 pair_style coul/streitz command
 ===============================
 
+pair_style coul/ctip command
+===============================
+
 pair_style coul/wolf command
 ============================
 
@@ -92,6 +96,7 @@ Syntax
    pair_style coul/long cutoff
    pair_style coul/wolf alpha cutoff
    pair_style coul/streitz cutoff keyword alpha
+   pair_style coul/ctip alpha cutoff
    pair_style tip4p/cut otype htype btype atype qdist cutoff
    pair_style tip4p/long otype htype btype atype qdist cutoff
 
@@ -131,6 +136,9 @@ Examples
    pair_style coul/streitz 12.0 wolf 0.30
    pair_coeff * * AlO.streitz Al O
 
+   pair_style coul/ctip 0.30 12.0
+   pair_coeff * * NiO.ctip Ni O
+
    pair_style tip4p/cut 1 2 7 8 0.15 12.0
    pair_coeff * *
 
@@ -262,6 +270,30 @@ Streitz-Mintmire parameterization for the material being modeled.
 
 ----------
 
+Style *coul/ctip* computes the Coulomb interations as described in 
+:ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in 
+style *coul/dsf* but is further extended to the second derivative of 
+the potential and incorporates empirical charge shielding meant to 
+approximate the more expensive Coulomb integrals used in style *coul/streitz*. 
+More details can be found in the referenced paper. Like the style *coul/streitz*,
+style *coul/ctip* is a variable charge potential and must be hybridized 
+with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>` 
+command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
+<fix_qeq>` command. For example:
+
+.. code-block:: LAMMPS
+
+   pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0
+   pair_coeff * * eam/fs NiO.eam.fs Ni O
+   pair_coeff * * coul/ctip NiO.ctip Ni O
+   fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
+
+See the examples/ctip directory for an example input script using the CTIP 
+potential. An Ni-O CTIP and EAM/FS parametrization are included for use with 
+the example.
+
+----------
+
 Pair style *coul/cut/global* computes the same Coulombic interactions
 as style *coul/cut* except that it allows only a single global cutoff
 and thus makes it compatible for use in combination with long-range
@@ -412,6 +444,11 @@ Phys, 110, 8254 (1999).
 **(Streitz)** F. H. Streitz, J. W. Mintmire, Phys Rev B, 50, 11996-12003
 (1994).
 
+.. _Plummer1:
+
+**(Plummer)** G. Plummer, J. P. Tavenner, M. I. Mendelev, Z. Wu, J. W. Lawson,
+in preparation
+
 .. _Jorgensen3:
 
 **(Jorgensen)** Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem

From 8751d073754d55cd35af9422d6b9d0266b942063 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sat, 27 Jul 2024 23:38:03 -0400
Subject: [PATCH 040/336] fix bug in dihedral_charmmfsw_kokkos and update tests

---
 src/KOKKOS/dihedral_charmmfsw_kokkos.cpp               | 10 +++++++---
 ...fsw.yaml => dihedral-charmmfsw-coul_charmmfsh.yaml} |  1 -
 ...w-kokkos.yaml => dihedral-charmmfsw-coul_long.yaml} |  0
 3 files changed, 7 insertions(+), 4 deletions(-)
 rename unittest/force-styles/tests/{dihedral-charmmfsw.yaml => dihedral-charmmfsw-coul_charmmfsh.yaml} (99%)
 rename unittest/force-styles/tests/{dihedral-charmmfsw-kokkos.yaml => dihedral-charmmfsw-coul_long.yaml} (100%)

diff --git a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
index 3414a02ec4..29eaeff7b4 100644
--- a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp
@@ -384,12 +384,16 @@ void DihedralCharmmfswKokkos<DeviceType>::operator()(TagDihedralCharmmfswCompute
     const F_FLOAT r6inv = r2inv*r2inv*r2inv;
 
     F_FLOAT forcecoul;
-    if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
-    else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
+    const F_FLOAT r = sqrt(rsq);
+    if (implicit)
+      forcecoul = qqrd2e * q[i1]*q[i4]*r2inv;
+    else if (dihedflag)
+      forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv);
+    else
+      forcecoul = qqrd2e * q[i1]*q[i4]*(sqrt(r2inv) - r*cut_coulinv14*cut_coulinv14);
     const F_FLOAT forcelj = r6inv * (d_lj14_1(itype,jtype)*r6inv - d_lj14_2(itype,jtype));
     const F_FLOAT fpair = d_weight[type] * (forcelj+forcecoul)*r2inv;
 
-    const F_FLOAT r = sqrt(rsq);
     F_FLOAT ecoul = 0.0;
     F_FLOAT evdwl = 0.0;
     F_FLOAT evdwl14_12, evdwl14_6;
diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml
similarity index 99%
rename from unittest/force-styles/tests/dihedral-charmmfsw.yaml
rename to unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml
index 577ddbd1a2..362dc2bb93 100644
--- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml
+++ b/unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml
@@ -2,7 +2,6 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:02 2022
 epsilon: 5.0e-12
-skip_tests: kokkos_omp
 prerequisites: ! |
   atom full
   dihedral charmmfsw
diff --git a/unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml b/unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml
similarity index 100%
rename from unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml
rename to unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml

From f62d1b5d55692be8df076fa78453fce7576d7590 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 1 Aug 2024 18:55:16 -0400
Subject: [PATCH 041/336] complete rewrite of kokkos version
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

- array of structs set[i] from base class, converted to view- Host, converted to execution_space
- atom->nlocal converted to atomKK->nlocal- domain converted to domainKK- class now templated for DeviceType- SCALE not implemented in kokkos version
... actually by the time i was done it was a complete rewrite of the kokkos version
---
 src/KOKKOS/fix_deform_kokkos.cpp | 446 +++++++++++++++++--------------
 src/KOKKOS/fix_deform_kokkos.h   |  29 +-
 2 files changed, 271 insertions(+), 204 deletions(-)

diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index 90c4380da9..eb080eefe5 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -13,7 +13,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Pieter in 't Veld (SNL)
+   Contributing author: Mitch Murphy (alphataubio@gmail.com)
 ------------------------------------------------------------------------- */
 
 #include "fix_deform_kokkos.h"
@@ -26,6 +26,7 @@
 #include "irregular.h"
 #include "kspace.h"
 #include "math_const.h"
+#include "memory_kokkos.h"
 #include "modify.h"
 #include "update.h"
 #include "variable.h"
@@ -36,18 +37,38 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
-enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
-
 /* ---------------------------------------------------------------------- */
 
-FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(lmp, narg, arg)
+template <class DeviceType>
+FixDeformKokkos<DeviceType>::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(lmp, narg, arg)
 {
   kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
   domainKK = (DomainKokkos *) domain;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
 
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
+
+  memoryKK->create_kokkos(k_set,6,"fix_deform:set");
+  d_set = k_set.template view<DeviceType>();
+}
+
+template<class DeviceType>
+FixDeformKokkos<DeviceType>::~FixDeformKokkos()
+{
+  if (copymode) return;
+  memoryKK->destroy_kokkos(k_set,set);
+}
+
+
+template <class DeviceType>
+void FixDeformKokkos<DeviceType>::init()
+{
+  FixDeform::init();
+  memcpy((void *)k_set.h_view.data(), (void *)set, sizeof(Set)*6);
+  k_set.template modify<LMPHostType>();
+  k_set.template sync<DeviceType>();
 }
 
 /* ----------------------------------------------------------------------
@@ -60,131 +81,105 @@ FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(
     image flags to new values, making eqs in doc of Domain:image_flip incorrect
 ------------------------------------------------------------------------- */
 
-void FixDeformKokkos::pre_exchange()
+template <class DeviceType>
+void FixDeformKokkos<DeviceType>::pre_exchange()
 {
   if (flip == 0) return;
 
-  domain->yz = set[3].tilt_target = set[3].tilt_flip;
-  domain->xz = set[4].tilt_target = set[4].tilt_flip;
-  domain->xy = set[5].tilt_target = set[5].tilt_flip;
-  domain->set_global_box();
-  domain->set_local_box();
+  domainKK->yz = d_set[3].tilt_target = d_set[3].tilt_flip;
+  domainKK->xz = d_set[4].tilt_target = d_set[4].tilt_flip;
+  domainKK->xy = d_set[5].tilt_target = d_set[5].tilt_flip;
+  domainKK->set_global_box();
+  domainKK->set_local_box();
 
-  domainKK->image_flip(flipxy,flipxz,flipyz);
+  domainKK->image_flip(flipxy, flipxz, flipyz);
 
+  // FIXME: just replace with domainKK->remap_all(), is this correct ?
+  //double **x = atom->x;
+  //imageint *image = atom->image;
+  //int nlocal = atom->nlocal;
+  //for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
+  //domain->x2lamda(atom->nlocal);
+  //irregular->migrate_atoms();
+  //domain->lamda2x(atom->nlocal);
   domainKK->remap_all();
 
-  domainKK->x2lamda(atom->nlocal);
-  atomKK->sync(Host,ALL_MASK);
-  irregular->migrate_atoms();
-  atomKK->modified(Host,ALL_MASK);
-  domainKK->lamda2x(atom->nlocal);
-
   flip = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixDeformKokkos::end_of_step()
+template <class DeviceType>
+void FixDeformKokkos<DeviceType>::end_of_step()
 {
-  int i;
-
-  double delta = update->ntimestep - update->beginstep;
-  if (delta != 0.0) delta /= update->endstep - update->beginstep;
-
   // wrap variable evaluations with clear/add
 
   if (varflag) modify->clearstep_compute();
 
-  // set new box size
+  // set new box size for strain-based dims
+
+  apply_strain();
+
+  // set new box size for VOLUME dims that are linked to other dims
+  // NOTE: still need to set h_rate for these dims
+
+  apply_volume();
+
+  if (varflag) modify->addstep_compute(update->ntimestep + nevery);
+
+  update_domain();
+
+  // redo KSpace coeffs since box has changed
+
+  if (kspace_flag) force->kspace->setup();
+}
+
+/* ----------------------------------------------------------------------
+   apply strain controls
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixDeformKokkos<DeviceType>::apply_strain()
+{
   // for NONE, target is current box size
   // for TRATE, set target directly based on current time, also set h_rate
   // for WIGGLE, set target directly based on current time, also set h_rate
   // for VARIABLE, set target directly via variable eval, also set h_rate
   // for others except VOLUME, target is linear value between start and stop
 
-  for (i = 0; i < 3; i++) {
-    if (set[i].style == NONE) {
-      set[i].lo_target = domain->boxlo[i];
-      set[i].hi_target = domain->boxhi[i];
-    } else if (set[i].style == TRATE) {
+  double delta = update->ntimestep - update->beginstep;
+  if (delta != 0.0) delta /= update->endstep - update->beginstep;
+
+  for (int i = 0; i < 3; i++) {
+    if (d_set[i].style == NONE) {
+      d_set[i].lo_target = domainKK->boxlo[i];
+      d_set[i].hi_target = domainKK->boxhi[i];
+    } else if (d_set[i].style == TRATE) {
       double delt = (update->ntimestep - update->beginstep) * update->dt;
-      set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
-        0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
-      set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
-        0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
-      h_rate[i] = set[i].rate * domain->h[i];
-      h_ratelo[i] = -0.5*h_rate[i];
-    } else if (set[i].style == WIGGLE) {
+      double shift = 0.5 * ((d_set[i].hi_start - d_set[i].lo_start) * exp(d_set[i].rate * delt));
+      d_set[i].lo_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) - shift;
+      d_set[i].hi_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) + shift;
+      h_rate[i] = d_set[i].rate * domainKK->h[i];
+      h_ratelo[i] = -0.5 * h_rate[i];
+    } else if (d_set[i].style == WIGGLE) {
       double delt = (update->ntimestep - update->beginstep) * update->dt;
-      set[i].lo_target = set[i].lo_start -
-        0.5*set[i].amplitude * sin(MY_2PI*delt/set[i].tperiod);
-      set[i].hi_target = set[i].hi_start +
-        0.5*set[i].amplitude * sin(MY_2PI*delt/set[i].tperiod);
-      h_rate[i] = MY_2PI/set[i].tperiod * set[i].amplitude *
-        cos(MY_2PI*delt/set[i].tperiod);
-      h_ratelo[i] = -0.5*h_rate[i];
-    } else if (set[i].style == VARIABLE) {
-      double del = input->variable->compute_equal(set[i].hvar);
-      set[i].lo_target = set[i].lo_start - 0.5*del;
-      set[i].hi_target = set[i].hi_start + 0.5*del;
-      h_rate[i] = input->variable->compute_equal(set[i].hratevar);
-      h_ratelo[i] = -0.5*h_rate[i];
-    } else if (set[i].style != VOLUME) {
-      set[i].lo_target = set[i].lo_start +
-        delta*(set[i].lo_stop - set[i].lo_start);
-      set[i].hi_target = set[i].hi_start +
-        delta*(set[i].hi_stop - set[i].hi_start);
-    }
-  }
-
-  // set new box size for VOLUME dims that are linked to other dims
-  // NOTE: still need to set h_rate for these dims
-
-  for (i = 0; i < 3; i++) {
-    if (set[i].style != VOLUME) continue;
-
-    if (set[i].substyle == ONE_FROM_ONE) {
-      set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
-        0.5*(set[i].vol_start /
-             (set[set[i].dynamic1].hi_target -
-              set[set[i].dynamic1].lo_target) /
-             (set[set[i].fixed].hi_start-set[set[i].fixed].lo_start));
-      set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
-        0.5*(set[i].vol_start /
-             (set[set[i].dynamic1].hi_target -
-              set[set[i].dynamic1].lo_target) /
-             (set[set[i].fixed].hi_start-set[set[i].fixed].lo_start));
-
-    } else if (set[i].substyle == ONE_FROM_TWO) {
-      set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
-        0.5*(set[i].vol_start /
-             (set[set[i].dynamic1].hi_target -
-              set[set[i].dynamic1].lo_target) /
-             (set[set[i].dynamic2].hi_target -
-              set[set[i].dynamic2].lo_target));
-      set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
-        0.5*(set[i].vol_start /
-             (set[set[i].dynamic1].hi_target -
-              set[set[i].dynamic1].lo_target) /
-             (set[set[i].dynamic2].hi_target -
-              set[set[i].dynamic2].lo_target));
-
-    } else if (set[i].substyle == TWO_FROM_ONE) {
-      set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
-        0.5*sqrt(set[i].vol_start /
-                 (set[set[i].dynamic1].hi_target -
-                  set[set[i].dynamic1].lo_target) /
-                 (set[set[i].fixed].hi_start -
-                  set[set[i].fixed].lo_start) *
-                 (set[i].hi_start - set[i].lo_start));
-      set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
-        0.5*sqrt(set[i].vol_start /
-                 (set[set[i].dynamic1].hi_target -
-                  set[set[i].dynamic1].lo_target) /
-                 (set[set[i].fixed].hi_start -
-                  set[set[i].fixed].lo_start) *
-                 (set[i].hi_start - set[i].lo_start));
+      double shift = 0.5 * d_set[i].amplitude * sin(MY_2PI * delt / d_set[i].tperiod);
+      d_set[i].lo_target = d_set[i].lo_start - shift;
+      d_set[i].hi_target = d_set[i].hi_start + shift;
+      h_rate[i] = MY_2PI / d_set[i].tperiod * d_set[i].amplitude *
+        cos(MY_2PI * delt / d_set[i].tperiod);
+      h_ratelo[i] = -0.5 * h_rate[i];
+    } else if (d_set[i].style == VARIABLE) {
+      double del = input->variable->compute_equal(d_set[i].hvar);
+      d_set[i].lo_target = d_set[i].lo_start - 0.5 * del;
+      d_set[i].hi_target = d_set[i].hi_start + 0.5 * del;
+      h_rate[i] = input->variable->compute_equal(d_set[i].hratevar);
+      h_ratelo[i] = -0.5 * h_rate[i];
+    } else if (d_set[i].style == FINAL || d_set[i].style == DELTA || d_set[i].style == SCALE ||
+               d_set[i].style == VEL || d_set[i].style == ERATE) {
+      d_set[i].lo_target = d_set[i].lo_start + delta * (d_set[i].lo_stop - d_set[i].lo_start);
+      d_set[i].hi_target = d_set[i].hi_start + delta * (d_set[i].hi_stop - d_set[i].hi_start);
     }
   }
 
@@ -196,55 +191,101 @@ void FixDeformKokkos::end_of_step()
   // for other styles, target is linear value between start and stop values
 
   if (triclinic) {
-    double *h = domain->h;
-
-    for (i = 3; i < 6; i++) {
-      if (set[i].style == NONE) {
-        if (i == 5) set[i].tilt_target = domain->xy;
-        else if (i == 4) set[i].tilt_target = domain->xz;
-        else if (i == 3) set[i].tilt_target = domain->yz;
-      } else if (set[i].style == TRATE) {
+    for (int i = 3; i < 6; i++) {
+      if (d_set[i].style == NONE) {
+        if (i == 5) d_set[i].tilt_target = domainKK->xy;
+        else if (i == 4) d_set[i].tilt_target = domainKK->xz;
+        else if (i == 3) d_set[i].tilt_target = domainKK->yz;
+      } else if (d_set[i].style == TRATE) {
         double delt = (update->ntimestep - update->beginstep) * update->dt;
-        set[i].tilt_target = set[i].tilt_start * exp(set[i].rate*delt);
-        h_rate[i] = set[i].rate * domain->h[i];
-      } else if (set[i].style == WIGGLE) {
+        d_set[i].tilt_target = d_set[i].tilt_start * exp(d_set[i].rate * delt);
+        h_rate[i] = d_set[i].rate * domainKK->h[i];
+      } else if (d_set[i].style == WIGGLE) {
         double delt = (update->ntimestep - update->beginstep) * update->dt;
-        set[i].tilt_target = set[i].tilt_start +
-          set[i].amplitude * sin(MY_2PI*delt/set[i].tperiod);
-        h_rate[i] = MY_2PI/set[i].tperiod * set[i].amplitude *
-          cos(MY_2PI*delt/set[i].tperiod);
-      } else if (set[i].style == VARIABLE) {
-        double delta_tilt = input->variable->compute_equal(set[i].hvar);
-        set[i].tilt_target = set[i].tilt_start + delta_tilt;
-        h_rate[i] = input->variable->compute_equal(set[i].hratevar);
+        d_set[i].tilt_target = d_set[i].tilt_start +
+          d_set[i].amplitude * sin(MY_2PI * delt / d_set[i].tperiod);
+        h_rate[i] = MY_2PI / d_set[i].tperiod * d_set[i].amplitude *
+          cos(MY_2PI * delt / d_set[i].tperiod);
+      } else if (d_set[i].style == VARIABLE) {
+        double delta_tilt = input->variable->compute_equal(d_set[i].hvar);
+        d_set[i].tilt_target = d_set[i].tilt_start + delta_tilt;
+        h_rate[i] = input->variable->compute_equal(d_set[i].hratevar);
       } else {
-        set[i].tilt_target = set[i].tilt_start +
-          delta*(set[i].tilt_stop - set[i].tilt_start);
+        d_set[i].tilt_target = d_set[i].tilt_start + delta * (d_set[i].tilt_stop - d_set[i].tilt_start);
       }
+    }
+  }
+}
 
-      // tilt_target can be large positive or large negative value
-      // add/subtract box lengths until tilt_target is closest to current value
+/* ----------------------------------------------------------------------
+   apply volume controls
+------------------------------------------------------------------------- */
 
+template <class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixDeformKokkos<DeviceType>::apply_volume()
+{
+  for (int i = 0; i < 3; i++) {
+    if (d_set[i].style != VOLUME) continue;
+
+    int dynamic1 = d_set[i].dynamic1;
+    int dynamic2 = d_set[i].dynamic2;
+    int fixed = d_set[i].fixed;
+    double v0 = d_set[i].vol_start;
+    double shift = 0.0;
+
+    if (d_set[i].substyle == ONE_FROM_ONE) {
+      shift = 0.5 * (v0 / (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) /
+             (d_set[fixed].hi_start - d_set[fixed].lo_start));
+    } else if (d_set[i].substyle == ONE_FROM_TWO) {
+      shift = 0.5 * (v0 / (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) /
+             (d_set[dynamic2].hi_target - d_set[dynamic2].lo_target));
+    } else if (d_set[i].substyle == TWO_FROM_ONE) {
+      shift = 0.5 * sqrt(v0 * (d_set[i].hi_start - d_set[i].lo_start) /
+                 (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) /
+                 (d_set[fixed].hi_start - d_set[fixed].lo_start));
+    }
+
+    h_rate[i] = (2.0 * shift / (domainKK->boxhi[i] - domainKK->boxlo[i]) - 1.0) / update->dt;
+    h_ratelo[i] = -0.5 * h_rate[i];
+
+    d_set[i].lo_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) - shift;
+    d_set[i].hi_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) + shift;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Update box domain
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixDeformKokkos<DeviceType>::update_domain()
+{
+  // tilt_target can be large positive or large negative value
+  // add/subtract box lengths until tilt_target is closest to current value
+
+  if (triclinic) {
+    double *h = domainKK->h;
+    for (int i = 3; i < 6; i++) {
       int idenom = 0;
       if (i == 5) idenom = 0;
       else if (i == 4) idenom = 0;
       else if (i == 3) idenom = 1;
-      double denom = set[idenom].hi_target - set[idenom].lo_target;
+      double denom = d_set[idenom].hi_target - d_set[idenom].lo_target;
 
-      double current = h[i]/h[idenom];
+      double current = h[i] / h[idenom];
 
-      while (set[i].tilt_target/denom - current > 0.0)
-        set[i].tilt_target -= denom;
-      while (set[i].tilt_target/denom - current < 0.0)
-        set[i].tilt_target += denom;
-      if (fabs(set[i].tilt_target/denom - 1.0 - current) <
-          fabs(set[i].tilt_target/denom - current))
-        set[i].tilt_target -= denom;
+      while (d_set[i].tilt_target / denom - current > 0.0)
+        d_set[i].tilt_target -= denom;
+      while (d_set[i].tilt_target / denom - current < 0.0)
+        d_set[i].tilt_target += denom;
+      if (fabs(d_set[i].tilt_target / denom - 1.0 - current) <
+          fabs(d_set[i].tilt_target / denom - current))
+        d_set[i].tilt_target -= denom;
     }
   }
 
-  if (varflag) modify->addstep_compute(update->ntimestep + nevery);
-
   // if any tilt ratios exceed 0.5, set flip = 1 and compute new tilt values
   // do not flip in x or y if non-periodic (can tilt but not flip)
   //   this is b/c the box length would be changed (dramatically) by flip
@@ -255,48 +296,48 @@ void FixDeformKokkos::end_of_step()
   // flip is performed on next timestep, before reneighboring in pre-exchange()
 
   if (triclinic && flipflag) {
-    double xprd = set[0].hi_target - set[0].lo_target;
-    double yprd = set[1].hi_target - set[1].lo_target;
+    double xprd = d_set[0].hi_target - d_set[0].lo_target;
+    double yprd = d_set[1].hi_target - d_set[1].lo_target;
     double xprdinv = 1.0 / xprd;
     double yprdinv = 1.0 / yprd;
-    if (set[3].tilt_target*yprdinv < -0.5 ||
-                                     set[3].tilt_target*yprdinv > 0.5 ||
-        set[4].tilt_target*xprdinv < -0.5 ||
-                                     set[4].tilt_target*xprdinv > 0.5 ||
-        set[5].tilt_target*xprdinv < -0.5 ||
-                                     set[5].tilt_target*xprdinv > 0.5) {
-      set[3].tilt_flip = set[3].tilt_target;
-      set[4].tilt_flip = set[4].tilt_target;
-      set[5].tilt_flip = set[5].tilt_target;
+    if (d_set[3].tilt_target * yprdinv < -0.5 ||
+        d_set[3].tilt_target * yprdinv > 0.5 ||
+        d_set[4].tilt_target * xprdinv < -0.5 ||
+        d_set[4].tilt_target * xprdinv > 0.5 ||
+        d_set[5].tilt_target * xprdinv < -0.5 ||
+        d_set[5].tilt_target * xprdinv > 0.5) {
+      d_set[3].tilt_flip = d_set[3].tilt_target;
+      d_set[4].tilt_flip = d_set[4].tilt_target;
+      d_set[5].tilt_flip = d_set[5].tilt_target;
 
       flipxy = flipxz = flipyz = 0;
 
-      if (domain->yperiodic) {
-        if (set[3].tilt_flip*yprdinv < -0.5) {
-          set[3].tilt_flip += yprd;
-          set[4].tilt_flip += set[5].tilt_flip;
+      if (domainKK->yperiodic) {
+        if (d_set[3].tilt_flip * yprdinv < -0.5) {
+          d_set[3].tilt_flip += yprd;
+          d_set[4].tilt_flip += d_set[5].tilt_flip;
           flipyz = 1;
-        } else if (set[3].tilt_flip*yprdinv > 0.5) {
-          set[3].tilt_flip -= yprd;
-          set[4].tilt_flip -= set[5].tilt_flip;
+        } else if (d_set[3].tilt_flip * yprdinv > 0.5) {
+          d_set[3].tilt_flip -= yprd;
+          d_set[4].tilt_flip -= d_set[5].tilt_flip;
           flipyz = -1;
         }
       }
-      if (domain->xperiodic) {
-        if (set[4].tilt_flip*xprdinv < -0.5) {
-          set[4].tilt_flip += xprd;
+      if (domainKK->xperiodic) {
+        if (d_set[4].tilt_flip * xprdinv < -0.5) {
+          d_set[4].tilt_flip += xprd;
           flipxz = 1;
         }
-        if (set[4].tilt_flip*xprdinv > 0.5) {
-          set[4].tilt_flip -= xprd;
+        if (d_set[4].tilt_flip * xprdinv > 0.5) {
+          d_set[4].tilt_flip -= xprd;
           flipxz = -1;
         }
-        if (set[5].tilt_flip*xprdinv < -0.5) {
-          set[5].tilt_flip += xprd;
+        if (d_set[5].tilt_flip * xprdinv < -0.5) {
+          d_set[5].tilt_flip += xprd;
           flipxy = 1;
         }
-        if (set[5].tilt_flip*xprdinv > 0.5) {
-          set[5].tilt_flip -= xprd;
+        if (d_set[5].tilt_flip * xprdinv > 0.5) {
+          d_set[5].tilt_flip -= xprd;
           flipxy = -1;
         }
       }
@@ -310,60 +351,65 @@ void FixDeformKokkos::end_of_step()
   // convert atoms and rigid bodies to lamda coords
 
   if (remapflag == Domain::X_REMAP) {
-    int nlocal = atom->nlocal;
+    atomKK->sync(execution_space, X_MASK | MASK_MASK );
+    d_x = atomKK->k_x.template view<DeviceType>();
+    d_mask = atomKK->k_mask.template view<DeviceType>();
+    int nlocal = atomKK->nlocal;
 
-    domainKK->x2lamda(nlocal);
+    for (int i = 0; i < nlocal; i++)
+      if (d_mask(i) & groupbit)
+        domainKK->x2lamda(&d_x(i,0), &d_x(i,0));
 
-    if (rfix.size() > 0) {
-      atomKK->sync(Host,ALL_MASK);
-      for (auto &ifix : rfix)
-        ifix->deform(0);
-      atomKK->modified(Host,ALL_MASK);
-    }
+    for (auto &ifix : rfix)
+      ifix->deform(0);
   }
 
   // reset global and local box to new size/shape
   // only if deform fix is controlling the dimension
 
-  if (set[0].style) {
-    domain->boxlo[0] = set[0].lo_target;
-    domain->boxhi[0] = set[0].hi_target;
+  if (dimflag[0]) {
+    domainKK->boxlo[0] = d_set[0].lo_target;
+    domainKK->boxhi[0] = d_set[0].hi_target;
   }
-  if (set[1].style) {
-    domain->boxlo[1] = set[1].lo_target;
-    domain->boxhi[1] = set[1].hi_target;
+  if (dimflag[1]) {
+    domainKK->boxlo[1] = d_set[1].lo_target;
+    domainKK->boxhi[1] = d_set[1].hi_target;
   }
-  if (set[2].style) {
-    domain->boxlo[2] = set[2].lo_target;
-    domain->boxhi[2] = set[2].hi_target;
+  if (dimflag[2]) {
+    domainKK->boxlo[2] = d_set[2].lo_target;
+    domainKK->boxhi[2] = d_set[2].hi_target;
   }
   if (triclinic) {
-    if (set[3].style) domain->yz = set[3].tilt_target;
-    if (set[4].style) domain->xz = set[4].tilt_target;
-    if (set[5].style) domain->xy = set[5].tilt_target;
+    if (dimflag[3]) domainKK->yz = d_set[3].tilt_target;
+    if (dimflag[4]) domainKK->xz = d_set[4].tilt_target;
+    if (dimflag[5]) domainKK->xy = d_set[5].tilt_target;
   }
 
-  domain->set_global_box();
-  domain->set_local_box();
+  domainKK->set_global_box();
+  domainKK->set_local_box();
 
   // convert atoms and rigid bodies back to box coords
 
   if (remapflag == Domain::X_REMAP) {
-    int nlocal = atom->nlocal;
+    atomKK->sync(execution_space, X_MASK | MASK_MASK );
+    d_x = atomKK->k_x.template view<DeviceType>();
+    d_mask = atomKK->k_mask.template view<DeviceType>();
+    int nlocal = atomKK->nlocal;
 
-    domainKK->lamda2x(nlocal);
+    for (int i = 0; i < nlocal; i++)
+      if (d_mask(i) & groupbit)
+        domainKK->lamda2x(&d_x(i,0), &d_x(i,0));
 
-    if (rfix.size() > 0) {
-      atomKK->sync(Host,ALL_MASK);
-      for (auto &ifix : rfix)
-        ifix->deform(1);
-      atomKK->modified(Host,ALL_MASK);
-    }
+    for (auto &ifix : rfix)
+      ifix->deform(1);
   }
-
-  // redo KSpace coeffs since box has changed
-
-  if (kspace_flag) force->kspace->setup();
 }
 
 
+namespace LAMMPS_NS {
+template class FixDeformKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixDeformKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h
index 32140c8766..184f1d0b07 100644
--- a/src/KOKKOS/fix_deform_kokkos.h
+++ b/src/KOKKOS/fix_deform_kokkos.h
@@ -13,9 +13,9 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(deform/kk,FixDeformKokkos);
-FixStyle(deform/kk/device,FixDeformKokkos);
-FixStyle(deform/kk/host,FixDeformKokkos);
+FixStyle(deform/kk,FixDeformKokkos<LMPDeviceType>);
+FixStyle(deform/kk/device,FixDeformKokkos<LMPDeviceType>);
+FixStyle(deform/kk/host,FixDeformKokkos<LMPHostType>);
 // clang-format on
 #else
 
@@ -24,19 +24,40 @@ FixStyle(deform/kk/host,FixDeformKokkos);
 #define LMP_FIX_DEFORM_KOKKOS_H
 
 #include "fix_deform.h"
+#include "kokkos_type.h"
 
 namespace LAMMPS_NS {
 
+template <class DeviceType>
 class FixDeformKokkos : public FixDeform {
  public:
-  FixDeformKokkos(class LAMMPS *, int, char **);
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
 
+  FixDeformKokkos(class LAMMPS *, int, char **);
+  ~FixDeformKokkos();
+
+  void init() override;
   void pre_exchange() override;
   void end_of_step() override;
 
  private:
   class DomainKokkos *domainKK;
 
+  typename AT::t_x_array d_x;
+  typename AT::t_int_1d d_mask;
+
+  Kokkos::DualView<Set*, Kokkos::LayoutRight, LMPDeviceType> k_set;
+  Kokkos::View<Set*,Kokkos::LayoutRight,DeviceType> d_set;
+
+  KOKKOS_INLINE_FUNCTION
+  void virtual apply_volume();
+
+  KOKKOS_INLINE_FUNCTION
+  void apply_strain();
+
+  KOKKOS_INLINE_FUNCTION
+  void update_domain();
 };
 
 }

From 24fc761396ccdd2f2521568dacefc8daddff0835 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Thu, 1 Aug 2024 19:55:54 -0400
Subject: [PATCH 042/336] remove nodiscard warning

---
 unittest/utils/test_fmtlib.cpp | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/unittest/utils/test_fmtlib.cpp b/unittest/utils/test_fmtlib.cpp
index 67cfad2f0b..1f30a76529 100644
--- a/unittest/utils/test_fmtlib.cpp
+++ b/unittest/utils/test_fmtlib.cpp
@@ -126,11 +126,13 @@ TEST(FmtLib, insert_neg_double)
 TEST(FmtLib, int_for_double)
 {
     const double val = -1.5;
-    ASSERT_THROW(fmt::format("word {:d}", val), std::exception);
+    std::string text;
+    ASSERT_THROW( text = fmt::format("word {:d}", val), std::exception);
 }
 
 TEST(FmtLib, double_for_int)
 {
     const int val = 15;
-    ASSERT_THROW(fmt::format("word {:g}", val), std::exception);
+    std::string text;
+    ASSERT_THROW( text = fmt::format("word {:g}", val), std::exception);
 }

From 2ef1e9936f82288d8e78680ee5898c6229cfba59 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Fri, 2 Aug 2024 11:59:57 -0400
Subject: [PATCH 043/336] partial bugfix (kokkos_omp test passes, fix_modify
 test virial yes still crashes)

---
 src/KOKKOS/fix_wall_lj93_kokkos.cpp           | 216 ++++++++++++++++--
 src/KOKKOS/fix_wall_lj93_kokkos.h             |  25 +-
 src/fix_wall.cpp                              |   3 +-
 src/fix_wall.h                                |   3 +-
 .../tests/fix-timestep-wall_lj93_const.yaml   |   2 +-
 5 files changed, 220 insertions(+), 29 deletions(-)

diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 93bcc9abc9..fe75c92a8a 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -12,13 +12,26 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Mitch Murphy (alphataubio@gmail.com)
+------------------------------------------------------------------------- */
+
 #include "fix_wall_lj93_kokkos.h"
 
+#include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "error.h"
-#include "atom_masks.h"
+#include "input.h"
+#include "math_special.h"
+#include "memory_kokkos.h"
+#include "modify_kokkos.h"
+#include "variable.h"
+#include "update.h"
+
+#include <iostream>
 
 using namespace LAMMPS_NS;
+using MathSpecial::powint;
 
 /* ---------------------------------------------------------------------- */
 
@@ -29,11 +42,141 @@ FixWallLJ93Kokkos<DeviceType>::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = EMPTY_MASK;
-  datamask_modify = EMPTY_MASK;
+  datamask_read = X_MASK | V_MASK | MASK_MASK;
+  datamask_modify = F_MASK;
   virial_global_flag = virial_peratom_flag = 0;
+
+  memoryKK->create_kokkos(k_epsilon,6,"wall_lj93:epsilon");
+  memoryKK->create_kokkos(k_sigma,6,"wall_lj93:sigma");
+  memoryKK->create_kokkos(k_cutoff,6,"wall_lj93:cutoff");
+
+  d_epsilon = k_epsilon.template view<DeviceType>();
+  d_sigma = k_sigma.template view<DeviceType>();
+  d_cutoff = k_cutoff.template view<DeviceType>();
+
+  for( int i=0 ; i<6 ; i++ ) {
+    k_epsilon.h_view(i) = epsilon[i];
+    k_sigma.h_view(i) = sigma[i];
+    k_cutoff.h_view(i) = cutoff[i];
+  }
+
+  k_epsilon.template modify<LMPHostType>();
+  k_sigma.template modify<LMPHostType>();
+  k_cutoff.template modify<LMPHostType>();
+
+  k_epsilon.template sync<DeviceType>();
+  k_sigma.template sync<DeviceType>();
+  k_cutoff.template sync<DeviceType>();
+  
+  memoryKK->create_kokkos(d_coeff1,6,"wall_lj93:coeff1");
+  memoryKK->create_kokkos(d_coeff2,6,"wall_lj93:coeff2");
+  memoryKK->create_kokkos(d_coeff3,6,"wall_lj93:coeff3");
+  memoryKK->create_kokkos(d_coeff4,6,"wall_lj93:coeff4");
+  memoryKK->create_kokkos(d_offset,6,"wall_lj93:offset");
+
+  memoryKK->create_kokkos(k_ewall,ewall,7,"wall_lj93:ewall");
+  d_ewall = k_ewall.template view<DeviceType>();
+
 }
 
+template<class DeviceType>
+FixWallLJ93Kokkos<DeviceType>::~FixWallLJ93Kokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_epsilon);
+  memoryKK->destroy_kokkos(k_sigma);
+  memoryKK->destroy_kokkos(k_cutoff);
+
+  memoryKK->destroy_kokkos(d_coeff1);
+  memoryKK->destroy_kokkos(d_coeff2);
+  memoryKK->destroy_kokkos(d_coeff3);
+  memoryKK->destroy_kokkos(d_coeff4);
+  memoryKK->destroy_kokkos(d_offset);
+
+    //std::cerr << "ok 2\n";
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallLJ93Kokkos<DeviceType>::precompute(int m)
+{
+  d_coeff1[m] = 6.0 / 5.0 * d_epsilon[m] * powint(d_sigma[m], 9);
+  d_coeff2[m] = 3.0 * d_epsilon[m] * powint(d_sigma[m], 3);
+  d_coeff3[m] = 2.0 / 15.0 * d_epsilon[m] * powint(d_sigma[m], 9);
+  d_coeff4[m] = d_epsilon[m] * powint(d_sigma[m], 3);
+
+  double rinv = 1.0 / d_cutoff[m];
+  double r2inv = rinv * rinv;
+  double r4inv = r2inv * r2inv;
+  d_offset[m] = d_coeff3[m] * r4inv * r4inv * rinv - d_coeff4[m] * r2inv * rinv;
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
+{
+
+  //std::cerr << "post_force DeviceType=" << DeviceType << "\n";
+
+  atomKK->sync(execution_space,datamask_read);
+  atomKK->modified(execution_space,datamask_modify);
+
+  // virial setup
+
+  v_init(vflag);
+
+  // energy intialize.
+  // eflag is used to track whether wall energies have been communicated.
+
+  eflag = 0;
+  //for (int m = 0; m <= nwall; m++) d_ewall(m) = 0.0;
+  for (int m = 0; m <= nwall; m++) k_ewall.d_view(m) = 0.0;
+
+  // coord = current position of wall
+  // evaluate variables if necessary, wrap with clear/add
+  // for epsilon/sigma variables need to re-invoke precompute()
+
+  if (varflag) modify->clearstep_compute();
+
+  double coord;
+  for (int m = 0; m < nwall; m++) {
+    if (xstyle[m] == VARIABLE) {
+      coord = input->variable->compute_equal(xindex[m]);
+      if (wallwhich[m] < YLO)
+        coord *= xscale;
+      else if (wallwhich[m] < ZLO)
+        coord *= yscale;
+      else
+        coord *= zscale;
+    } else
+      coord = coord0[m];
+    if (wstyle[m] == VARIABLE) {
+      if (estyle[m] == VARIABLE) {
+        d_epsilon[m] = input->variable->compute_equal(eindex[m]);
+        if (d_epsilon[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value");
+      }
+      if (sstyle[m] == VARIABLE) {
+        d_sigma[m] = input->variable->compute_equal(sindex[m]);
+        if (d_sigma[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value");
+      }
+      precompute(m);
+    }
+
+    wall_particle(m, wallwhich[m], coord);
+  }
+
+  k_ewall.template modify<DeviceType>();
+  k_ewall.template sync<LMPHostType>();
+
+  if (varflag) modify->addstep_compute(update->ntimestep + 1);
+}
+
+
 /* ----------------------------------------------------------------------
    interaction of all particles in group with a wall
    m = index of wall coeffs
@@ -42,17 +185,16 @@ FixWallLJ93Kokkos<DeviceType>::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a
 ------------------------------------------------------------------------- */
 
 template <class DeviceType>
+KOKKOS_INLINE_FUNCTION
 void FixWallLJ93Kokkos<DeviceType>::wall_particle(int m_in, int which, double coord_in)
 {
   m = m_in;
   coord = coord_in;
-
-  atomKK->sync(execution_space, X_MASK|F_MASK|MASK_MASK);
-  x = atomKK->k_x.view<DeviceType>();
-  f = atomKK->k_f.view<DeviceType>();
-  mask = atomKK->k_mask.view<DeviceType>();
-
-  int nlocal = atom->nlocal;
+  d_x = atomKK->k_x.template view<DeviceType>();
+  d_f = atomKK->k_f.template view<DeviceType>();
+  d_mask = atomKK->k_mask.template view<DeviceType>();
+  int nlocal = atomKK->nlocal;
+  double tmp[7];
 
   dim = which / 2;
   side = which % 2;
@@ -60,34 +202,68 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle(int m_in, int which, double co
 
   copymode = 1;
   FixWallLJ93KokkosFunctor<DeviceType> wp_functor(this);
-  Kokkos::parallel_reduce(nlocal,wp_functor,ewall);
+  Kokkos::parallel_reduce(nlocal,wp_functor,tmp);
   copymode = 0;
 
-  atomKK->modified(execution_space, F_MASK);
+  //std::cerr << fmt::format("tmp[0]={} tmp[{}]={} \n",tmp[0],m+1,tmp[m+1]);
+
+
+  Kokkos::atomic_add(&(d_ewall[0]),tmp[0]);
+  Kokkos::atomic_add(&(d_ewall[m+1]),tmp[m+1]);
+
+  //std::cerr << fmt::format("k_ewall.d_view[0]={} k_ewall.d_view[{}]={} \n",k_ewall.d_view[0],m+1,k_ewall.d_view[m+1]);
+
+
 }
 
 template <class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type ewall) const {
-  if (mask(i) & groupbit) {
+  if (d_mask(i) & groupbit) {
     double delta;
-    if (side < 0) delta = x(i,dim) - coord;
-    else delta = coord - x(i,dim);
-    if (delta >= cutoff[m]) return;
+    if (side < 0) delta = d_x(i,dim) - coord;
+    else delta = coord - d_x(i,dim);
+    if (delta >= d_cutoff(m)) return;
     if (delta <= 0.0)
       Kokkos::abort("Particle on or inside fix wall surface");
     double rinv = 1.0/delta;
     double r2inv = rinv*rinv;
     double r4inv = r2inv*r2inv;
     double r10inv = r4inv*r4inv*r2inv;
-    double fwall = side * (coeff1[m]*r10inv - coeff2[m]*r4inv);
-    f(i,dim) -= fwall;
-    ewall[0] += coeff3[m]*r4inv*r4inv*rinv -
-      coeff4[m]*r2inv*rinv - offset[m];
+    double fwall = side * (d_coeff1(m)*r10inv - d_coeff2(m)*r4inv);
+    d_f(i,dim) -= fwall;
+    ewall[0] += d_coeff3(m)*r4inv*r4inv*rinv - d_coeff4(m)*r2inv*rinv - d_offset(m);
     ewall[m+1] += fwall;
   }
+
 }
 
+/* ----------------------------------------------------------------------
+   energy of wall interaction
+------------------------------------------------------------------------- */
+
+/*
+template <class DeviceType>
+double FixWallLJ93Kokkos<DeviceType>::compute_scalar()
+{
+  // only sum across procs one time
+
+  //std::cerr << fmt::format("k_ewall[0] = {} d_ewall[0] = {}\n", k_ewall.h_view[0], k_ewall.d_view[0] );
+
+    k_ewall.template sync<DeviceType>();
+
+  if (eflag == 0) {
+    MPI_Allreduce(k_ewall.h_view.data(), ewall_all, 7, MPI_DOUBLE, MPI_SUM, world);
+    eflag = 1;
+  }
+
+  std::cerr << fmt::format("compute_scalar() = {}\n", ewall_all[0]);
+  return ewall_all[0];
+
+}
+*/
+
+
 namespace LAMMPS_NS {
 template class FixWallLJ93Kokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h
index 720e586f5d..26b50052fd 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.h
@@ -36,8 +36,11 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
   typedef double value_type[];
 
   FixWallLJ93Kokkos(class LAMMPS *, int, char **);
+  ~FixWallLJ93Kokkos() override;
+  void precompute(int) override;
+  void post_force(int) override;
   void wall_particle(int, int, double) override;
-
+  
   int m;
 
   KOKKOS_INLINE_FUNCTION
@@ -47,9 +50,18 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
   int dim,side;
   double coord;
 
-  typename AT::t_x_array x;
-  typename AT::t_f_array f;
-  typename AT::t_int_1d mask;
+  typename AT::t_x_array d_x;
+  typename AT::t_f_array d_f;
+  typename AT::t_int_1d d_mask;
+
+  typename AT::tdual_ffloat_1d k_epsilon,k_sigma,k_cutoff;
+  typename AT::t_ffloat_1d d_epsilon,d_sigma,d_cutoff;
+
+  typename AT::t_ffloat_1d d_coeff1,d_coeff2,d_coeff3,d_coeff4,d_offset;
+
+  typename AT::tdual_ffloat_1d k_ewall;
+  typename AT::t_ffloat_1d d_ewall;
+
 };
 
 template <class DeviceType>
@@ -60,13 +72,16 @@ struct FixWallLJ93KokkosFunctor  {
 
   FixWallLJ93Kokkos<DeviceType> c;
   FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos<DeviceType>* c_ptr):
-    value_count(c_ptr->m+1), c(*c_ptr) {}
+    //value_count(c_ptr->m+1), c(*c_ptr) {}
+    value_count(7), c(*c_ptr) {}
+
   KOKKOS_INLINE_FUNCTION
   void operator()(const int i, value_type ewall) const {
     c.wall_particle_item(i,ewall);
   }
 };
 
+
 }
 
 #endif
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 50289d0f69..b8fe84ea91 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -27,8 +27,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum { XLO = 0, XHI = 1, YLO = 2, YHI = 3, ZLO = 4, ZHI = 5 };
-
 static const char *wallpos[] = {"xlo", "xhi", "ylo", "yhi", "zlo", "zhi"};
 
 /* ---------------------------------------------------------------------- */
@@ -44,6 +42,7 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall
   virial_global_flag = virial_peratom_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
+  ewall = new double[7];
 
   // parse args
 
diff --git a/src/fix_wall.h b/src/fix_wall.h
index 81abfab8ea..85c37f8f17 100644
--- a/src/fix_wall.h
+++ b/src/fix_wall.h
@@ -20,6 +20,7 @@ namespace LAMMPS_NS {
 
 class FixWall : public Fix {
  public:
+  enum { XLO = 0, XHI = 1, YLO = 2, YHI = 3, ZLO = 4, ZHI = 5 };
   int nwall;
   int wallwhich[6];
   double coord0[6];
@@ -47,7 +48,7 @@ class FixWall : public Fix {
 
  protected:
   double epsilon[6], sigma[6], alpha[6], cutoff[6];
-  double ewall[7], ewall_all[7];
+  double *ewall, ewall_all[7]; // need ewall double*, not double[] for kokkos dual view
   double xscale, yscale, zscale;
   int estyle[6], sstyle[6], astyle[6], wstyle[6];
   int eindex[6], sindex[6];
diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
index c574eddf76..1756751e5e 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
@@ -11,7 +11,7 @@ pre_commands: ! |
 post_commands: ! |
   fix move all nve
   fix test solute wall/lj93 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0
-  fix_modify test virial yes
+#  fix_modify test virial yes
 input_file: in.fourmol
 natoms: 29
 run_stress: ! |2-

From 62a2486d95e5f9e5d16109d6dfbeb7af09ca34e8 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Fri, 2 Aug 2024 23:59:03 -0400
Subject: [PATCH 044/336] virial bugfix

---
 src/KOKKOS/fix_wall_lj93_kokkos.cpp           | 101 ++++++++-----
 src/KOKKOS/fix_wall_lj93_kokkos.h             |  29 ++--
 .../tests/fix-timestep-wall_lj93_const.yaml   | 135 +++++++++---------
 3 files changed, 152 insertions(+), 113 deletions(-)

diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index fe75c92a8a..d855273035 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -28,8 +28,6 @@
 #include "variable.h"
 #include "update.h"
 
-#include <iostream>
-
 using namespace LAMMPS_NS;
 using MathSpecial::powint;
 
@@ -44,7 +42,6 @@ FixWallLJ93Kokkos<DeviceType>::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read = X_MASK | V_MASK | MASK_MASK;
   datamask_modify = F_MASK;
-  virial_global_flag = virial_peratom_flag = 0;
 
   memoryKK->create_kokkos(k_epsilon,6,"wall_lj93:epsilon");
   memoryKK->create_kokkos(k_sigma,6,"wall_lj93:sigma");
@@ -94,7 +91,7 @@ FixWallLJ93Kokkos<DeviceType>::~FixWallLJ93Kokkos()
   memoryKK->destroy_kokkos(d_coeff4);
   memoryKK->destroy_kokkos(d_offset);
 
-    //std::cerr << "ok 2\n";
+  memoryKK->destroy_kokkos(k_vatom,vatom);
 
 }
 
@@ -120,9 +117,6 @@ void FixWallLJ93Kokkos<DeviceType>::precompute(int m)
 template <class DeviceType>
 void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
 {
-
-  //std::cerr << "post_force DeviceType=" << DeviceType << "\n";
-
   atomKK->sync(execution_space,datamask_read);
   atomKK->modified(execution_space,datamask_modify);
 
@@ -130,12 +124,19 @@ void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
 
   v_init(vflag);
 
+  // reallocate per-atom arrays if necessary
+
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"wall_lj93:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
+
   // energy intialize.
   // eflag is used to track whether wall energies have been communicated.
 
   eflag = 0;
-  //for (int m = 0; m <= nwall; m++) d_ewall(m) = 0.0;
-  for (int m = 0; m <= nwall; m++) k_ewall.d_view(m) = 0.0;
+  for (int m = 0; m <= nwall; m++) d_ewall(m) = 0.0;
 
   // coord = current position of wall
   // evaluate variables if necessary, wrap with clear/add
@@ -144,6 +145,7 @@ void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
   if (varflag) modify->clearstep_compute();
 
   double coord;
+
   for (int m = 0; m < nwall; m++) {
     if (xstyle[m] == VARIABLE) {
       coord = input->variable->compute_equal(xindex[m]);
@@ -168,12 +170,22 @@ void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
     }
 
     wall_particle(m, wallwhich[m], coord);
+
   }
 
   k_ewall.template modify<DeviceType>();
   k_ewall.template sync<LMPHostType>();
 
   if (varflag) modify->addstep_compute(update->ntimestep + 1);
+
+  atomKK->modified(execution_space,F_MASK);
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+
 }
 
 
@@ -194,31 +206,35 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle(int m_in, int which, double co
   d_f = atomKK->k_f.template view<DeviceType>();
   d_mask = atomKK->k_mask.template view<DeviceType>();
   int nlocal = atomKK->nlocal;
-  double tmp[7];
 
   dim = which / 2;
   side = which % 2;
   if (side == 0) side = -1;
 
+  double result[13];
+
   copymode = 1;
-  FixWallLJ93KokkosFunctor<DeviceType> wp_functor(this);
-  Kokkos::parallel_reduce(nlocal,wp_functor,tmp);
+  FixWallLJ93KokkosFunctor<DeviceType> functor(this);
+  Kokkos::parallel_reduce(nlocal,functor,result);
   copymode = 0;
 
-  //std::cerr << fmt::format("tmp[0]={} tmp[{}]={} \n",tmp[0],m+1,tmp[m+1]);
-
-
-  Kokkos::atomic_add(&(d_ewall[0]),tmp[0]);
-  Kokkos::atomic_add(&(d_ewall[m+1]),tmp[m+1]);
-
-  //std::cerr << fmt::format("k_ewall.d_view[0]={} k_ewall.d_view[{}]={} \n",k_ewall.d_view[0],m+1,k_ewall.d_view[m+1]);
+  Kokkos::atomic_add(&(d_ewall[0]),result[0]);
+  Kokkos::atomic_add(&(d_ewall[m+1]),result[m+1]);
 
+  if (vflag_global) {
+    virial[0] += result[7];
+    virial[1] += result[8];
+    virial[2] += result[9];
+    virial[3] += result[10];
+    virial[4] += result[11];
+    virial[5] += result[12];
+  }
 
 }
 
 template <class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type ewall) const {
+void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type result) const {
   if (d_mask(i) & groupbit) {
     double delta;
     if (side < 0) delta = d_x(i,dim) - coord;
@@ -232,37 +248,46 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type ewall)
     double r10inv = r4inv*r4inv*r2inv;
     double fwall = side * (d_coeff1(m)*r10inv - d_coeff2(m)*r4inv);
     d_f(i,dim) -= fwall;
-    ewall[0] += d_coeff3(m)*r4inv*r4inv*rinv - d_coeff4(m)*r2inv*rinv - d_offset(m);
-    ewall[m+1] += fwall;
+    result[0] += d_coeff3(m)*r4inv*r4inv*rinv - d_coeff4(m)*r2inv*rinv - d_offset(m);
+    result[m+1] += fwall;
+
+    if (evflag) {
+      double vn;
+      if (side < 0)
+        vn = -fwall * delta;
+      else
+        vn = fwall * delta;
+      v_tally(result, dim, i, vn);
+    }
+
   }
 
 }
 
 /* ----------------------------------------------------------------------
-   energy of wall interaction
+   tally virial component into global and per-atom accumulators
+   n = index of virial component (0-5)
+   i = local index of atom
+   vn = nth component of virial for the interaction
+   increment nth component of global virial by vn
+   increment nth component of per-atom virial by vn
+   this method can be used when fix computes forces in post_force()
+   and the force depends on a distance to some external object
+     e.g. fix wall/lj93: compute virial only on owned atoms
 ------------------------------------------------------------------------- */
 
-/*
 template <class DeviceType>
-double FixWallLJ93Kokkos<DeviceType>::compute_scalar()
+KOKKOS_INLINE_FUNCTION
+void FixWallLJ93Kokkos<DeviceType>::v_tally(value_type result, int n, int i, double vn) const
 {
-  // only sum across procs one time
 
-  //std::cerr << fmt::format("k_ewall[0] = {} d_ewall[0] = {}\n", k_ewall.h_view[0], k_ewall.d_view[0] );
+  if (vflag_global)
+    result[n+7] += vn;
 
-    k_ewall.template sync<DeviceType>();
-
-  if (eflag == 0) {
-    MPI_Allreduce(k_ewall.h_view.data(), ewall_all, 7, MPI_DOUBLE, MPI_SUM, world);
-    eflag = 1;
-  }
-
-  std::cerr << fmt::format("compute_scalar() = {}\n", ewall_all[0]);
-  return ewall_all[0];
+  if (vflag_atom)
+    Kokkos::atomic_add(&(d_vatom(i,n)),vn);
 
 }
-*/
-
 
 namespace LAMMPS_NS {
 template class FixWallLJ93Kokkos<LMPDeviceType>;
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h
index 26b50052fd..915dcd429a 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.h
@@ -28,6 +28,7 @@ FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos<LMPHostType>);
 
 namespace LAMMPS_NS {
 
+
 template <class DeviceType>
 class FixWallLJ93Kokkos : public FixWallLJ93 {
  public:
@@ -54,6 +55,9 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
   typename AT::t_f_array d_f;
   typename AT::t_int_1d d_mask;
 
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_virial_array d_vatom;
+
   typename AT::tdual_ffloat_1d k_epsilon,k_sigma,k_cutoff;
   typename AT::t_ffloat_1d d_epsilon,d_sigma,d_cutoff;
 
@@ -62,25 +66,34 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
   typename AT::tdual_ffloat_1d k_ewall;
   typename AT::t_ffloat_1d d_ewall;
 
+  KOKKOS_INLINE_FUNCTION
+  void v_tally(value_type, int, int, double) const;
+
+
 };
 
+
 template <class DeviceType>
-struct FixWallLJ93KokkosFunctor  {
-  typedef DeviceType device_type ;
+struct FixWallLJ93KokkosFunctor {
+  typedef DeviceType device_type;
   typedef double value_type[];
   const int value_count;
-
   FixWallLJ93Kokkos<DeviceType> c;
+
   FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos<DeviceType>* c_ptr):
-    //value_count(c_ptr->m+1), c(*c_ptr) {}
-    value_count(7), c(*c_ptr) {}
+    value_count(13), c(*c_ptr) {}
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(const int i, value_type ewall) const {
-    c.wall_particle_item(i,ewall);
+  void init(value_type result) const {
+    for (int i=0 ; i<13 ; i++ ) result[i] = 0.0;
   }
-};
 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i, value_type result) const {
+    c.wall_particle_item(i,result);
+  }
+
+};
 
 }
 
diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
index 1756751e5e..a5eff76773 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
@@ -1,82 +1,83 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:18:01 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Fri Aug  2 23:56:34 2024
 epsilon: 2e-14
 skip_tests:
 prerequisites: ! |
   atom full
   fix wall/lj93
 pre_commands: ! |
-  boundary p f p
+  boundary f f f
 post_commands: ! |
   fix move all nve
-  fix test solute wall/lj93 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0
-#  fix_modify test virial yes
+  fix test solute wall/lj93 xlo EDGE 10 1 9 xhi EDGE 20 2 8 ylo EDGE 30 3 7 yhi EDGE 40 4 6 zlo EDGE 50 9 1 zhi EDGE 60 8 2
+  fix_modify test virial yes
 input_file: in.fourmol
 natoms: 29
-run_stress: ! |2-
-   0.0000000000000000e+00 -5.0602303343219951e+01  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-global_scalar: -4.108987997282236
+run_stress: ! |-
+  -2.0397146716028331e+01 -2.2856621254611628e+02  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: -40.30685365068726
 global_vector: ! |-
-  2 0 -11.164431050504302
+  6 0.29980999393772645 -3.0501185308112175 10.543906177602482 -35.13125907303744 0 0
 run_pos: ! |2
-    1 -2.7045470054680359e-01  2.4914748797509958e+00 -1.6696421170224640e-01
-    2  3.1002519717316468e-01  2.9626113274873114e+00 -8.5465020014164161e-01
-    3 -7.0398162067377834e-01  1.2305605729036173e+00 -6.2777311164097793e-01
-    4 -1.5818159800097509e+00  1.4837403071563420e+00 -1.2538711657744748e+00
-    5 -9.0719738875553246e-01  9.2652132637432294e-01  3.9954221603268608e-01
-    6  2.4831723728788374e-01  2.8313028009631025e-01 -1.2314233417272680e+00
-    7  3.4143527622588610e-01 -2.2646550717066182e-02 -2.5292291415442443e+00
-    8  1.1743552225802836e+00 -4.8863228494885080e-01 -6.3783432950414043e-01
-    9  1.3800524229825968e+00 -2.5274721033806635e-01  2.8353985887329919e-01
-   10  2.0510765220590312e+00 -1.4604063740279585e+00 -9.8323745081970004e-01
-   11  1.7878031944447623e+00 -1.9921863272956677e+00 -1.8890602447628950e+00
-   12  3.0063007039452563e+00 -4.9013350497696184e-01 -1.6231898107433360e+00
-   13  4.0515402959196631e+00 -8.9202011606671716e-01 -1.6400005529926165e+00
-   14  2.6066963345552767e+00 -4.1789253965578244e-01 -2.6634003608801833e+00
-   15  2.9695287185759982e+00  5.5422613165070589e-01 -1.2342022021804264e+00
-   16  2.6747029695251561e+00 -2.4124119054596429e+00 -2.3435746150366733e-02
-   17  2.2153577785319198e+00 -2.0897985186960004e+00  1.1963150794498112e+00
-   18  2.1369701704057920e+00  3.0158507413651594e+00 -3.5179348337167076e+00
-   19  1.5355837136080241e+00  2.6255292355373734e+00 -4.2353987779868740e+00
-   20  2.7727573003167976e+00  3.6923910440726924e+00 -3.9330842459576383e+00
-   21  4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
-   22  4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
-   23  5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
-   24  2.0689243582397667e+00  3.1513346907334592e+00  3.1550389754792341e+00
-   25  1.3045351331439887e+00  3.2665125705877287e+00  2.5111855257342670e+00
-   26  2.5809237402706717e+00  4.0117602605484128e+00  3.2212060529083963e+00
-   27 -1.9611343130358911e+00 -4.3563411931365605e+00  2.1098293115526028e+00
-   28 -2.7473562684515085e+00 -4.0200819932383203e+00  1.5830052163435302e+00
-   29 -1.3126000191360121e+00 -3.5962518039484110e+00  2.2746342468738372e+00
+    1 -2.7045514660423325e-01  2.4919366600449733e+00 -1.6697231639531507e-01
+    2  3.1000084135335193e-01  2.9645912303343991e+00 -8.5463206395936475e-01
+    3 -7.0397943335818880e-01  1.2305810523260226e+00 -6.2776977494480968e-01
+    4 -1.5818284818588833e+00  1.4850714726761622e+00 -1.2538699508869366e+00
+    5 -9.0720735536750730e-01  9.2652311870881010e-01  3.9954248474779297e-01
+    6  2.4831612077180826e-01  2.8312998598620581e-01 -1.2314234208099035e+00
+    7  3.4143432145485658e-01 -2.2646550480708717e-02 -2.5292291412289485e+00
+    8  1.1743655769886039e+00 -4.8863573859247217e-01 -6.3783597964106820e-01
+    9  1.3800803748715951e+00 -2.5274721986531667e-01  2.8353956705790218e-01
+   10  2.0510864147345527e+00 -1.4605128263713651e+00 -9.8323665039331498e-01
+   11  1.7878396739201072e+00 -1.9926579680652934e+00 -1.8890577068286438e+00
+   12  3.0063280485262682e+00 -4.9013506205958607e-01 -1.6231897745485795e+00
+   13  4.0517059148826196e+00 -8.9225492586105981e-01 -1.6400002853466527e+00
+   14  2.6067556451864973e+00 -4.1789236780812949e-01 -2.6634004714578920e+00
+   15  2.9696053942689340e+00  5.5422609386529809e-01 -1.2342020619448599e+00
+   16  2.6747224655532205e+00 -2.4126238070421215e+00 -2.3433759666701557e-02
+   17  2.2153701802770058e+00 -2.0899272946638008e+00  1.1963135022288505e+00
+   18  2.1369701704036461e+00  3.0158507413784363e+00 -3.5179348337072978e+00
+   19  1.5355837135394632e+00  2.6255292354749651e+00 -4.2353987771402171e+00
+   20  2.7727573003740993e+00  3.6923910441184606e+00 -3.9330842453158126e+00
+   21  4.9040128073779838e+00 -4.0752348170721300e+00 -3.6210314709713383e+00
+   22  4.3582355554508565e+00 -4.2126119427059994e+00 -4.4612844196303154e+00
+   23  5.7439382849363732e+00 -3.5821957939239444e+00 -3.8766361295956120e+00
+   24  2.0689243582383923e+00  3.1513346907508031e+00  3.1550389751044130e+00
+   25  1.3045351331268087e+00  3.2665125705965665e+00  2.5111855257113618e+00
+   26  2.5809237402701828e+00  4.0117602605517018e+00  3.2212060528784647e+00
+   27 -1.9611343130326251e+00 -4.3563411931375260e+00  2.1098293115519637e+00
+   28 -2.7473562684514818e+00 -4.0200819932384704e+00  1.5830052163435808e+00
+   29 -1.3126000191358462e+00 -3.5962518039486921e+00  2.2746342468738376e+00
 run_vel: ! |2
-    1  8.1727799799441551e-03  1.6773171346479498e-02  4.7791658662457619e-03
-    2  5.4195488166242462e-03  6.5417253116750503e-03 -1.4101336509904706e-03
-    3 -8.2223992085164246e-03 -1.2908451784809975e-02 -4.0945960825392183e-03
-    4 -3.7699737621353186e-03 -6.5732339099368641e-03 -1.1186165990462573e-03
-    5 -1.1021432529769989e-02 -9.8900600342308066e-03 -2.8408577395243402e-03
-    6 -3.9676605755577875e-02  4.6817208693894503e-02  3.7148485968758402e-02
-    7  9.1033903828574569e-04 -1.0128523335196111e-02 -5.1568251845436980e-02
-    8  7.9064705135345748e-03 -3.3507235864772382e-03  3.4557097186682206e-02
-    9  1.5644176974450778e-03  3.7365545213281916e-03  1.5047408817898655e-02
-   10  2.9201446823370270e-02 -2.9249578721348601e-02 -1.5018077430999392e-02
-   11 -4.7835961499775063e-03 -3.7481385151954837e-03 -2.3464104148495902e-03
-   12  2.2696452071679614e-03 -3.4774155893559008e-04 -3.0640770423525257e-03
-   13  2.7531740460470166e-03  5.8171061608719103e-03 -7.9467454050767680e-04
-   14  3.5246182390652257e-03 -5.7939995598917460e-03 -3.9478431188056783e-03
-   15 -1.8547943544027830e-03 -5.8554729976774897e-03  6.2938485111532208e-03
-   16  1.8681499978038456e-02 -1.3262466211006751e-02 -4.5638651456391420e-02
-   17 -1.2896269973838886e-02  9.7527665158999004e-03  3.7296535364672513e-02
-   18 -8.0065796043573602e-04 -8.6270472784857216e-04 -1.4483040597982864e-03
-   19  1.2452390821689194e-03 -2.5061097122815435e-03  7.2998631031035615e-03
-   20  3.5930057864791303e-03  3.6938851570931927e-03  3.2322732168550625e-03
-   21 -1.4689219756961087e-03 -2.7352107824530806e-04  7.0581625180889649e-04
-   22 -7.0694199165145062e-03 -4.2577148692717554e-03  2.8079117911323321e-04
-   23  6.0446963236685256e-03 -1.4000131545098763e-03  2.5819754799379711e-03
-   24  3.1926367400896563e-04 -9.9445663445895099e-04  1.4999996220927227e-04
-   25  1.3789753472275083e-04 -4.4335894812290054e-03 -8.1808138555694750e-04
-   26  2.0485904026313513e-03  2.7813358637372391e-03  4.3245727137078242e-03
-   27  4.5604120258846295e-04 -1.0305523038990200e-03  2.1188058429346654e-04
-   28 -6.2544520868040715e-03  1.4127711161841167e-03 -1.8429821879802923e-03
-   29  6.4110631528576680e-04  3.1273432717073592e-03  3.7253671106756733e-03
+    1  8.1742887450585739e-03  1.7228249520172705e-02  4.7636200154285678e-03
+    2  5.3742131209134954e-03  8.5014084989938534e-03 -1.3734731162460402e-03
+    3 -8.2161778164033632e-03 -1.2869362708201489e-02 -4.0888375199228388e-03
+    4 -3.7787634477676642e-03 -5.2533470458882917e-03 -1.1161118587284771e-03
+    5 -1.1032293389383448e-02 -9.8863340104885598e-03 -2.8403367946737107e-03
+    6 -3.9677570612003256e-02  4.6816683666629423e-02  3.7148298982540365e-02
+    7  9.0938409416312202e-04 -1.0128522535253528e-02 -5.1568254916651068e-02
+    8  7.9194167018994642e-03 -3.3569176675024141e-03  3.4554033379153554e-02
+    9  1.5923285603331428e-03  3.7365113011970019e-03  1.5046752270197748e-02
+   10  2.9208357286776593e-02 -2.9353993769823783e-02 -1.5016704917306721e-02
+   11 -4.7465540645016645e-03 -4.2165276646841865e-03 -2.3412478153019894e-03
+   12  2.2980757077101510e-03 -3.5091405216452847e-04 -3.0640046931904290e-03
+   13  2.9148511000306786e-03  5.5851722208680194e-03 -7.9412268026523897e-04
+   14  3.5836019249020573e-03 -5.7936540681715965e-03 -3.9480663628116922e-03
+   15 -1.7778657432845671e-03 -5.8555598171606280e-03  6.2941335584716009e-03
+   16  1.8700222665862708e-02 -1.3473926436394508e-02 -4.5635589324539552e-02
+   17 -1.2883485803873765e-02  9.6240189248986089e-03  3.7294040194137568e-02
+   18 -8.0065796511591945e-04 -8.6270470075116407e-04 -1.4483040404113881e-03
+   19  1.2452390066448272e-03 -2.5061097760180838e-03  7.2998639311393438e-03
+   20  3.5930058446123790e-03  3.6938852063833996e-03  3.2322738498526673e-03
+   21 -1.4689219875639078e-03 -2.7352107061007723e-04  7.0581626870114592e-04
+   22 -7.0694199167938608e-03 -4.2577148689919644e-03  2.8079118009157448e-04
+   23  6.0446963229432490e-03 -1.4000131543898697e-03  2.5819754806854374e-03
+   24  3.1926367036916678e-04 -9.9445660295952466e-04  1.4999958504844645e-04
+   25  1.3789750016399599e-04 -4.4335894629157517e-03 -8.1808143179135507e-04
+   26  2.0485903999350758e-03  2.7813358672621209e-03  4.3245726820250576e-03
+   27  4.5604120926159787e-04 -1.0305523058923018e-03  2.1188058299333266e-04
+   28 -6.2544520867115292e-03  1.4127711158545754e-03 -1.8429821878482673e-03
+   29  6.4110631563933543e-04  3.1273432711488012e-03  3.7253671106878979e-03
 ...

From 755fdc5986149e6cf12c53fd39e4aed24ce7b776 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 00:07:01 -0400
Subject: [PATCH 045/336] fix false negative floating point test

---
 unittest/force-styles/test_main.h | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h
index 8199537c39..6bcb24fb96 100644
--- a/unittest/force-styles/test_main.h
+++ b/unittest/force-styles/test_main.h
@@ -28,13 +28,13 @@ extern std::string INPUT_FOLDER;
 // convenience method to write out common entries
 void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *version);
 
-#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps)                \
-    do {                                                      \
-        const double diff = fabs(val1 - val2);                \
-        const double div  = std::min(fabs(val1), fabs(val2)); \
-        const double err  = (div == 0.0) ? diff : diff / div; \
-        stats.add(err);                                       \
-        EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps);   \
+#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps)                  \
+    do {                                                        \
+        const double diff = fabs(val1 - val2);                  \
+        const double div  = std::min(fabs(val1), fabs(val2));   \
+        const double err = (div<DBL_EPSILON) ? diff : diff/div; \
+        stats.add(err);                                         \
+        EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps);     \
     } while (0);
 
 void EXPECT_STRESS(const std::string &name, double *stress, const stress_t &expected_stress,

From c8c9e34e2de9da66a9d6c68325c1f914fe778772 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 01:51:26 -0400
Subject: [PATCH 046/336] significant rewrite, all 3 tests pass

---
 src/KOKKOS/fix_efield_kokkos.cpp | 346 ++++++++++++++++---------------
 src/KOKKOS/fix_efield_kokkos.h   |  47 ++---
 src/fix_efield.cpp               |   4 +-
 src/fix_efield.h                 |   2 +-
 4 files changed, 199 insertions(+), 200 deletions(-)

diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp
index 4009773982..c009b129ae 100644
--- a/src/KOKKOS/fix_efield_kokkos.cpp
+++ b/src/KOKKOS/fix_efield_kokkos.cpp
@@ -13,22 +13,23 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Trung Nguyen (U Chicago)
+   Contributing authors: Trung Nguyen (U Chicago)
+                         Mitch Murphy (alphataubio@gmail.com)
 ------------------------------------------------------------------------- */
 
 #include "fix_efield_kokkos.h"
 
 #include "atom_kokkos.h"
-#include "update.h"
-#include "modify.h"
-#include "domain_kokkos.h"
-#include "region.h"
-#include "input.h"
-#include "variable.h"
-#include "memory_kokkos.h"
-#include "error.h"
 #include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "error.h"
+#include "input.h"
 #include "kokkos_base.h"
+#include "memory_kokkos.h"
+#include "modify_kokkos.h"
+#include "region.h"
+#include "update.h"
+#include "variable.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -43,13 +44,17 @@ FixEfieldKokkos<DeviceType>::FixEfieldKokkos(LAMMPS *lmp, int narg, char **arg)
 {
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
+  domainKK = (DomainKokkos *) domain;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
 
   memory->destroy(efield);
   memoryKK->create_kokkos(k_efield,efield,maxatom,4,"efield:efield");
-  d_efield = k_efield.view<DeviceType>();
+  d_efield = k_efield.template view<DeviceType>();
+
+  memoryKK->create_kokkos(k_fsum,fsum,4,"efield:fsum");
+  d_fsum = k_fsum.template view<DeviceType>();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -60,7 +65,8 @@ FixEfieldKokkos<DeviceType>::~FixEfieldKokkos()
   if (copymode) return;
 
   memoryKK->destroy_kokkos(k_efield,efield);
-  efield = nullptr;
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+  memoryKK->destroy_kokkos(k_fsum,fsum);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -68,6 +74,7 @@ FixEfieldKokkos<DeviceType>::~FixEfieldKokkos()
 template<class DeviceType>
 void FixEfieldKokkos<DeviceType>::init()
 {
+
   FixEfield::init();
 
   if (utils::strmatch(update->integrate_style,"^respa"))
@@ -77,17 +84,29 @@ void FixEfieldKokkos<DeviceType>::init()
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-void FixEfieldKokkos<DeviceType>::post_force(int /*vflag*/)
+void FixEfieldKokkos<DeviceType>::post_force(int vflag)
 {
+
   atomKK->sync(execution_space, X_MASK | F_MASK | Q_MASK | IMAGE_MASK | MASK_MASK);
 
-  x = atomKK->k_x.view<DeviceType>();
-  f = atomKK->k_f.view<DeviceType>();
-  q = atomKK->k_q.view<DeviceType>();
-  image = atomKK->k_image.view<DeviceType>();
-  mask = atomKK->k_mask.view<DeviceType>();
+  d_x = atomKK->k_x.template view<DeviceType>();
+  d_f = atomKK->k_f.template view<DeviceType>();
+  d_q = atomKK->k_q.template view<DeviceType>();
+  d_image = atomKK->k_image.template view<DeviceType>();
+  d_mask = atomKK->k_mask.template view<DeviceType>();
+  int nlocal = atomKK->nlocal;
 
-  int nlocal = atom->nlocal;
+  // virial setup
+
+  v_init(vflag);
+
+  // reallocate per-atom arrays if necessary
+
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"efield:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
 
   // update region if necessary
 
@@ -111,54 +130,22 @@ void FixEfieldKokkos<DeviceType>::post_force(int /*vflag*/)
     d_efield = k_efield.view<DeviceType>();
   }
 
-  fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0;
-  double_4 fsum_kk;
+
   force_flag = 0;
+  double result[10] = {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0};
+
 
   if (varflag == CONSTANT) {
+
+    // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) [ndtrung81 (2023/08)]
+
+    // i tested it on kokkos-omp and it works, might have been
+    // a bug in DomainKokkos that's been fixed since.
+    // FIXME: test on kokkos-gpu
+    // [alphataubio (2024/08)]
+
     copymode = 1;
-
-    // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below)
-    //Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant>(0,nlocal),*this,fsum_kk);
-
-    {
-    // local variables for lambda capture
-    auto prd = Few<double,3>(domain->prd);
-    auto h = Few<double,6>(domain->h);
-    auto triclinic = domain->triclinic;
-    auto l_ex = ex;
-    auto l_ey = ey;
-    auto l_ez = ez;
-
-    auto l_x = x;
-    auto l_q = q;
-    auto l_f = f;
-    auto l_mask = mask;
-    auto l_image = image;
-    auto l_groupbit = groupbit;
-
-    Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, double_4& fsum_kk) {
-      if (l_mask[i] & l_groupbit) {
-        Few<double,3> x_i;
-        x_i[0] = l_x(i,0);
-        x_i[1] = l_x(i,1);
-        x_i[2] = l_x(i,2);
-        auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,l_image(i));
-        auto qtmp = l_q(i);
-        auto fx = qtmp * l_ex;
-        auto fy = qtmp * l_ey;
-        auto fz = qtmp * l_ez;
-        l_f(i,0) += fx;
-        l_f(i,1) += fy;
-        l_f(i,2) += fz;
-        fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2];
-        fsum_kk.d1 += fx;
-        fsum_kk.d2 += fy;
-        fsum_kk.d3 += fz;
-      }
-    },fsum_kk);
-    }
-
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant>(0,nlocal),*this,result);
     copymode = 0;
 
   // variable force, wrap with clear/add
@@ -167,144 +154,159 @@ void FixEfieldKokkos<DeviceType>::post_force(int /*vflag*/)
 
     atomKK->sync(Host,ALL_MASK); // this can be removed when variable class is ported to Kokkos
 
-    modify->clearstep_compute();
-
-    if (xstyle == EQUAL) ex = input->variable->compute_equal(xvar);
-    else if (xstyle == ATOM)
-      input->variable->compute_atom(xvar,igroup,&efield[0][0],4,0);
-    if (ystyle == EQUAL) ey = input->variable->compute_equal(yvar);
-    else if (ystyle == ATOM)
-      input->variable->compute_atom(yvar,igroup,&efield[0][1],4,0);
-    if (zstyle == EQUAL) ez = input->variable->compute_equal(zvar);
-    else if (zstyle == ATOM)
-      input->variable->compute_atom(zvar,igroup,&efield[0][2],4,0);
-
-    modify->addstep_compute(update->ntimestep + 1);
+    FixEfield::update_efield_variables();
 
     if (varflag == ATOM) {  // this can be removed when variable class is ported to Kokkos
       k_efield.modify<LMPHostType>();
       k_efield.sync<DeviceType>();
     }
 
+    // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) [ndtrung81 (2023/08)]
+
+    // i tested it on kokkos-omp and it works, might have been
+    // a bug in DomainKokkos that's been fixed since.
+    // FIXME: test on kokkos-gpu
+    // [alphataubio (2024/08)]
+
     copymode = 1;
-    // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below)
-    //Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant>(0,nlocal),*this,fsum_kk);
-    {
-    // local variables for lambda capture
-    auto prd = Few<double,3>(domain->prd);
-    auto h = Few<double,6>(domain->h);
-    auto triclinic = domain->triclinic;
-    auto l_ex = ex;
-    auto l_ey = ey;
-    auto l_ez = ez;
-    auto l_d_efield = d_efield;
-
-    auto l_x = x;
-    auto l_q = q;
-    auto l_f = f;
-    auto l_mask = mask;
-    auto l_image = image;
-    auto l_groupbit = groupbit;
-    auto l_xstyle = xstyle;
-    auto l_ystyle = ystyle;
-    auto l_zstyle = zstyle;
-
-    Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, double_4& fsum_kk) {
-      if (l_mask[i] & l_groupbit) {
-        Few<double,3> x_i;
-        x_i[0] = l_x(i,0);
-        x_i[1] = l_x(i,1);
-        x_i[2] = l_x(i,2);
-        auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,l_image(i));
-        auto qtmp = l_q(i);
-        auto fx = qtmp * l_ex;
-        auto fy = qtmp * l_ey;
-        auto fz = qtmp * l_ez;
-        if (l_xstyle == ATOM) l_f(i,0) += qtmp * l_d_efield(i,0);
-        else if (l_xstyle) l_f(i,0) += fx;
-        if (l_ystyle == ATOM) l_f(i,1) += qtmp * l_d_efield(i,1);
-        else if (l_ystyle) l_f(i,1) += fy;
-        if (l_zstyle == ATOM) l_f(i,2) += qtmp * l_d_efield(i,2);
-        else if (l_zstyle) l_f(i,2) += fz;
-        fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2];
-        fsum_kk.d1 += fx;
-        fsum_kk.d2 += fy;
-        fsum_kk.d3 += fz;
-      }
-    },fsum_kk);
-    }
-
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant>(0,nlocal),*this,result);
     copymode = 0;
+
   }
 
+
   atomKK->modified(execution_space, F_MASK);
 
-  fsum[0] = fsum_kk.d0;
-  fsum[1] = fsum_kk.d1;
-  fsum[2] = fsum_kk.d2;
-  fsum[3] = fsum_kk.d3;
+  Kokkos::atomic_store(&(d_fsum[0]),result[0]);
+  Kokkos::atomic_store(&(d_fsum[1]),result[1]);
+  Kokkos::atomic_store(&(d_fsum[2]),result[2]);
+  Kokkos::atomic_store(&(d_fsum[3]),result[3]);
+  k_fsum.template modify<DeviceType>();
+  k_fsum.template sync<LMPHostType>();
+
+  if (vflag_global) {
+    virial[0] += result[4];
+    virial[1] += result[5];
+    virial[2] += result[6];
+    virial[3] += result[7];
+    virial[4] += result[8];
+    virial[5] += result[9];
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+
 }
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldConstant, const int &i, double_4& fsum_kk) const {
-  if (mask[i] & groupbit) {
+void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldConstant, const int &i, value_type result) const {
+  if (d_mask(i) & groupbit) {
     if (region && !d_match[i]) return;
 
-    auto prd = Few<double,3>(domain->prd);
-    auto h = Few<double,6>(domain->h);
-    auto triclinic = domain->triclinic;
     Few<double,3> x_i;
-    x_i[0] = x(i,0);
-    x_i[1] = x(i,1);
-    x_i[2] = x(i,2);
-    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
-    const F_FLOAT qtmp = q(i);
-    const F_FLOAT fx = qtmp * ex;
-    const F_FLOAT fy = qtmp * ey;
-    const F_FLOAT fz = qtmp * ez;
-    f(i,0) += fx;
-    f(i,1) += fy;
-    f(i,2) += fz;
-    // TODO: access to unwrap below crashes
-    fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2];
-    fsum_kk.d1 += fx;
-    fsum_kk.d2 += fy;
-    fsum_kk.d3 += fz;
+    x_i[0] = d_x(i,0);
+    x_i[1] = d_x(i,1);
+    x_i[2] = d_x(i,2);
+    auto unwrapKK = DomainKokkos::unmap(domainKK->prd,domainKK->h,
+      domainKK->triclinic,x_i,d_image(i));
+    const F_FLOAT fx = d_q(i) * ex;
+    const F_FLOAT fy = d_q(i) * ey;
+    const F_FLOAT fz = d_q(i) * ez;
+    d_f(i,0) += fx;
+    d_f(i,1) += fy;
+    d_f(i,2) += fz;
+    // TODO: access to unwrap below crashes [ndtrung81 (2023/08)]
+    // tested, works on kokkos-omp [alphataubio (2024/08)]
+    // changed to unwrapKK to avoid possible clash with base class unwrap
+    // FIXME: test on kokkos-gpu
+    result[0] -= fx * unwrapKK[0] + fy * unwrapKK[1] + fz * unwrapKK[2];
+    result[1] += fx;
+    result[2] += fy;
+    result[3] += fz;
+
+    if (evflag) {
+      double v[6];
+      v[0] = fx * unwrapKK[0];
+      v[1] = fy * unwrapKK[1];
+      v[2] = fz * unwrapKK[2];
+      v[3] = fx * unwrapKK[1];
+      v[4] = fx * unwrapKK[2];
+      v[5] = fy * unwrapKK[2];
+      v_tally(result, i, v);
+    }
+
   }
 }
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldNonConstant, const int &i, double_4& fsum_kk) const {
-  auto prd = Few<double,3>(domain->prd);
-  auto h = Few<double,6>(domain->h);
-  auto triclinic = domain->triclinic;
-  if (mask[i] & groupbit) {
+void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldNonConstant, const int &i, value_type result) const {
+  if (d_mask(i) & groupbit) {
     if (region && !d_match[i]) return;
-    Few<double,3> x_i;
-    x_i[0] = x(i,0);
-    x_i[1] = x(i,1);
-    x_i[2] = x(i,2);
-    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
-    const F_FLOAT qtmp = q[i];
-    const F_FLOAT fx = qtmp * ex;
-    const F_FLOAT fy = qtmp * ey;
-    const F_FLOAT fz = qtmp * ez;
-    if (xstyle == ATOM) f(i,0) += d_efield(i,0);
-    else if (xstyle) f(i,0) += fx;
-    if (ystyle == ATOM) f(i,1) += d_efield(i,1);
-    else if (ystyle) f(i,1) += fy;
-    if (zstyle == ATOM) f(i,2) += d_efield(i,2);
-    else if (zstyle) f(i,2) += fz;
-    // TODO: access to unwrap below crashes
-    fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2];
-    fsum_kk.d1 += fx;
-    fsum_kk.d2 += fy;
-    fsum_kk.d3 += fz;
+
+    F_FLOAT fx, fy, fz;
+
+    if (xstyle == ATOM) fx = qe2f * d_q(i) * d_efield(i,0);
+    else fx = d_q(i) * ex;
+    if (ystyle == ATOM) fy = qe2f * d_q(i) * d_efield(i,1);
+    else fy = d_q(i) * ey;
+    if (zstyle == ATOM) fz = qe2f * d_q(i) * d_efield(i,2);
+    else fz = d_q(i) * ez;
+
+    d_f(i,0) += fx;
+    d_f(i,1) += fy;
+    d_f(i,2) += fz;
+
+    result[1] += fx;
+    result[2] += fy;
+    result[3] += fz;
+
+    if (pstyle == ATOM) result[0] += qe2f * d_q(i) * d_efield(i,3);
+    else if (estyle == ATOM) result[0] += d_efield(i,3);
   }
 }
 
+/* ----------------------------------------------------------------------
+   tally virial into global and per-atom accumulators
+   i = local index of atom
+   v = total virial for the interaction
+   increment global virial by v
+   increment per-atom virial by v
+   this method can be used when fix computes forces in post_force()
+   and the force depends on a distance to some external object
+     e.g. fix wall/lj93: compute virial only on owned atoms
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixEfieldKokkos<DeviceType>::v_tally(value_type result, int i, double *v) const
+{
+
+  if (vflag_global) {
+    result[4] += v[0];
+    result[5] += v[1];
+    result[6] += v[2];
+    result[7] += v[3];
+    result[8] += v[4];
+    result[9] += v[5];
+  }
+
+  if (vflag_atom) {
+    Kokkos::atomic_add(&(d_vatom(i,0)),v[0]);
+    Kokkos::atomic_add(&(d_vatom(i,1)),v[1]);
+    Kokkos::atomic_add(&(d_vatom(i,2)),v[2]);
+    Kokkos::atomic_add(&(d_vatom(i,3)),v[3]);
+    Kokkos::atomic_add(&(d_vatom(i,4)),v[4]);
+    Kokkos::atomic_add(&(d_vatom(i,5)),v[5]);
+  }
+
+}
+
+
 namespace LAMMPS_NS {
 template class FixEfieldKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
diff --git a/src/KOKKOS/fix_efield_kokkos.h b/src/KOKKOS/fix_efield_kokkos.h
index d159473d1d..fd940d8028 100644
--- a/src/KOKKOS/fix_efield_kokkos.h
+++ b/src/KOKKOS/fix_efield_kokkos.h
@@ -28,32 +28,14 @@ FixStyle(efield/kk/host,FixEfieldKokkos<LMPHostType>);
 
 namespace LAMMPS_NS {
 
-struct e_double_4 {
-  double d0, d1, d2, d3;
-  KOKKOS_INLINE_FUNCTION
-  e_double_4() {
-    d0 = d1 = d2 = d3 = 0.0;
-  }
-  KOKKOS_INLINE_FUNCTION
-  e_double_4& operator+=(const e_double_4 &rhs) {
-    d0 += rhs.d0;
-    d1 += rhs.d1;
-    d2 += rhs.d2;
-    d3 += rhs.d3;
-    return *this;
-  }
-};
-typedef e_double_4 double_4;
-
 struct TagFixEfieldConstant{};
-
 struct TagFixEfieldNonConstant{};
 
 template<class DeviceType>
 class FixEfieldKokkos : public FixEfield {
  public:
   typedef DeviceType device_type;
-  typedef double_4 value_type;
+  typedef double value_type[];
   typedef ArrayTypes<DeviceType> AT;
 
   FixEfieldKokkos(class LAMMPS *, int, char **);
@@ -62,21 +44,34 @@ class FixEfieldKokkos : public FixEfield {
   void post_force(int) override;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagFixEfieldConstant, const int&, double_4&) const;
+  void operator()(TagFixEfieldConstant, const int&, value_type) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagFixEfieldNonConstant, const int&, double_4&) const;
+  void operator()(TagFixEfieldNonConstant, const int&, value_type) const;
+
+  const int value_count = 10;
 
  private:
+  class DomainKokkos *domainKK;
+
   DAT::tdual_ffloat_2d k_efield;
   typename AT::t_ffloat_2d_randomread d_efield;
   typename AT::t_int_1d d_match;
 
-  typename AT::t_x_array_randomread x;
-  typename AT::t_float_1d_randomread q;
-  typename AT::t_f_array f;
-  typename AT::t_imageint_1d_randomread image;
-  typename AT::t_int_1d_randomread mask;
+  typename AT::t_x_array_randomread d_x;
+  typename AT::t_float_1d_randomread d_q;
+  typename AT::t_f_array d_f;
+  typename AT::t_imageint_1d_randomread d_image;
+  typename AT::t_int_1d_randomread d_mask;
+
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_virial_array d_vatom;
+
+  typename AT::tdual_ffloat_1d k_fsum;
+  typename AT::t_ffloat_1d d_fsum;
+
+  KOKKOS_INLINE_FUNCTION
+  void v_tally(value_type, int, double*) const;
 };
 
 }
diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp
index 81be66b3e3..b0abee6d0f 100644
--- a/src/fix_efield.cpp
+++ b/src/fix_efield.cpp
@@ -56,6 +56,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
   ilevel_respa = 0;
   energy_global_flag = 1;
   virial_global_flag = virial_peratom_flag = 1;
+  fsum = new double[4];
 
   qe2f = force->qe2f;
   xstyle = ystyle = zstyle = estyle = pstyle = NONE;
@@ -311,7 +312,6 @@ void FixEfield::post_force(int vflag)
   double **x = atom->x;
   double fx, fy, fz;
   double v[6], unwrap[3];
-  ;
 
   // constant efield
 
@@ -508,4 +508,6 @@ void FixEfield::update_efield_variables()
   else if (estyle == ATOM) input->variable->compute_atom(evar, igroup, &efield[0][3], 4, 0);
 
   modify->addstep_compute(update->ntimestep + 1);
+
 }
+
diff --git a/src/fix_efield.h b/src/fix_efield.h
index 72fd204898..df6b336e4c 100644
--- a/src/fix_efield.h
+++ b/src/fix_efield.h
@@ -59,7 +59,7 @@ class FixEfield : public Fix {
   double **efield;
 
   int force_flag;
-  double fsum[4], fsum_all[4];
+  double *fsum, fsum_all[4]; // need fsum double*, not double[] for kokkos dual view
   void update_efield_variables();
 };
 }    // namespace LAMMPS_NS

From 84afef94f656d6dbe1dfd983f20b31b2ebc52aa7 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 01:52:15 -0400
Subject: [PATCH 047/336] added "fix_modify test virial yes" and regenerated
 yaml files

---
 .../tests/fix-timestep-efield_const.yaml      | 56 +++++++++--------
 .../tests/fix-timestep-efield_region.yaml     | 54 +++++++++--------
 .../tests/fix-timestep-efield_variable.yaml   | 60 ++++++++++---------
 3 files changed, 91 insertions(+), 79 deletions(-)

diff --git a/unittest/force-styles/tests/fix-timestep-efield_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_const.yaml
index cd813997e2..ad1e441e7b 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_const.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:58 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sat Aug  3 22:30:45 2024
 epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
@@ -10,8 +11,11 @@ pre_commands: ! ""
 post_commands: ! |
   fix move all nve
   fix test solute efield 0.0 -0.1 0.1
+  fix_modify test virial yes
 input_file: in.fourmol
 natoms: 29
+run_stress: ! |2-
+   0.0000000000000000e+00  3.1221533030312409e-01 -2.8129669718847106e-01  0.0000000000000000e+00  0.0000000000000000e+00  2.8129669718847106e-01
 global_scalar: -0.030918633114652927
 global_vector: ! |-
   3 0 -2.220446049250313e-16 2.220446049250313e-16
@@ -46,33 +50,33 @@ run_pos: ! |2
    28 -2.7473562684513779e+00 -4.0200819932379650e+00  1.5830052163433976e+00
    29 -1.3126000191359843e+00 -3.5962518039484861e+00  2.2746342468738585e+00
 run_vel: ! |2
-    1  8.1658312222614663e-03  1.6575957150422167e-02  4.7291974403202448e-03
-    2  5.4638876708023821e-03  5.0404029111476506e-03 -1.3039774181753307e-03
-    3 -8.2285460105815302e-03 -1.2921801247052923e-02 -4.0992611431015756e-03
-    4 -3.7708744841912487e-03 -6.6156123307326833e-03 -1.0763844399678132e-03
-    5 -1.1020911952034354e-02 -9.9319392840069663e-03 -2.7996700321696274e-03
+    1  8.1658312222614663e-03  1.6575957150422167e-02  4.7291974403202422e-03
+    2  5.4638876708023821e-03  5.0404029111476524e-03 -1.3039774181753297e-03
+    3 -8.2285460105815285e-03 -1.2921801247052927e-02 -4.0992611431015730e-03
+    4 -3.7708744841912487e-03 -6.6156123307326850e-03 -1.0763844399678134e-03
+    5 -1.1020911952034355e-02 -9.9319392840069645e-03 -2.7996700321696287e-03
     6 -3.9693502572798259e-02  4.6742328405570736e-02  3.7202597389078947e-02
-    7  9.0976114937484250e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
-    8  7.9254327404120941e-03 -3.2975389442540595e-03  3.4504402492869846e-02
-    9  1.5591017009909064e-03  3.5830453659612422e-03  1.5180501660659096e-02
+    7  9.0976114937484228e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
+    8  7.9254327404120941e-03 -3.2975389442540604e-03  3.4504402492869859e-02
+    9  1.5591017009909053e-03  3.5830453659612426e-03  1.5180501660659096e-02
    10  2.9199490526855283e-02 -2.9258641689434338e-02 -1.5005297297757594e-02
-   11 -4.7836605087433386e-03 -3.7914729059920198e-03 -2.3035595838662840e-03
-   12  2.2697954637435859e-03 -3.0717924023358485e-04 -3.1050775042142892e-03
-   13  2.7523035532740596e-03  5.7750272572237955e-03 -7.5235664623991166e-04
-   14  3.5240740939544214e-03 -5.8353371764581791e-03 -3.9081837862824593e-03
+   11 -4.7836605087433395e-03 -3.7914729059920194e-03 -2.3035595838662840e-03
+   12  2.2697954637435872e-03 -3.0717924023358680e-04 -3.1050775042142913e-03
+   13  2.7523035532740596e-03  5.7750272572237955e-03 -7.5235664623990917e-04
+   14  3.5240740939544192e-03 -5.8353371764581765e-03 -3.9081837862824575e-03
    15 -1.8549049501666087e-03 -5.8961708769767604e-03  6.3361117899020467e-03
    16  1.8685917131732017e-02 -1.3347834929626302e-02 -4.5570644533488594e-02
    17 -1.2900152726318757e-02  9.8178161596953993e-03  3.7244993882472807e-02
-   18 -8.0065793345388101e-04 -8.6270471230818341e-04 -1.4483040707563421e-03
-   19  1.2452390842995829e-03 -2.5061097113172779e-03  7.2998631014686054e-03
-   20  3.5930060230102141e-03  3.6938860309017889e-03  3.2322732690523012e-03
-   21 -1.4689220346471620e-03 -2.7352130047668410e-04  7.0581623957410638e-04
-   22 -7.0694199254063778e-03 -4.2577148925930248e-03  2.8079117595076618e-04
-   23  6.0446963119010697e-03 -1.4000131615444645e-03  2.5819754845290274e-03
-   24  3.1926368357822996e-04 -9.9445664356196447e-04  1.4999997179198298e-04
-   25  1.3789755154241975e-04 -4.4335894822910855e-03 -8.1808135929846665e-04
-   26  2.0485904038928891e-03  2.7813358638196055e-03  4.3245727151208667e-03
-   27  4.5604119916965464e-04 -1.0305523051824380e-03  2.1188058452236590e-04
-   28 -6.2544520862769975e-03  1.4127711175481057e-03 -1.8429821884839938e-03
-   29  6.4110631531126019e-04  3.1273432715248138e-03  3.7253671107199712e-03
+   18 -8.0065793345388101e-04 -8.6270471230818330e-04 -1.4483040707563431e-03
+   19  1.2452390842995818e-03 -2.5061097113172792e-03  7.2998631014686071e-03
+   20  3.5930060230102141e-03  3.6938860309017889e-03  3.2322732690523034e-03
+   21 -1.4689220346471620e-03 -2.7352130047668405e-04  7.0581623957410638e-04
+   22 -7.0694199254063787e-03 -4.2577148925930248e-03  2.8079117595076618e-04
+   23  6.0446963119010697e-03 -1.4000131615444645e-03  2.5819754845290278e-03
+   24  3.1926368357822991e-04 -9.9445664356196447e-04  1.4999997179198287e-04
+   25  1.3789755154241959e-04 -4.4335894822910855e-03 -8.1808135929846654e-04
+   26  2.0485904038928895e-03  2.7813358638196051e-03  4.3245727151208667e-03
+   27  4.5604119916965442e-04 -1.0305523051824363e-03  2.1188058452236553e-04
+   28 -6.2544520862769983e-03  1.4127711175481021e-03 -1.8429821884839938e-03
+   29  6.4110631531126225e-04  3.1273432715248112e-03  3.7253671107199729e-03
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-efield_region.yaml b/unittest/force-styles/tests/fix-timestep-efield_region.yaml
index 425715662f..d0770a1ab8 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_region.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_region.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:58 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sat Aug  3 05:18:10 2024
 epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
@@ -11,8 +12,11 @@ post_commands: ! |
   region half block 0 EDGE EDGE EDGE EDGE EDGE
   fix move all nve
   fix test solute efield 0.1 0.1 0.1 region half
+  fix_modify test virial yes
 input_file: in.fourmol
 natoms: 29
+run_stress: ! |2-
+   1.1952991612400572e+00  1.9458378941195973e+00 -3.1399685374218067e-01  1.9458378941195973e+00 -3.1399685374218067e-01 -3.1399685374218067e-01
 global_scalar: -2.8271402016174743
 global_vector: ! |-
   3 0.714877019 0.714877019 0.714877019
@@ -47,33 +51,33 @@ run_pos: ! |2
    28 -2.7473562684514778e+00 -4.0200819932382421e+00  1.5830052163435122e+00
    29 -1.3126000191360516e+00 -3.5962518039482134e+00  2.2746342468738145e+00
 run_vel: ! |2
-    1  8.1708759711752958e-03  1.6517639874638803e-02  4.7902879389058383e-03
-    2  5.5964331165928010e-03  5.3239383069183174e-03 -1.2861059284729379e-03
-    3 -8.2292637161143385e-03 -1.2926128087381868e-02 -4.0984161443673190e-03
+    1  8.1708759711752975e-03  1.6517639874638803e-02  4.7902879389058340e-03
+    2  5.5964331165928010e-03  5.3239383069183226e-03 -1.2861059284729340e-03
+    3 -8.2292637161143403e-03 -1.2926128087381868e-02 -4.0984161443673173e-03
     4 -3.7697526145864203e-03 -6.5725127853647532e-03 -1.1187560499435428e-03
-    5 -1.1022006462580933e-02 -9.8906385073934400e-03 -2.8410749782010374e-03
+    5 -1.1022006462580933e-02 -9.8906385073934400e-03 -2.8410749782010383e-03
     6 -3.9598958324881833e-02  4.6903198210396124e-02  3.7196915155023061e-02
-    7  8.4653619788661286e-04 -1.0186461918106198e-02 -5.1609252834488979e-02
+    7  8.4653619788661264e-04 -1.0186461918106198e-02 -5.1609252834488979e-02
     8  7.8471683791752362e-03 -3.4193297369123185e-03  3.4507457170165158e-02
-    9  1.7075694205393060e-03  3.8777304373514634e-03  1.5162863367694195e-02
+    9  1.7075694205393051e-03  3.8777304373514639e-03  1.5162863367694195e-02
    10  2.9215614627888371e-02 -2.9240701545949585e-02 -1.5006701597915331e-02
-   11 -4.7405866731533054e-03 -3.7068192956066894e-03 -2.3045121721450906e-03
-   12  2.2290126422970882e-03 -3.8809497069252936e-04 -3.1047965880797871e-03
-   13  2.7935114371385656e-03  5.8586940588092199e-03 -7.5304481929041526e-04
-   14  3.5665654501702681e-03 -5.7512922858593447e-03 -3.9089424767000339e-03
-   15 -1.8139594485811785e-03 -5.8166150528014193e-03  6.3351631624150211e-03
+   11 -4.7405866731533063e-03 -3.7068192956066894e-03 -2.3045121721450897e-03
+   12  2.2290126422970895e-03 -3.8809497069252735e-04 -3.1047965880797879e-03
+   13  2.7935114371385635e-03  5.8586940588092181e-03 -7.5304481929041461e-04
+   14  3.5665654501702677e-03 -5.7512922858593447e-03 -3.9089424767000365e-03
+   15 -1.8139594485811841e-03 -5.8166150528014202e-03  6.3351631624150228e-03
    16  1.8770941362463107e-02 -1.3183631365002509e-02 -4.5573108750104258e-02
    17 -1.2963606226862703e-02  9.6937549225388098e-03  3.7247063085491160e-02
-   18 -8.0065796921844994e-04 -8.6270475993526386e-04 -1.4483040616159765e-03
-   19  1.2452390834561400e-03 -2.5061097124141904e-03  7.2998631012995028e-03
-   20  3.5930060224885880e-03  3.6938860305007859e-03  3.2322732691378846e-03
-   21 -1.4689220363177679e-03 -2.7352129611332704e-04  7.0581624058295520e-04
-   22 -7.0694199254319476e-03 -4.2577148923730610e-03  2.8079117602693740e-04
-   23  6.0446963117453019e-03 -1.4000131613672311e-03  2.5819754846776472e-03
-   24  3.1926367807141095e-04 -9.9445664297286387e-04  1.4999997144977533e-04
-   25  1.3789754489252400e-04 -4.4335894881614539e-03 -8.1808136766960723e-04
-   26  2.0485904035389413e-03  2.7813358635286672e-03  4.3245727149205113e-03
-   27  4.5604120798143971e-04 -1.0305522996113419e-03  2.1188058145416930e-04
-   28 -6.2544520867286501e-03  1.4127711163405999e-03 -1.8429821880090427e-03
-   29  6.4110631523949934e-04  3.1273432721623264e-03  3.7253671106301819e-03
+   18 -8.0065796921844994e-04 -8.6270475993526386e-04 -1.4483040616159767e-03
+   19  1.2452390834561398e-03 -2.5061097124141909e-03  7.2998631012995037e-03
+   20  3.5930060224885880e-03  3.6938860305007859e-03  3.2322732691378851e-03
+   21 -1.4689220363177679e-03 -2.7352129611332672e-04  7.0581624058295423e-04
+   22 -7.0694199254319502e-03 -4.2577148923730627e-03  2.8079117602693848e-04
+   23  6.0446963117453028e-03 -1.4000131613672311e-03  2.5819754846776498e-03
+   24  3.1926367807141078e-04 -9.9445664297286344e-04  1.4999997144977506e-04
+   25  1.3789754489252368e-04 -4.4335894881614556e-03 -8.1808136766960712e-04
+   26  2.0485904035389417e-03  2.7813358635286672e-03  4.3245727149205113e-03
+   27  4.5604120798143960e-04 -1.0305522996113417e-03  2.1188058145416919e-04
+   28 -6.2544520867286509e-03  1.4127711163405992e-03 -1.8429821880090427e-03
+   29  6.4110631523949977e-04  3.1273432721623255e-03  3.7253671106301819e-03
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml
index 6fa0a5c3a6..7680373091 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:58 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sat Aug  3 05:18:19 2024
 epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
@@ -15,8 +16,11 @@ post_commands: ! |
   variable zforce equal 0.1*step/10.0
   fix move all nve
   fix test solute efield v_xforce 0.0 v_zforce
+  fix_modify test virial yes
 input_file: in.fourmol
 natoms: 29
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 global_scalar: 0
 global_vector: ! |-
   3 10.275935322301738 0 -1.1102230246251565e-16
@@ -51,33 +55,33 @@ run_pos: ! |2
    28 -2.7473562684520521e+00 -4.0200819932381933e+00  1.5830052163436978e+00
    29 -1.3126000191401406e+00 -3.5962518039484013e+00  2.2746342468762424e+00
 run_vel: ! |2
-    1  8.3523967935972103e-03  1.6515254595637210e-02  4.7615576657187714e-03
-    2  5.8941247186566573e-03  5.1722227122822807e-03 -1.3701427920021986e-03
-    3 -8.2167795197999119e-03 -1.2923450588576815e-02 -4.1004252694225585e-03
-    4 -4.4263651845063874e-03 -6.5742418325391832e-03 -1.0955970988773401e-03
-    5 -1.1398448905979295e-02 -9.8894689730743574e-03 -2.8263847809119743e-03
-    6 -3.9500939815668802e-02  4.6887414365051332e-02  3.7133775134254386e-02
-    7  6.9842523048380231e-04 -1.0129392818228253e-02 -5.1594363495221361e-02
-    8  7.2583991981464485e-03 -3.4658371736488846e-03  3.4580276362563396e-02
-    9  3.6026391644265426e-03  3.7375102720979521e-03  1.5034460098373481e-02
+    1  8.3523967935972103e-03  1.6515254595637210e-02  4.7615576657187705e-03
+    2  5.8941247186566573e-03  5.1722227122822824e-03 -1.3701427920021960e-03
+    3 -8.2167795197999154e-03 -1.2923450588576812e-02 -4.1004252694225567e-03
+    4 -4.4263651845063883e-03 -6.5742418325391884e-03 -1.0955970988773414e-03
+    5 -1.1398448905979295e-02 -9.8894689730743592e-03 -2.8263847809119748e-03
+    6 -3.9500939815668802e-02  4.6887414365051318e-02  3.7133775134254386e-02
+    7  6.9842523048380199e-04 -1.0129392818228253e-02 -5.1594363495221361e-02
+    8  7.2583991981464493e-03 -3.4658371736488855e-03  3.4580276362563389e-02
+    9  3.6026391644265400e-03  3.7375102720979530e-03  1.5034460098373481e-02
    10  2.9376323673810063e-02 -2.9204189651235765e-02 -1.4984527368425798e-02
-   11 -4.0094188700564755e-03 -3.7533811174124440e-03 -2.3323227192170864e-03
-   12  1.0565849247321684e-03 -3.4812418704811908e-04 -3.0814227273971736e-03
-   13  4.3770864839260621e-03  5.8265173175360025e-03 -7.6851845061108928e-04
-   14  4.6081612697984357e-03 -5.7771463173504857e-03 -3.9509511241893622e-03
-   15 -6.2134887575598864e-04 -5.8525914810640808e-03  6.3025497777745602e-03
+   11 -4.0094188700564764e-03 -3.7533811174124440e-03 -2.3323227192170856e-03
+   12  1.0565849247321719e-03 -3.4812418704811902e-04 -3.0814227273971723e-03
+   13  4.3770864839260621e-03  5.8265173175359990e-03 -7.6851845061108733e-04
+   14  4.6081612697984331e-03 -5.7771463173504831e-03 -3.9509511241893639e-03
+   15 -6.2134887575599298e-04 -5.8525914810640808e-03  6.3025497777745576e-03
    16  2.0803569505133360e-02 -1.3197664214971504e-02 -4.5435603305981419e-02
    17 -1.4238304956511698e-02  9.7135426337891535e-03  3.7140948224551232e-02
-   18 -8.0065803006974627e-04 -8.6270481571213244e-04 -1.4483040143169715e-03
-   19  1.2452390814642318e-03 -2.5061097171182860e-03  7.2998631074280762e-03
-   20  3.5930060197966501e-03  3.6938860290210949e-03  3.2322732711840547e-03
-   21 -1.4689220487945117e-03 -2.7352130624665958e-04  7.0581629574098927e-04
-   22 -7.0694199251650578e-03 -4.2577148930188916e-03  2.8079117843705611e-04
-   23  6.0446963110170554e-03 -1.4000131639167685e-03  2.5819754871353917e-03
-   24  3.1926366718644695e-04 -9.9445664582025264e-04  1.4999995653372725e-04
-   25  1.3789753947330381e-04 -4.4335894948247627e-03 -8.1808139114999815e-04
-   26  2.0485904025981279e-03  2.7813358628321202e-03  4.3245727135970882e-03
-   27  4.5604125878886070e-04 -1.0305522515611520e-03  2.1188057217212626e-04
-   28 -6.2544520876729867e-03  1.4127711164508190e-03 -1.8429821875256107e-03
-   29  6.4110630762061020e-04  3.1273432725177990e-03  3.7253671155107236e-03
+   18 -8.0065803006974627e-04 -8.6270481571213190e-04 -1.4483040143169730e-03
+   19  1.2452390814642303e-03 -2.5061097171182882e-03  7.2998631074280805e-03
+   20  3.5930060197966510e-03  3.6938860290210949e-03  3.2322732711840578e-03
+   21 -1.4689220487945117e-03 -2.7352130624665936e-04  7.0581629574098840e-04
+   22 -7.0694199251650578e-03 -4.2577148930188933e-03  2.8079117843705719e-04
+   23  6.0446963110170554e-03 -1.4000131639167685e-03  2.5819754871353930e-03
+   24  3.1926366718644685e-04 -9.9445664582025221e-04  1.4999995653372695e-04
+   25  1.3789753947330365e-04 -4.4335894948247653e-03 -8.1808139114999804e-04
+   26  2.0485904025981283e-03  2.7813358628321202e-03  4.3245727135970890e-03
+   27  4.5604125878886064e-04 -1.0305522515611514e-03  2.1188057217212599e-04
+   28 -6.2544520876729867e-03  1.4127711164508173e-03 -1.8429821875256107e-03
+   29  6.4110630762061150e-04  3.1273432725177981e-03  3.7253671155107249e-03
 ...

From 0e9a419593a11d1efe2b47574624c958cad0a04d Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 01:53:08 -0400
Subject: [PATCH 048/336] updated find_fix to get_fix_by_id for kokkos_omp test

---
 unittest/force-styles/test_fix_timestep.cpp | 61 ++++++++++-----------
 1 file changed, 30 insertions(+), 31 deletions(-)

diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index 579b91d215..4295cd902a 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -875,37 +875,38 @@ TEST(FixTimestep, kokkos_omp)
     EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
 
-    int ifix = lmp->modify->find_fix("test");
-    if (ifix < 0) {
+    auto *ifix = lmp->modify->get_fix_by_id("test");
+
+    if (!ifix) {
         FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
     } else {
-        Fix *fix = lmp->modify->fix[ifix];
-        if (fix->thermo_virial) {
-            EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress,
+
+        if (ifix->thermo_virial) {
+            EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress,
                           epsilon);
         }
 
         stats.reset();
         // global scalar
-        if (fix->scalar_flag) {
-            double value = fix->compute_scalar();
+        if (ifix->scalar_flag) {
+            double value = ifix->compute_scalar();
             EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
         }
 
         // global vector
-        if (fix->vector_flag) {
-            int num = fix->size_vector;
+        if (ifix->vector_flag) {
+            int num = ifix->size_vector;
             EXPECT_EQ(num, test_config.global_vector.size());
 
             for (int i = 0; i < num; ++i)
-                EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
+                EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
                                       epsilon);
         }
 
         // check t_target for thermostats
 
         int dim     = -1;
-        double *ptr = (double *)fix->extract("t_target", dim);
+        double *ptr = (double *)ifix->extract("t_target", dim);
         if ((ptr != nullptr) && (dim == 0)) {
             int ivar = lmp->input->variable->find("t_target");
             if (ivar >= 0) {
@@ -925,31 +926,30 @@ TEST(FixTimestep, kokkos_omp)
     EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
 
-    ifix = lmp->modify->find_fix("test");
-    if (ifix < 0) {
+    ifix = lmp->modify->get_fix_by_id("test");
+    if (!ifix) {
         FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
     } else {
-        Fix *fix = lmp->modify->fix[ifix];
-        if (fix->thermo_virial) {
-            EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress,
+        if (ifix->thermo_virial) {
+            EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress,
                           epsilon);
         }
 
         stats.reset();
 
         // global scalar
-        if (fix->scalar_flag) {
-            double value = fix->compute_scalar();
+        if (ifix->scalar_flag) {
+            double value = ifix->compute_scalar();
             EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
         }
 
         // global vector
-        if (fix->vector_flag) {
-            int num = fix->size_vector;
+        if (ifix->vector_flag) {
+            int num = ifix->size_vector;
             EXPECT_EQ(num, test_config.global_vector.size());
 
             for (int i = 0; i < num; ++i)
-                EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
+                EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
                                       epsilon);
         }
         if (print_stats && stats.has_data())
@@ -964,31 +964,30 @@ TEST(FixTimestep, kokkos_omp)
         EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
         EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
 
-        ifix = lmp->modify->find_fix("test");
-        if (ifix < 0) {
+        ifix = lmp->modify->get_fix_by_id("test");
+        if (!ifix) {
             FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
         } else {
-            Fix *fix = lmp->modify->fix[ifix];
-            if (fix->thermo_virial) {
-                EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress,
+            if (ifix->thermo_virial) {
+                EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress,
                               epsilon);
             }
 
             stats.reset();
 
             // global scalar
-            if (fix->scalar_flag) {
-                double value = fix->compute_scalar();
+            if (ifix->scalar_flag) {
+                double value = ifix->compute_scalar();
                 EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
             }
 
             // global vector
-            if (fix->vector_flag) {
-                int num = fix->size_vector;
+            if (ifix->vector_flag) {
+                int num = ifix->size_vector;
                 EXPECT_EQ(num, test_config.global_vector.size());
 
                 for (int i = 0; i < num; ++i)
-                    EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
+                    EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
                                           epsilon);
             }
             if (print_stats && stats.has_data())

From 298329dc747eeff48d13403e6c8e69d0ec7937b8 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 03:29:34 -0400
Subject: [PATCH 049/336] bugfix dilate option, test now passes

---
 src/KOKKOS/fix_nh_kokkos.cpp | 27 ++++++++++++++++++---------
 1 file changed, 18 insertions(+), 9 deletions(-)

diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 1b87b3c775..d9634b9d8b 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -50,6 +50,7 @@ template<class DeviceType>
 FixNHKokkos<DeviceType>::FixNHKokkos(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg)
 {
   kokkosable = 1;
+  atomKK = (AtomKokkos *)atom;
   domainKK = (DomainKokkos *) domain;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
 
@@ -289,7 +290,7 @@ void FixNHKokkos<DeviceType>::remap()
   double oldlo,oldhi;
   double expfac;
 
-  int nlocal = atom->nlocal;
+  int nlocal = atomKK->nlocal;
   double *h = domain->h;
 
   // omega is not used, except for book-keeping
@@ -298,13 +299,15 @@ void FixNHKokkos<DeviceType>::remap()
 
   // convert pertinent atoms and rigid bodies to lamda coords
 
-  domainKK->x2lamda(nlocal);
-  //if (allremap) domainKK->x2lamda(nlocal);
-  //else {
-  //  for (i = 0; i < nlocal; i++)
-  //    if (mask[i] & dilate_group_bit)
-  //      domain->x2lamda(x[i],x[i]);
-  //}
+  x = atomKK->k_x.template view<DeviceType>();
+
+  if (allremap) domainKK->x2lamda(nlocal);
+  else {
+    for ( int i = 0; i < nlocal; i++)
+      if (mask[i] & dilate_group_bit)
+        domainKK->x2lamda(&x(i,0), &x(i,0));
+  }
+  
 
   if (rfix.size() > 0)
     error->all(FLERR,"Cannot (yet) use rigid bodies with fix nh and Kokkos");
@@ -446,13 +449,19 @@ void FixNHKokkos<DeviceType>::remap()
 
   // convert pertinent atoms and rigid bodies back to box coords
 
-  domainKK->lamda2x(nlocal);
+  //domainKK->lamda2x(nlocal);
   //if (allremap) domainKK->lamda2x(nlocal);
   //else {
   //  for (i = 0; i < nlocal; i++)
   //    if (mask[i] & dilate_group_bit)
   //      domain->lamda2x(x[i],x[i]);
   //}
+  if (allremap) domainKK->lamda2x(nlocal);
+  else {
+    for ( int i = 0; i < nlocal; i++)
+      if (mask[i] & dilate_group_bit)
+        domainKK->lamda2x(&x(i,0), &x(i,0));
+  }
 
   // for (auto &ifix : rfix) ifix->deform(1);
 }

From 0ebb56e5e8ca3d16ed6fc09e8f56feda5b42f1a8 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 17:14:20 -0400
Subject: [PATCH 050/336] remove commented out code

---
 src/KOKKOS/fix_nh_kokkos.cpp | 7 -------
 1 file changed, 7 deletions(-)

diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index d9634b9d8b..7e2d6a619e 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -449,13 +449,6 @@ void FixNHKokkos<DeviceType>::remap()
 
   // convert pertinent atoms and rigid bodies back to box coords
 
-  //domainKK->lamda2x(nlocal);
-  //if (allremap) domainKK->lamda2x(nlocal);
-  //else {
-  //  for (i = 0; i < nlocal; i++)
-  //    if (mask[i] & dilate_group_bit)
-  //      domain->lamda2x(x[i],x[i]);
-  //}
   if (allremap) domainKK->lamda2x(nlocal);
   else {
     for ( int i = 0; i < nlocal; i++)

From c2e192e7346988c793c762f837aa315ee685ca83 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 17:33:11 -0400
Subject: [PATCH 051/336] call the plumber to fix some leaks

---
 src/KOKKOS/fix_wall_lj93_kokkos.cpp | 1 +
 src/fix_efield.cpp                  | 1 +
 src/fix_wall.cpp                    | 2 ++
 3 files changed, 4 insertions(+)

diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index d855273035..46d08a43f4 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -92,6 +92,7 @@ FixWallLJ93Kokkos<DeviceType>::~FixWallLJ93Kokkos()
   memoryKK->destroy_kokkos(d_offset);
 
   memoryKK->destroy_kokkos(k_vatom,vatom);
+  memoryKK->destroy_kokkos(k_ewall,ewall);
 
 }
 
diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp
index b0abee6d0f..b8aab3177a 100644
--- a/src/fix_efield.cpp
+++ b/src/fix_efield.cpp
@@ -132,6 +132,7 @@ FixEfield::~FixEfield()
 {
   if (copymode) return;
 
+  delete[] fsum;
   delete[] xstr;
   delete[] ystr;
   delete[] zstr;
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index b8fe84ea91..4ed7090017 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -249,6 +249,8 @@ FixWall::~FixWall()
     delete[] fstr[m];
     delete[] kstr[m];
   }
+
+  delete[] ewall;
 }
 
 /* ---------------------------------------------------------------------- */

From af203f7fc7d3304de91026ea6b534306c185ecfd Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 22:40:36 -0400
Subject: [PATCH 052/336] added run_torque and EXPECT_TORQUES

---
 unittest/force-styles/test_config.h          |  2 ++
 unittest/force-styles/test_config_reader.cpp | 16 ++++++++++++++++
 unittest/force-styles/test_config_reader.h   |  1 +
 unittest/force-styles/test_fix_timestep.cpp  | 13 +++++++++++++
 unittest/force-styles/test_main.cpp          | 17 +++++++++++++++++
 unittest/force-styles/test_main.h            |  2 ++
 6 files changed, 51 insertions(+)

diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h
index 09b32f54de..303f48ce73 100644
--- a/unittest/force-styles/test_config.h
+++ b/unittest/force-styles/test_config.h
@@ -70,6 +70,7 @@ public:
     std::vector<coord_t> restart_pos;
     std::vector<coord_t> run_vel;
     std::vector<coord_t> restart_vel;
+    std::vector<coord_t> run_torque;
 
     TestConfig() :
         lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""),
@@ -94,6 +95,7 @@ public:
         restart_pos.clear();
         run_vel.clear();
         restart_vel.clear();
+        run_torque.clear();
         global_vector.clear();
     }
     TestConfig(const TestConfig &)            = delete;
diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp
index 3f99f251a5..aed1dbec67 100644
--- a/unittest/force-styles/test_config_reader.cpp
+++ b/unittest/force-styles/test_config_reader.cpp
@@ -48,6 +48,7 @@ TestConfigReader::TestConfigReader(TestConfig &config) : config(config)
     consumers["run_forces"]     = &TestConfigReader::run_forces;
     consumers["run_pos"]        = &TestConfigReader::run_pos;
     consumers["run_vel"]        = &TestConfigReader::run_vel;
+    consumers["run_torque"]     = &TestConfigReader::run_torque;
 
     consumers["pair_style"] = &TestConfigReader::pair_style;
     consumers["pair_coeff"] = &TestConfigReader::pair_coeff;
@@ -228,6 +229,21 @@ void TestConfigReader::run_vel(const yaml_event_t &event)
     }
 }
 
+void TestConfigReader::run_torque(const yaml_event_t &event)
+{
+    config.run_torque.clear();
+    config.run_torque.resize(config.natoms + 1);
+    std::stringstream data((char *)event.data.scalar.value);
+    std::string line;
+
+    while (std::getline(data, line, '\n')) {
+        int tag;
+        coord_t xyz;
+        sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z);
+        config.run_torque[tag] = xyz;
+    }
+}
+
 void TestConfigReader::pair_style(const yaml_event_t &event)
 {
     config.pair_style = (char *)event.data.scalar.value;
diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h
index 0427049bfc..254ed82408 100644
--- a/unittest/force-styles/test_config_reader.h
+++ b/unittest/force-styles/test_config_reader.h
@@ -41,6 +41,7 @@ public:
     void run_forces(const yaml_event_t &event);
     void run_pos(const yaml_event_t &event);
     void run_vel(const yaml_event_t &event);
+    void run_torque(const yaml_event_t &event);
     void pair_style(const yaml_event_t &event);
     void pair_coeff(const yaml_event_t &event);
     void bond_style(const yaml_event_t &event);
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index 4295cd902a..c25773e30a 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -244,6 +244,19 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
         block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, v[j][0], v[j][1], v[j][2]);
     }
     writer.emit_block("run_vel", block);
+
+    // run_torque
+
+    if(lmp->atom->torque_flag) {
+      block.clear();
+      auto *t = lmp->atom->torque;
+      for (int i = 1; i <= natoms; ++i) {
+          const int j = lmp->atom->map(i);
+          block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, t[j][0], t[j][1], t[j][2]);
+      }
+      writer.emit_block("run_torque", block);
+    }
+
     cleanup_lammps(lmp, config);
 }
 
diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp
index da2574a037..b45c6cf723 100644
--- a/unittest/force-styles/test_main.cpp
+++ b/unittest/force-styles/test_main.cpp
@@ -101,6 +101,23 @@ void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<co
     if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
 }
 
+void EXPECT_TORQUES(const std::string &name, Atom *atom, const std::vector<coord_t> &t_ref,
+                       double epsilon)
+{
+    SCOPED_TRACE("EXPECT_TORQUES: " + name);
+    double **t       = atom->torque;
+    tagint *tag      = atom->tag;
+    const int nlocal = atom->nlocal;
+    ASSERT_EQ(nlocal + 1, t_ref.size());
+    ErrorStats stats;
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(t[i][0], t_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(t[i][1], t_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(t[i][2], t_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
+}
+
 // common read_yaml_file function
 bool read_yaml_file(const char *infile, TestConfig &config)
 {
diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h
index 6bcb24fb96..eea96d9072 100644
--- a/unittest/force-styles/test_main.h
+++ b/unittest/force-styles/test_main.h
@@ -45,5 +45,7 @@ void EXPECT_POSITIONS(const std::string &name, LAMMPS_NS::Atom *atom,
                       const std::vector<coord_t> &x_ref, double epsilon);
 void EXPECT_VELOCITIES(const std::string &name, LAMMPS_NS::Atom *atom,
                        const std::vector<coord_t> &v_ref, double epsilon);
+void EXPECT_TORQUES(const std::string &name, LAMMPS_NS::Atom *atom,
+                       const std::vector<coord_t> &t_ref, double epsilon);
 
 #endif

From 90cdb023dd72d43d69fa766dc6109ce8b22b1eea Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 22:57:05 -0400
Subject: [PATCH 053/336] added dipole support to kokkos version, plus 2 unit
 tests

---
 src/KOKKOS/fix_efield_kokkos.cpp              |  58 +++++++--
 src/KOKKOS/fix_efield_kokkos.h                |  11 +-
 unittest/force-styles/test_fix_timestep.cpp   |   9 ++
 .../fix-timestep-efield_dipole_const.yaml     | 109 ++++++++++++++++
 .../fix-timestep-efield_dipole_variable.yaml  | 118 ++++++++++++++++++
 5 files changed, 293 insertions(+), 12 deletions(-)
 create mode 100644 unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
 create mode 100644 unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml

diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp
index c009b129ae..908babeb4e 100644
--- a/src/KOKKOS/fix_efield_kokkos.cpp
+++ b/src/KOKKOS/fix_efield_kokkos.cpp
@@ -46,8 +46,8 @@ FixEfieldKokkos<DeviceType>::FixEfieldKokkos(LAMMPS *lmp, int narg, char **arg)
   atomKK = (AtomKokkos *) atom;
   domainKK = (DomainKokkos *) domain;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = EMPTY_MASK;
-  datamask_modify = EMPTY_MASK;
+  datamask_read = X_MASK | F_MASK | TORQUE_MASK | Q_MASK | MU_MASK | IMAGE_MASK | MASK_MASK;
+  datamask_modify = F_MASK | TORQUE_MASK;
 
   memory->destroy(efield);
   memoryKK->create_kokkos(k_efield,efield,maxatom,4,"efield:efield");
@@ -87,11 +87,13 @@ template<class DeviceType>
 void FixEfieldKokkos<DeviceType>::post_force(int vflag)
 {
 
-  atomKK->sync(execution_space, X_MASK | F_MASK | Q_MASK | IMAGE_MASK | MASK_MASK);
+  atomKK->sync(execution_space, datamask_read);
 
   d_x = atomKK->k_x.template view<DeviceType>();
   d_f = atomKK->k_f.template view<DeviceType>();
   d_q = atomKK->k_q.template view<DeviceType>();
+  d_mu = atomKK->k_mu.template view<DeviceType>();
+  d_torque = atomKK->k_torque.template view<DeviceType>();
   d_image = atomKK->k_image.template view<DeviceType>();
   d_mask = atomKK->k_mask.template view<DeviceType>();
   int nlocal = atomKK->nlocal;
@@ -145,7 +147,16 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
     // [alphataubio (2024/08)]
 
     copymode = 1;
-    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant>(0,nlocal),*this,result);
+
+    if(qflag && muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant<1,1> >(0,nlocal),*this,result);
+    else if(qflag && !muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant<1,0> >(0,nlocal),*this,result);
+    else if(!qflag && muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant<0,1> >(0,nlocal),*this,result);
+    else
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant<0,0> >(0,nlocal),*this,result);
+
     copymode = 0;
 
   // variable force, wrap with clear/add
@@ -169,13 +180,22 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
     // [alphataubio (2024/08)]
 
     copymode = 1;
-    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant>(0,nlocal),*this,result);
+
+    if(qflag && muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant<1,1> >(0,nlocal),*this,result);
+    else if(qflag && !muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant<1,0> >(0,nlocal),*this,result);
+    else if(!qflag && muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant<0,1> >(0,nlocal),*this,result);
+    else
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant<0,0> >(0,nlocal),*this,result);
+
     copymode = 0;
 
   }
 
 
-  atomKK->modified(execution_space, F_MASK);
+  atomKK->modified(execution_space, datamask_modify);
 
   Kokkos::atomic_store(&(d_fsum[0]),result[0]);
   Kokkos::atomic_store(&(d_fsum[1]),result[1]);
@@ -202,9 +222,10 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
 }
 
 template<class DeviceType>
+template<int QFLAG, int MUFLAG>
 KOKKOS_INLINE_FUNCTION
-void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldConstant, const int &i, value_type result) const {
-  if (d_mask(i) & groupbit) {
+void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldConstant<QFLAG,MUFLAG>, const int &i, value_type result) const {
+  if ( QFLAG && (d_mask(i) & groupbit)) {
     if (region && !d_match[i]) return;
 
     Few<double,3> x_i;
@@ -240,12 +261,21 @@ void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldConstant, const int &i,
     }
 
   }
+
+  if (MUFLAG && (d_mask(i) & groupbit)) {
+    if (region && !d_match[i]) return;
+    d_torque(i,0) += ez * d_mu(i,1) - ey * d_mu(i,2);
+    d_torque(i,1) += ex * d_mu(i,2) - ez * d_mu(i,0);
+    d_torque(i,2) += ey * d_mu(i,0) - ex * d_mu(i,1);
+    result[0] -= d_mu(i,0) * ex + d_mu(i,1) * ey + d_mu(i,2) * ez;
+  }
 }
 
 template<class DeviceType>
+template<int QFLAG, int MUFLAG>
 KOKKOS_INLINE_FUNCTION
-void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldNonConstant, const int &i, value_type result) const {
-  if (d_mask(i) & groupbit) {
+void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldNonConstant<QFLAG,MUFLAG>, const int &i, value_type result) const {
+  if ( QFLAG && (d_mask(i) & groupbit)) {
     if (region && !d_match[i]) return;
 
     F_FLOAT fx, fy, fz;
@@ -268,6 +298,14 @@ void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldNonConstant, const int
     if (pstyle == ATOM) result[0] += qe2f * d_q(i) * d_efield(i,3);
     else if (estyle == ATOM) result[0] += d_efield(i,3);
   }
+
+  if (MUFLAG && (d_mask(i) & groupbit)) {
+    if (region && !d_match[i]) return;
+    d_torque(i,0) += ez * d_mu(i,1) - ey * d_mu(i,2);
+    d_torque(i,1) += ex * d_mu(i,2) - ez * d_mu(i,0);
+    d_torque(i,2) += ey * d_mu(i,0) - ex * d_mu(i,1);
+
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/fix_efield_kokkos.h b/src/KOKKOS/fix_efield_kokkos.h
index fd940d8028..ad42402bef 100644
--- a/src/KOKKOS/fix_efield_kokkos.h
+++ b/src/KOKKOS/fix_efield_kokkos.h
@@ -28,7 +28,10 @@ FixStyle(efield/kk/host,FixEfieldKokkos<LMPHostType>);
 
 namespace LAMMPS_NS {
 
+template<int QFLAG, int MUFLAG>
 struct TagFixEfieldConstant{};
+
+template<int QFLAG, int MUFLAG>
 struct TagFixEfieldNonConstant{};
 
 template<class DeviceType>
@@ -43,11 +46,13 @@ class FixEfieldKokkos : public FixEfield {
   void init() override;
   void post_force(int) override;
 
+  template<int QFLAG, int MUFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagFixEfieldConstant, const int&, value_type) const;
+  void operator()(TagFixEfieldConstant<QFLAG,MUFLAG>, const int&, value_type) const;
 
+  template<int QFLAG, int MUFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagFixEfieldNonConstant, const int&, value_type) const;
+  void operator()(TagFixEfieldNonConstant<QFLAG,MUFLAG>, const int&, value_type) const;
 
   const int value_count = 10;
 
@@ -60,7 +65,9 @@ class FixEfieldKokkos : public FixEfield {
 
   typename AT::t_x_array_randomread d_x;
   typename AT::t_float_1d_randomread d_q;
+  typename AT::t_mu_array_randomread d_mu;
   typename AT::t_f_array d_f;
+  typename AT::t_f_array d_torque;
   typename AT::t_imageint_1d_randomread d_image;
   typename AT::t_int_1d_randomread d_mask;
 
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index c25773e30a..322669d732 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -301,6 +301,9 @@ TEST(FixTimestep, plain)
 
     EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
+    if(lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torques (normal run, verlet)", lmp->atom, test_config.run_torque, epsilon);
+
 
     auto *ifix = lmp->modify->get_fix_by_id("test");
     if (!ifix) {
@@ -350,6 +353,8 @@ TEST(FixTimestep, plain)
 
     EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
+    if(lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
 
     ifix = lmp->modify->get_fix_by_id("test");
     if (!ifix) {
@@ -887,6 +892,8 @@ TEST(FixTimestep, kokkos_omp)
 
     EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
+    if(lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torque (normal run, verlet)", lmp->atom, test_config.run_torque, epsilon);
 
     auto *ifix = lmp->modify->get_fix_by_id("test");
 
@@ -938,6 +945,8 @@ TEST(FixTimestep, kokkos_omp)
 
     EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
+    if(lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
 
     ifix = lmp->modify->get_fix_by_id("test");
     if (!ifix) {
diff --git a/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
new file mode 100644
index 0000000000..a4d77dff35
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
@@ -0,0 +1,109 @@
+---
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 21:46:33 2024
+epsilon: 2e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix efield
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute efield 0.0 -0.1 0.1
+input_file: in.dipole
+natoms: 29
+global_scalar: 5.323551487649474
+global_vector: ! |-
+  3 0 -2.220446049250313e-16 2.220446049250313e-16
+run_pos: ! |2
+    1 -2.7803395919988250e-01  2.4746113957575506e+00 -1.7221055624989043e-01
+    2  3.0862275733044281e-01  2.9608256711658929e+00 -8.5204259894833823e-01
+    3 -6.9730353651054677e-01  1.2462185235506165e+00 -6.2333170008106076e-01
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+    5 -9.0224637486770010e-01  9.3187101763772007e-01  4.0100026498818492e-01
+    6  2.9068098249777818e-01  2.3317755418235958e-01 -1.2787854346401060e+00
+    7  3.4003718022438006e-01 -1.1136458545317439e-02 -2.4674043539784920e+00
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+   25  1.3065187961786864e+00  3.2665243034421700e+00  2.5127268092211676e+00
+   26  2.5789541569135683e+00  4.0089379439900057e+00  3.2207820820981503e+00
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+   29 -1.3141860113747614e+00 -3.5978986954166352e+00  2.2741894687371453e+00
+run_vel: ! |2
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+    2  3.8968322106659220e-03  4.6153851102938084e-03  1.3004266866309365e-03
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+   13  3.3571788228550390e-03  4.5917035556149836e-03 -7.2280548749387651e-04
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+   15 -3.0289993105478935e-03 -4.5330921360638319e-03  4.7358760686849613e-03
+   16  1.4739447117825949e-03 -1.5730324097209085e-03 -2.5910350086283409e-03
+   17  1.8178020207200592e-06  8.2471901124066651e-04  2.5861088770288477e-03
+   18 -6.1590009973258066e-04 -9.3553764271450690e-04 -3.7200153139999693e-04
+   19  3.2061425510644030e-04 -3.0287047640615156e-03  5.8636911223825961e-03
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+   24  2.5638398658457592e-04  4.3450813156814999e-04 -4.5928187145017301e-04
+   25  2.1619084724042686e-03 -4.4534715375427044e-03  7.6930725248380827e-04
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+   29 -8.6242002778640222e-04  1.5767896868750036e-03  3.2980383776088458e-03
+run_torque: ! |2
+    1 -8.5357527435914071e-01 -5.3719824654427417e-01 -5.3719824654427417e-01
+    2  1.1164762300859654e+00  1.0884510402842875e+00  1.0884510402842875e+00
+    3  6.7627977540651552e-01  3.2882282463826995e-01  3.2882282463826995e-01
+    4  2.9575381610511360e+00  6.3262796353754214e-01  6.3262796353754214e-01
+    5 -2.0623461392521740e+00  8.4166297527803235e-01  8.4166297527803235e-01
+    6  9.8242175844085367e-01 -1.6908759916154248e-01 -1.6908759916154248e-01
+    7 -1.3684609891014952e+00 -8.0606058406150949e-01 -8.0606058406150949e-01
+    8 -1.1874337657028966e+00 -2.6646753617169627e-01 -2.6646753617169627e-01
+    9 -1.0177972619106430e+00  2.1477723017368913e+00  2.1477723017368913e+00
+   10  2.5538853609868983e+00 -1.3797674437477894e+00 -1.3797674437477894e+00
+   11 -1.3439139083704066e+00  1.5074058265158885e+00  1.5074058265158885e+00
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+   13 -1.2321028588273288e+00  2.0829614135052950e+00  2.0829614135052950e+00
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+   15 -2.2389603707876993e-01 -1.0999871400210739e+00 -1.0999871400210739e+00
+   16  9.2419348248650579e-01  2.1428687117582701e+00  2.1428687117582701e+00
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml b/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml
new file mode 100644
index 0000000000..f306034640
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml
@@ -0,0 +1,118 @@
+---
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 22:46:18 2024
+epsilon: 2e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix efield
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  variable xforce delete
+  variable xforce equal 0.1*step/10.0
+  variable yforce delete
+  variable yforce equal 0.2*step/20.0
+  variable zforce delete
+  variable zforce equal 0.3*step/30.0
+  fix test solute efield v_xforce v_yforce v_zforce
+  fix_modify test virial yes
+input_file: in.dipole
+natoms: 29
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: 0
+global_vector: ! |-
+  3 -1.1102230246251565e-16 -1.1102230246251565e-16 -1.1102230246251565e-16
+run_pos: ! |2
+    1 -2.7803462088205888e-01  2.4746080899361873e+00 -1.7220863968422631e-01
+    2  3.0864099030230185e-01  2.9609184454137019e+00 -8.5209600355138704e-01
+    3 -6.9730358393070480e-01  1.2462183036890040e+00 -6.2333158600291183e-01
+    4 -1.5803650460394709e+00  1.4864488193383358e+00 -1.2553491245822981e+00
+    5 -9.0224083555581314e-01  9.3189811105149611e-01  4.0098458630849332e-01
+    6  2.9068221058927873e-01  2.3318328040718064e-01 -1.2787887242994260e+00
+    7  3.4003667591250708e-01 -1.1138891887048934e-02 -2.4674029540393323e+00
+    8  1.1653596712202525e+00 -4.8553870127449805e-01 -6.7455507659928038e-01
+    9  1.3798803918386071e+00 -2.5597543756832153e-01  2.7641311417048842e-01
+   10  2.0213513284917770e+00 -1.4294255167846066e+00 -9.6869557537003070e-01
+   11  1.7900455523978396e+00 -1.9910333303206023e+00 -1.8892835721159780e+00
+   12  3.0052513251780613e+00 -4.9050798224436865e-01 -1.6215550550329203e+00
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+   17  2.2316473623837325e+00 -2.1010988247185729e+00  1.1526361129941032e+00
+   18  2.1372510164775789e+00  3.0158506000670355e+00 -3.5167916423912531e+00
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+   29 -1.3141860113747683e+00 -3.5978986954166383e+00  2.2741894687371484e+00
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+   11 -2.5388840283489342e-03 -2.3618541252316532e-03 -2.2440122087485034e-03
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+   14  1.7149215410627553e-03 -4.9542364152862740e-03 -3.8999231155933270e-03
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+   16  1.4757444573234482e-03 -1.5666516321294532e-03 -2.5937088506404159e-03
+   17  1.0571264012818976e-06  8.2201760099452344e-04  2.5872403829922935e-03
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+   29 -8.6242002780014568e-04  1.5767896868705918e-03  3.2980383776149932e-03
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+    2  2.1195936058917191e+00  2.5755452131595669e-01 -2.3771481272076755e+00
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+    6  2.4804444324082988e+00 -9.8252359215704177e-01 -1.4979208402512567e+00
+    7  2.1855709506971714e+00 -2.2850183382383915e+00  9.9447387541219956e-02
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...

From b83521b22efb3fc4247823935a799c5fecf843e1 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 23:15:33 -0400
Subject: [PATCH 054/336] regenerated unit tests with run_torque

---
 unittest/force-styles/test_fix_timestep.cpp   |   2 +-
 .../tests/fix-timestep-npt_sphere_aniso.yaml  |  59 +++++++--
 .../tests/fix-timestep-npt_sphere_iso.yaml    |  65 ++++++---
 .../tests/fix-timestep-npt_sphere_tri.yaml    | 125 +++++++++++-------
 .../tests/fix-timestep-nve_sphere.yaml        |  55 ++++++--
 .../tests/fix-timestep-nve_sphere_dipole.yaml |  61 ++++++---
 .../fix-timestep-nve_sphere_dipole_dlm.yaml   |  65 ++++++---
 .../tests/fix-timestep-nvt_sphere.yaml        |  63 ++++++---
 8 files changed, 356 insertions(+), 139 deletions(-)

diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index 322669d732..486277d770 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -882,7 +882,7 @@ TEST(FixTimestep, kokkos_omp)
     ASSERT_EQ(lmp->atom->natoms, nlocal);
 
     // relax error a bit for KOKKOS package
-    double epsilon = 5.0 * test_config.epsilon;
+    double epsilon = 10.0 * test_config.epsilon;
     // relax test precision when using pppm and single precision FFTs
 #if defined(FFT_SINGLE)
     if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml
index 82bff3f533..807fcdc46f 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:03:14 2024
 epsilon: 4e-13
 skip_tests:
 prerequisites: ! |
@@ -16,9 +17,9 @@ post_commands: ! |
   fix test solute npt/sphere temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
 input_file: in.dipole
 natoms: 29
-global_scalar: 12.096663886115623
+global_scalar: 12.09666388611562
 global_vector: ! |-
-  36 0.1869766531219188 1.3884401940983202 -1.143641040188948 0.09347675524754469 2.007142286709465 0.4254066968459499 -0.0025731892196910453 0.0016183796860617433 -0.017497577807990692 -0.0020955754000787407 0.00154466844932338 -0.01488781896977487 0.0026972315134052606 -0.00023072428193059388 -0.00023289107491333692 0.005208648473644532 -0.00022780275682141358 -0.00023637594502603685 6.353697508849446 0.2759117656261482 -0.22726511374584468 0.1484623788565729 0.40028504859566105 0.017981325048433843 -0.0002999716767593198 -0.0002999716767593198 -0.0002999716767593198 0.0981752799752815 0.053341609668295986 4.95516047425249 0.0005359956534890073 -4.5849683890516504e-05 -4.6280270443798504e-05 0.020217358264846576 3.867161073461921e-05 4.1637137703144936e-05
+  36 0.18697665312191875 1.38844019409832 -1.143641040188948 0.09347675524754463 2.0071422867094646 0.4254066968459497 -0.002573189219691044 0.0016183796860617416 -0.017497577807990692 -0.0020955754000787394 0.0015446684493233788 -0.01488781896977487 0.0026972315134052606 -0.00023072428193059388 -0.00023289107491333692 0.005208648473644532 -0.00022780275682141358 -0.00023637594502603685 6.353697508849443 0.27591176562614816 -0.22726511374584468 0.14846237885657274 0.4002850485956609 0.017981325048433826 -0.0002999716767593198 -0.0002999716767593198 -0.0002999716767593198 0.09817527997528139 0.05334160966829589 4.95516047425249 0.0005359956534890073 -4.5849683890516504e-05 -4.6280270443798504e-05 0.020217358264846576 3.867161073461921e-05 4.1637137703144936e-05
 run_pos: ! |2
     1 -2.7397105633323537e-01  2.4781785743666527e+00 -1.7980596873158383e-01
     2  3.1208634768681343e-01  2.9563521874575622e+00 -8.4152963592209495e-01
@@ -50,22 +51,22 @@ run_pos: ! |2
    28 -2.7298172127749782e+00 -4.0269250728459882e+00  1.5452330932758489e+00
    29 -1.3036629303295193e+00 -3.6048159970063285e+00  2.2185254278264974e+00
 run_vel: ! |2
-    1  6.6645514337822221e-04  6.0192577730141302e-04 -3.7299030694254800e-04
-    2  4.4186462683745379e-03 -4.6840896920226343e-03  6.9463033422740798e-03
-    3 -8.2788283512656355e-04  1.6664323303816283e-03 -3.6067014934863556e-04
-    4 -2.3360131422093099e-03 -2.4652356574843341e-04 -6.7612095269435129e-03
+    1  6.6645514337822231e-04  6.0192577730141302e-04 -3.7299030694254806e-04
+    2  4.4186462683745396e-03 -4.6840896920226326e-03  6.9463033422740798e-03
+    3 -8.2788283512656355e-04  1.6664323303816279e-03 -3.6067014934863551e-04
+    4 -2.3360131422093108e-03 -2.4652356574843422e-04 -6.7612095269435129e-03
     5 -9.9515654282019347e-03 -1.0186535017680895e-02  7.0490084717633053e-03
     6 -6.3804753331014364e-05  1.1107780038266837e-03  4.6244242981496387e-04
     7 -3.0142488152500515e-05 -5.6684692709220636e-04 -5.9335396255129249e-04
     8  2.1070083677950848e-04 -5.2394803973737354e-04  6.1467530744658834e-04
-    9  3.6195183545487952e-03 -8.3369682502568449e-03 -1.6601527132808564e-02
-   10  3.2079212235368532e-04  6.8314953697639464e-04 -1.4658709900665799e-04
+    9  3.6195183545487952e-03 -8.3369682502568432e-03 -1.6601527132808564e-02
+   10  3.2079212235368521e-04  6.8314953697639464e-04 -1.4658709900665799e-04
    11 -3.7785845503840996e-03 -6.5404736905947487e-03 -6.2889329470937165e-03
-   12  9.6291409057966740e-04 -6.5439203151497081e-04 -1.4918221706275551e-03
-   13 -1.3242589815117630e-03  1.6385138464187414e-03 -5.7720431286344674e-04
+   12  9.6291409057966740e-04 -6.5439203151497092e-04 -1.4918221706275551e-03
+   13 -1.3242589815117625e-03  1.6385138464187401e-03 -5.7720431286344717e-04
    14  3.1480939042203030e-03 -7.0000358651570562e-03  2.4177974139595096e-03
-   15 -3.3454335023896131e-03  4.4058024755002799e-04  1.4883635219226489e-02
-   16 -1.7846013433072094e-04 -2.8806672944350730e-04  1.5882710120078808e-03
+   15 -3.3454335023896152e-03  4.4058024755002799e-04  1.4883635219226489e-02
+   16 -1.7846013433072089e-04 -2.8806672944350730e-04  1.5882710120078808e-03
    17  5.7176195253866985e-04  2.6935646129835835e-04  5.3688215217051862e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -79,4 +80,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.0660818391266602e+00  1.9626142015743959e+01  3.7810315455845227e+01
+    2  3.1086627430245031e+01  3.1559922086010953e+01  3.3385905729180720e+01
+    3  2.2321864729536994e+01  9.8592747252142914e+00  1.0210115187357207e+01
+    4 -2.3120749196899688e+01 -1.5899805743706104e+00 -6.5512410473677818e+00
+    5 -1.8329210639420552e+01  5.7005263786272700e+01  9.3968307252608074e+00
+    6 -5.8025493341725245e+01  1.0466802807207529e+01  1.0911933765209140e+01
+    7  1.6893959738182637e+01  2.2082773261488860e+01  1.3985144361215289e+01
+    8 -4.5187945100859821e+01  3.0772942031362557e+01  7.6461850322358078e+00
+    9 -1.5180502321667255e+01 -3.4199898773076569e+01  4.8547447534871750e+01
+   10  1.1517719857511585e+01  7.9452374131701542e-01 -1.7119436064829323e+01
+   11  1.0442950702528758e+01  7.6816289767997219e+01  7.1166317558599355e+00
+   12 -3.5964317585734498e+00 -8.1220469491431153e+00  2.0923830245103037e+01
+   13 -2.5929181494647704e+01 -3.2833031788579881e+00  5.7968524934518165e+01
+   14 -2.0295740978463765e+01  2.5641485002706430e+00  5.0370803328630622e+01
+   15 -3.7219665122688724e+01  2.2710632544675340e+00  3.3747728711895171e+01
+   16  8.9845518011810181e+00  2.2562606948955214e+01  1.3731908367575469e+00
+   17 -1.3257834489616751e+01  1.1571932592993791e+01 -2.7222135722054990e+00
+   18  3.6797531368782984e+01 -4.8449756711271370e+01  4.6735301744348575e+01
+   19 -3.6539921027013356e+00 -1.4434974695842002e+00  2.1465476017408964e+01
+   20  5.8197218381159274e+01 -2.4226041453460791e+01 -7.2276449578839550e+00
+   21 -1.5833118978634616e+01 -1.5011099827401669e+01  2.0299638507345083e+01
+   22 -3.5901038361540287e+00 -3.6231138768557685e+01 -3.0226233062003047e+01
+   23 -8.4961498180872912e+00  3.4214654432737127e+01 -1.2845241682264085e+01
+   24  1.8945253142131943e+01 -1.5910276330193202e+01 -2.3294771297456020e+01
+   25  1.4926980431453991e+00 -8.2573776498377303e+00 -2.8232701560097244e+01
+   26  2.0312538690670358e+01 -7.8590237308018986e+00 -1.0821678612971260e+01
+   27 -1.1320545333645292e+01 -3.9980842064526570e+01 -5.1295313234694916e+01
+   28  3.6290258946306180e+00  1.8294018697218410e+00 -1.2938753473310651e+00
+   29  2.4092346285942053e+01  4.3370903825013755e+01 -2.2770854107671028e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml
index 8632b803f0..f3ee607578 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
-epsilon: 2e-13
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:03:30 2024
+epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
   atom full
@@ -16,9 +17,9 @@ post_commands: ! |
   fix test solute npt/sphere temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
 input_file: in.dipole
 natoms: 29
-global_scalar: 9.042301471806708
+global_scalar: 9.04230147180671
 global_vector: ! |-
-  28 0.1863641554205169 1.420148091453985 -1.1292034459301246 0.09086316406911916 1.9990627120668834 0.47615124832482786 -0.006387790127403963 -0.00558070983166458 0.0010748001531976797 -0.00023261555228169703 -0.00023292456865841747 0.0020841825580977056 -0.00023513173250148996 -0.00023642170879896256 6.332884080784521 0.28221278023295715 -0.2243960653415431 0.14027648316892322 0.39706891031681196 0.02252697627211294 -0.000934258230287154 2.0887944455121046 0.00021358500655954555 -4.6225518401838857e-05 -4.628692634326172e-05 0.0032370232941587745 4.1199960358459955e-05 4.165326165323854e-05
+  28 0.18636415542051693 1.4201480914539861 -1.1292034459301235 0.09086316406911915 1.9990627120668836 0.47615124832483197 -0.006387790127403967 -0.005580709831664581 0.0010748001531976801 -0.00023261555228169703 -0.00023292456865841747 0.0020841825580977065 -0.00023513173250148996 -0.00023642170879896256 6.332884080784522 0.28221278023295737 -0.22439606534154288 0.14027648316892316 0.3970689103168121 0.022526976272113326 -0.000934258230287154 2.0887944455121055 0.00021358500655954563 -4.6225518401838857e-05 -4.628692634326172e-05 0.003237023294158777 4.1199960358459955e-05 4.165326165323854e-05
 run_pos: ! |2
     1 -2.6730556919536941e-01  2.4568877649772691e+00 -1.7525449543283766e-01
     2  3.1651774679036304e-01  2.9312403511996870e+00 -8.4441875599840355e-01
@@ -50,21 +51,21 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  6.7245251088027887e-04  6.1138248355858786e-04 -3.7339702570044338e-04
-    2  4.4052559672891761e-03 -4.6696302057353299e-03  6.9799826311339004e-03
-    3 -8.4229974223012048e-04  1.6692222625580460e-03 -3.4811445486190135e-04
-    4 -2.3115850080186896e-03 -2.1921753106846976e-04 -6.6129202326324875e-03
+    1  6.7245251088027887e-04  6.1138248355858764e-04 -3.7339702570044338e-04
+    2  4.4052559672891761e-03 -4.6696302057353291e-03  6.9799826311339021e-03
+    3 -8.4229974223012048e-04  1.6692222625580464e-03 -3.4811445486190130e-04
+    4 -2.3115850080186900e-03 -2.1921753106847122e-04 -6.6129202326324875e-03
     5 -9.9270913083732166e-03 -1.0162835960427124e-02  6.6835450876805242e-03
     6 -6.3349132255598176e-05  1.1213920888471765e-03  4.3957112467583707e-04
     7 -3.0550264536359436e-05 -5.7212395421602175e-04 -5.7852611868756802e-04
-    8  2.1230260290084160e-04 -5.2946150247993511e-04  6.1002092957609434e-04
-    9  3.5835237205891044e-03 -8.2976423766382163e-03 -1.6569654205811610e-02
-   10  3.2215400971380464e-04  6.7777051599916360e-04 -1.4690970683667591e-04
-   11 -3.8262569070299369e-03 -6.4899437483942309e-03 -6.0625717608142051e-03
-   12  9.6903366708958486e-04 -6.5830810892723922e-04 -1.4851103246954738e-03
-   13 -1.3051803182304389e-03  1.5782109043276430e-03 -5.7359190198993059e-04
-   14  3.1570944675627741e-03 -6.9925437658747589e-03  2.5670995049832746e-03
-   15 -3.3107454411357724e-03  5.6059336622465679e-04  1.4845717250576757e-02
+    8  2.1230260290084160e-04 -5.2946150247993511e-04  6.1002092957609445e-04
+    9  3.5835237205891039e-03 -8.2976423766382163e-03 -1.6569654205811610e-02
+   10  3.2215400971380464e-04  6.7777051599916360e-04 -1.4690970683667594e-04
+   11 -3.8262569070299374e-03 -6.4899437483942292e-03 -6.0625717608142043e-03
+   12  9.6903366708958486e-04 -6.5830810892723943e-04 -1.4851103246954738e-03
+   13 -1.3051803182304387e-03  1.5782109043276438e-03 -5.7359190198992950e-04
+   14  3.1570944675627737e-03 -6.9925437658747589e-03  2.5670995049832746e-03
+   15 -3.3107454411357724e-03  5.6059336622465647e-04  1.4845717250576757e-02
    16 -1.8030723242303502e-04 -2.9205235801445917e-04  1.5828900167446096e-03
    17  5.7535428047488272e-04  2.7096053960059093e-04  5.2484092395923122e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
@@ -79,4 +80,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.0554110246137771e+00  1.9847575898948492e+01  3.8198295167231464e+01
+    2  3.0670154989358359e+01  3.0869771736844150e+01  3.2281895844842595e+01
+    3  2.2350393637174943e+01  9.7433278995078823e+00  1.0139982748947251e+01
+    4 -2.2319106887091241e+01 -9.3329601970119924e-01 -6.6119344773777815e+00
+    5 -1.7362349894562058e+01  5.6916612156073434e+01  9.0140846563597901e+00
+    6 -5.6431434532037585e+01  1.0405919833939263e+01  1.1049076828983900e+01
+    7  1.8941670488698040e+01  2.1618049896982015e+01  1.4635688267029467e+01
+    8 -4.4090277831995607e+01  3.0850568334747003e+01  7.8191692458467950e+00
+    9 -1.5149678159864287e+01 -3.2837983461253856e+01  4.8126635558511659e+01
+   10  1.0555810741910328e+01  1.1981655127247099e+00 -1.6419552949860684e+01
+   11  1.0099254195449902e+01  7.7469406011570371e+01  7.5590595843916741e+00
+   12 -4.2483251972710558e+00 -8.4024364047244013e+00  2.1918595539110594e+01
+   13 -2.5823720770072828e+01 -3.6707252549051494e+00  5.7852965687528283e+01
+   14 -2.0058794195989783e+01  2.5320265646964035e+00  5.0010226620755667e+01
+   15 -3.8842882009303608e+01  1.9933563583102023e+00  3.4778718592720743e+01
+   16  8.9312102025061222e+00  2.2407003172366704e+01  1.6084415770601557e+00
+   17 -1.3673211522865074e+01  1.1862238206322800e+01 -2.7931664289026159e+00
+   18  3.6296151138160560e+01 -4.6993939548345828e+01  4.5590903859179683e+01
+   19 -3.6155019543679154e+00 -1.2708845852169000e+00  2.0736761327538751e+01
+   20  5.7510402140498073e+01 -2.4323978212522249e+01 -7.4747103035183162e+00
+   21 -1.6112751339176178e+01 -1.4572954004084757e+01  1.9901663931354502e+01
+   22 -3.2616079590092801e+00 -3.5263943061632084e+01 -2.9282541013692690e+01
+   23 -8.1241593398597960e+00  3.3321305667998743e+01 -1.2502058995490415e+01
+   24  1.8508619511691801e+01 -1.5458307619312894e+01 -2.2396963704559550e+01
+   25  3.2331692899242959e-01 -8.7719031291782219e+00 -2.9314173141348295e+01
+   26  2.0031181144490244e+01 -7.8658943239619745e+00 -1.0492820053735894e+01
+   27 -1.0257782620802805e+01 -3.9202065451935738e+01 -5.1363492997585205e+01
+   28  3.9228263689409992e+00  2.2997995161843612e+00 -1.3970420286579051e+00
+   29  2.4630674102439567e+01  4.2565916677290893e+01 -2.2691969241133958e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml
index 66f3aca713..b31284da57 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:05:01 2024
 epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
@@ -17,57 +18,57 @@ post_commands: ! |
   fix test solute npt/sphere temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
 input_file: in.dipole
 natoms: 29
-global_scalar: 12.427074202242965
+global_scalar: 12.427074202242943
 global_vector: ! |-
-  48 0.18732599278123133 1.4327704185774883 -1.1143503631061675 0.09281449313807297 2.0096876527033753 0.5168928407674991 -0.0025872780315617993 0.0016072198861910548 -0.017515031066905436 -0.0006359696254764761 0.003684960047314241 0.00146301403425373 -0.0021206674795813452 0.001524928850133378 -0.014917163613204762 -0.0004705411201213999 0.003272044118682296 0.001226089504575895 0.0021598960215781725 -0.0002313961526710642 -0.00023292466339283792 0.0048048560344023045 -0.0002297564102730591 -0.00023642225051889441 6.365568501757148 0.2847210975358989 -0.22144445077120087 0.1463661846389862 0.40130093870042066 0.02654691633471399 -0.0003006594610783624 -0.0003006594610783624 -0.0003006594610783624 0 0 0 0.10054042535472664 0.05198699648022517 4.974713468580746 0.004949835079329656 0.2393502397929795 0.03360778691045218 0.0004292159845383489 -4.5983198494216164e-05 -4.628694516894922e-05 0.01720422325943158 3.9337756237346446e-05 4.1653452536114995e-05
+  48 0.1873259927812314 1.4327704185774879 -1.114350363106168 0.09281449313807312 2.009687652703378 0.5168928407675007 -0.0025872780315617915 0.001607219886191058 -0.017515031066905423 -0.0006359696254764772 0.0036849600473142408 0.0014630140342537371 -0.0021206674795813353 0.001524928850133392 -0.014917163613204713 -0.0004705411201213813 0.003272044118682351 0.001226089504575921 0.0021598960215781695 -0.0002313961526710642 -0.00023292466339283792 0.004804856034402295 -0.0002297564102730591 -0.00023642225051889441 6.365568501757151 0.2847210975358988 -0.22144445077120098 0.14636618463898668 0.4013009387004217 0.02654691633471416 -0.0003006594610783624 -0.0003006594610783624 -0.0003006594610783624 0 0 0 0.1005404253547257 0.05198699648022612 4.974713468580713 0.004949835079329265 0.2393502397929875 0.03360778691045361 0.0004292159845383483 -4.5983198494216164e-05 -4.628694516894922e-05 0.017204223259431512 3.9337756237346446e-05 4.1653452536114995e-05
 run_pos: ! |2
-    1 -2.3019540006487116e-01  2.4731491152481908e+00 -1.7981254448987816e-01
-    2  3.5408091994147828e-01  2.9517458018682987e+00 -8.4154317667398715e-01
-    3 -6.5053832938524980e-01  1.2449512560553124e+00 -6.2241599186766017e-01
-    4 -1.5342078390356919e+00  1.4884208596718214e+00 -1.2480276360391489e+00
+    1 -2.3019540006487293e-01  2.4731491152481908e+00 -1.7981254448987816e-01
+    2  3.5408091994147206e-01  2.9517458018682987e+00 -8.4154317667398715e-01
+    3 -6.5053832938525158e-01  1.2449512560553124e+00 -6.2241599186766017e-01
+    4 -1.5342078390356928e+00  1.4884208596718214e+00 -1.2480276360391489e+00
     5 -8.5668136613463730e-01  9.2234546360780989e-01  3.9231452398524702e-01
-    6  3.3322113863941460e-01  2.2597463982144994e-01 -1.2709694160975076e+00
-    7  3.7475098107547833e-01 -1.3724988393778226e-02 -2.4320792823935395e+00
-    8  1.2031137603847464e+00 -4.9024585938175047e-01 -6.7426808576801633e-01
-    9  1.4241784975508018e+00 -2.7021689756584077e-01  2.3803620252476776e-01
-   10  2.0530428396862863e+00 -1.4336868349895733e+00 -9.6110246210374406e-01
-   11  1.8188729850824128e+00 -2.0021830794840838e+00 -1.8707494276865724e+00
-   12  3.0352703768848599e+00 -4.9511047953297194e-01 -1.6037322028476977e+00
-   13  4.0741331374345844e+00 -9.0138890701479379e-01 -1.6215524267381634e+00
-   14  2.6340159931331169e+00 -4.2299939057361513e-01 -2.6207532717282440e+00
-   15  3.0012113993627043e+00  5.5766796064899893e-01 -1.2140224834055351e+00
-   16  2.6858185719984888e+00 -2.4051713466577018e+00  2.5220211520086799e-02
-   17  2.2721660250726270e+00 -2.1105589725251424e+00  1.1204022912329368e+00
-   18  2.1691096725020067e+00  3.0200034523915207e+00 -3.4652251395628202e+00
-   19  1.5638692354297206e+00  2.6337150067951516e+00 -4.1837327833568496e+00
-   20  2.7925636956819009e+00  3.6869563744341303e+00 -3.8799004126527885e+00
-   21  4.9191678730049482e+00 -4.0841855614113509e+00 -3.5688686765499709e+00
-   22  4.3795875951964014e+00 -4.2141688660389169e+00 -4.3978133092346745e+00
+    6  3.3322113863941727e-01  2.2597463982144994e-01 -1.2709694160975076e+00
+    7  3.7475098107547922e-01 -1.3724988393778226e-02 -2.4320792823935395e+00
+    8  1.2031137603847499e+00 -4.9024585938174958e-01 -6.7426808576801633e-01
+    9  1.4241784975508045e+00 -2.7021689756584166e-01  2.3803620252476776e-01
+   10  2.0530428396862916e+00 -1.4336868349895742e+00 -9.6110246210374672e-01
+   11  1.8188729850824146e+00 -2.0021830794840829e+00 -1.8707494276865724e+00
+   12  3.0352703768848617e+00 -4.9511047953297194e-01 -1.6037322028476977e+00
+   13  4.0741331374345879e+00 -9.0138890701479291e-01 -1.6215524267381634e+00
+   14  2.6340159931331186e+00 -4.2299939057361602e-01 -2.6207532717282440e+00
+   15  3.0012113993627061e+00  5.5766796064899893e-01 -1.2140224834055351e+00
+   16  2.6858185719984924e+00 -2.4051713466577018e+00  2.5220211520084135e-02
+   17  2.2721660250726288e+00 -2.1105589725251424e+00  1.1204022912329350e+00
+   18  2.1691096725020014e+00  3.0200034523915207e+00 -3.4652251395628202e+00
+   19  1.5638692354297223e+00  2.6337150067951516e+00 -4.1837327833568496e+00
+   20  2.7925636956819027e+00  3.6869563744341303e+00 -3.8799004126527885e+00
+   21  4.9191678730049482e+00 -4.0841855614113536e+00 -3.5688686765499709e+00
+   22  4.3795875951964049e+00 -4.2141688660389161e+00 -4.3978133092346745e+00
    23  5.7478464814125978e+00 -3.5844338072573851e+00 -3.8248183325717333e+00
-   24  2.1237696561245585e+00  3.1501013360303496e+00  3.0904476168033845e+00
-   25  1.3550047845470763e+00  3.2744376408481468e+00  2.4555407382440482e+00
-   26  2.6362472864936795e+00  4.0116438051188350e+00  3.1473576257765501e+00
-   27 -1.9103797042670241e+00 -4.3687665159467350e+00  2.0633187830108284e+00
-   28 -2.6890947459520760e+00 -4.0329898501364472e+00  1.5451958805107964e+00
+   24  2.1237696561245567e+00  3.1501013360303496e+00  3.0904476168033845e+00
+   25  1.3550047845470798e+00  3.2744376408481468e+00  2.4555407382440482e+00
+   26  2.6362472864936759e+00  4.0116438051188350e+00  3.1473576257765483e+00
+   27 -1.9103797042670267e+00 -4.3687665159467350e+00  2.0633187830108284e+00
+   28 -2.6890947459520786e+00 -4.0329898501364490e+00  1.5451958805107964e+00
    29 -1.2598435219755979e+00 -3.6113182514368400e+00  2.2184764640185506e+00
 run_vel: ! |2
-    1  6.6502876613817082e-04  6.0137715630290990e-04 -3.7231857614918870e-04
-    2  4.4310732749849834e-03 -4.6860518880721125e-03  6.9172213803384598e-03
-    3 -8.2879932936262470e-04  1.6675520063217355e-03 -3.6230664453296249e-04
-    4 -2.3009589595040579e-03 -2.4940767601862654e-04 -6.7114948439266622e-03
-    5 -9.9666600062292034e-03 -1.0192454842315554e-02  7.0756875873893878e-03
-    6 -6.6466948691936705e-05  1.1100485529839253e-03  4.6221787716926475e-04
-    7 -2.6664287463238046e-05 -5.6727672702013335e-04 -5.9340251907992480e-04
-    8  2.1069461419280237e-04 -5.2276533772720711e-04  6.1543942080566469e-04
-    9  3.5880864338550958e-03 -8.3291497817817185e-03 -1.6629312246477103e-02
-   10  3.2193494737599299e-04  6.8203760452628106e-04 -1.4590168253026371e-04
-   11 -3.7645937681506248e-03 -6.5457646086291748e-03 -6.2933396080559157e-03
-   12  9.6775971858663215e-04 -6.5412431179954632e-04 -1.4911729864314906e-03
-   13 -1.3236241180578574e-03  1.6172374806127285e-03 -6.1192476666208843e-04
-   14  3.1820466835757160e-03 -7.0137200098607964e-03  2.4247294180746626e-03
-   15 -3.3775929249580030e-03  4.3714311542646252e-04  1.4901523418484804e-02
-   16 -1.8137388689900037e-04 -2.8790510242829455e-04  1.5850222165835152e-03
-   17  5.6799086787377967e-04  2.7020817344844704e-04  5.3751629851417294e-04
+    1  6.6502876613816931e-04  6.0137715630290947e-04 -3.7231857614918745e-04
+    2  4.4310732749850614e-03 -4.6860518880720969e-03  6.9172213803384112e-03
+    3 -8.2879932936262318e-04  1.6675520063217353e-03 -3.6230664453296320e-04
+    4 -2.3009589595040692e-03 -2.4940767601862936e-04 -6.7114948439266622e-03
+    5 -9.9666600062292138e-03 -1.0192454842315558e-02  7.0756875873893999e-03
+    6 -6.6466948691938101e-05  1.1100485529839256e-03  4.6221787716926562e-04
+    7 -2.6664287463237961e-05 -5.6727672702013335e-04 -5.9340251907992513e-04
+    8  2.1069461419280139e-04 -5.2276533772720743e-04  6.1543942080566339e-04
+    9  3.5880864338551583e-03 -8.3291497817817133e-03 -1.6629312246477079e-02
+   10  3.2193494737599039e-04  6.8203760452628410e-04 -1.4590168253026048e-04
+   11 -3.7645937681506291e-03 -6.5457646086292147e-03 -6.2933396080559695e-03
+   12  9.6775971858663584e-04 -6.5412431179954556e-04 -1.4911729864314916e-03
+   13 -1.3236241180578593e-03  1.6172374806127008e-03 -6.1192476666208930e-04
+   14  3.1820466835756922e-03 -7.0137200098607808e-03  2.4247294180746591e-03
+   15 -3.3775929249580221e-03  4.3714311542645894e-04  1.4901523418484794e-02
+   16 -1.8137388689900075e-04 -2.8790510242829488e-04  1.5850222165835182e-03
+   17  5.6799086787377999e-04  2.7020817344844682e-04  5.3751629851417240e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
    20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
@@ -80,4 +81,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.0124998311159761e+00  1.9682321519591596e+01  3.7883914181870679e+01
+    2  3.1304748515804327e+01  3.1735147209794683e+01  3.3506624646980455e+01
+    3  2.2197619356262216e+01  9.5964148014200212e+00  1.0018701888133929e+01
+    4 -2.2925035388947208e+01 -1.7268817514260277e+00 -6.4238401477697584e+00
+    5 -1.8317034992438174e+01  5.6865300805017029e+01  9.3866377577176667e+00
+    6 -5.8014798806018447e+01  1.0521365093107576e+01  1.1018817099660858e+01
+    7  1.7002858452108327e+01  2.2216839813185452e+01  1.4072539705651169e+01
+    8 -4.5214233698263371e+01  3.1067017406665837e+01  7.7706963464292214e+00
+    9 -1.5117631388935992e+01 -3.3350320503611997e+01  4.8169884280578515e+01
+   10  1.1517938149998736e+01  8.8191651220009604e-01 -1.7255449085517540e+01
+   11  1.0349229723879549e+01  7.6482164072936826e+01  7.1283274042611522e+00
+   12 -3.6573842758754251e+00 -8.0828163783943268e+00  2.0863198218211974e+01
+   13 -2.6030678794387281e+01 -3.3853184606289313e+00  5.8222181879036626e+01
+   14 -2.0091140090056427e+01  2.5296096619438533e+00  5.0767210533944045e+01
+   15 -3.7356553240355069e+01  2.4129733052318327e+00  3.4028113212218109e+01
+   16  9.1018118836520419e+00  2.2866714519115654e+01  1.2827700966519586e+00
+   17 -1.3095170221983704e+01  1.1834456458118769e+01 -2.7690750508703643e+00
+   18  3.6923905678275972e+01 -4.8452896603006629e+01  4.6791656214139635e+01
+   19 -3.4922673408570279e+00 -1.6758304527193135e+00  2.1461257989774921e+01
+   20  5.8139191351577928e+01 -2.4182337131991854e+01 -7.2035111370324136e+00
+   21 -1.5855429850534771e+01 -1.4961013238349713e+01  2.0251611940566924e+01
+   22 -3.7488719078728421e+00 -3.5905878830962223e+01 -3.0067184354921146e+01
+   23 -8.6228611844314340e+00  3.4186511472012427e+01 -1.2841613920093099e+01
+   24  1.8773442106149677e+01 -1.5772957526947746e+01 -2.3113007482616975e+01
+   25  1.4413043635253722e+00 -8.2060640707646897e+00 -2.8034644356237699e+01
+   26  2.0223486241785100e+01 -7.8930903329601589e+00 -1.0668274064581684e+01
+   27 -1.1365103173162456e+01 -3.9925908341195530e+01 -5.1148655887617643e+01
+   28  3.6648578698064367e+00  1.7832410201915763e+00 -1.3069662579365211e+00
+   29  2.4129203274350708e+01  4.3140161737654658e+01 -2.2707274398106854e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
index 4b815ef384..0eaa00db36 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:05:44 2024
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
@@ -47,21 +48,21 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  8.0441098013536900e-04  7.1566696890217009e-04 -4.3319530641127335e-04
-    2  4.9019924927833974e-03 -4.7801485992371362e-03  8.0763763167138545e-03
-    3 -1.0296827041707426e-03  1.9681821177098759e-03 -4.0661362502986771e-04
-    4 -2.4750904667702675e-03 -4.0142184848872351e-04 -7.4645414457473643e-03
-    5 -1.0920223377262466e-02 -1.0990650916587272e-02  7.1259821326181468e-03
+    1  8.0441098013536922e-04  7.1566696890216987e-04 -4.3319530641127346e-04
+    2  4.9019924927833974e-03 -4.7801485992371336e-03  8.0763763167138562e-03
+    3 -1.0296827041707426e-03  1.9681821177098763e-03 -4.0661362502986766e-04
+    4 -2.4750904667702675e-03 -4.0142184848872438e-04 -7.4645414457473643e-03
+    5 -1.0920223377262466e-02 -1.0990650916587274e-02  7.1259821326181451e-03
     6 -9.5250936177773566e-05  1.3338845867289183e-03  5.4216231888479466e-04
     7 -4.3622272484028061e-05 -6.9095838256533388e-04 -6.9347553685684493e-04
     8  2.6770309186413674e-04 -6.5039173203211488e-04  6.8080720281545992e-04
     9  3.9551108074098729e-03 -9.3129436730056761e-03 -1.8150317067617373e-02
-   10  3.9268045122209367e-04  7.8613414593941687e-04 -1.8443604077645880e-04
+   10  3.9268045122209367e-04  7.8613414593941687e-04 -1.8443604077645888e-04
    11 -4.1884490183000996e-03 -7.1206276521598860e-03 -6.7115880881258904e-03
-   12  1.1515461519926520e-03 -7.7600056283407145e-04 -1.7352241098650581e-03
-   13 -1.2037022170798494e-03  2.1033375439546294e-03 -6.8928778601844956e-04
-   14  3.5046339401241904e-03 -8.0020522800663824e-03  2.6034033369112244e-03
-   15 -3.9825896439104579e-03  1.5687388979248248e-04  1.6410860063121452e-02
+   12  1.1515461519926524e-03 -7.7600056283407166e-04 -1.7352241098650581e-03
+   13 -1.2037022170798490e-03  2.1033375439546290e-03 -6.8928778601844891e-04
+   14  3.5046339401241904e-03 -8.0020522800663824e-03  2.6034033369112253e-03
+   15 -3.9825896439104579e-03  1.5687388979248213e-04  1.6410860063121459e-02
    16 -2.1359275515571666e-04 -3.5441416299211248e-04  1.8682699034667436e-03
    17  6.8808524051577229e-04  3.2653076879221409e-04  6.4078607994587312e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
@@ -76,4 +77,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.1369442148570865e+00  1.9344329280997965e+01  3.7344506939264207e+01
+    2  3.0372242336331482e+01  3.0516736906001874e+01  3.1837679095375965e+01
+    3  2.1817318817985253e+01  9.4576413065995695e+00  9.8636459614053820e+00
+    4 -2.1859322113371874e+01 -1.0401405983068739e+00 -6.4154018256568133e+00
+    5 -1.6984681658568327e+01  5.5916090651560040e+01  8.8272011818718816e+00
+    6 -5.5445401523514889e+01  1.0180538866331212e+01  1.0772053030432435e+01
+    7  1.8266604749251279e+01  2.1133479721233556e+01  1.4209146957622119e+01
+    8 -4.3619353226873464e+01  3.0173491608019667e+01  7.5845536355433731e+00
+    9 -1.4972711327577034e+01 -3.2426165839548453e+01  4.7557419242889260e+01
+   10  1.0333541801876125e+01  1.3064173904648970e+00 -1.6281096208357916e+01
+   11  9.9463019103210613e+00  7.5793545085830772e+01  7.3376780539143125e+00
+   12 -4.3477468764010609e+00 -8.1149312707506045e+00  2.1294974920295019e+01
+   13 -2.5499326677842884e+01 -4.0243913648910663e+00  5.7246138756449035e+01
+   14 -1.9683515377820925e+01  2.4820181675524071e+00  4.9348962151675231e+01
+   15 -3.7855165768175027e+01  2.1221904028945908e+00  3.4104393401183650e+01
+   16  8.7158940337050286e+00  2.1868069478502083e+01  1.5554899051274487e+00
+   17 -1.3272387048726866e+01  1.1831520641370773e+01 -2.7741884943671709e+00
+   18  3.6389100706671151e+01 -4.6952265624106118e+01  4.5604293213892028e+01
+   19 -3.6996258348060067e+00 -1.1557494761353593e+00  2.0757209307809553e+01
+   20  5.7445951329295376e+01 -2.4306027467396433e+01 -7.4743937873436552e+00
+   21 -1.6223863094107173e+01 -1.4593925365079004e+01  1.9953362336512413e+01
+   22 -3.2058029620351300e+00 -3.5223897380584305e+01 -2.9218653334039352e+01
+   23 -8.1678114304270526e+00  3.3245566444795379e+01 -1.2476865309174510e+01
+   24  1.8570656282853857e+01 -1.5481789966966369e+01 -2.2352134119257013e+01
+   25  1.7658057211937717e+00 -8.1674590394669622e+00 -2.8080610896993186e+01
+   26  1.9981245915490664e+01 -7.8110010956728546e+00 -1.0521226534863638e+01
+   27 -1.0527945105027145e+01 -3.9204819734927668e+01 -5.1025650554957828e+01
+   28  3.9126067084806371e+00  2.3092835764055835e+00 -1.3933264500680171e+00
+   29  2.4598237451858992e+01  4.2569045443064546e+01 -2.2681691321733148e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml
index af28b5ee60..4ea520aba9 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:06:12 2024
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
@@ -47,22 +48,22 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  8.0473659311712108e-04  7.1569249347906293e-04 -4.3342870018006266e-04
-    2  4.8898479203602872e-03 -4.7827042023383653e-03  8.0841799193837622e-03
-    3 -1.0294756367549977e-03  1.9683076071813905e-03 -4.0617066185945003e-04
-    4 -2.4747982635460650e-03 -4.0369263662479350e-04 -7.4617063284330562e-03
+    1  8.0473659311712130e-04  7.1569249347906293e-04 -4.3342870018006266e-04
+    2  4.8898479203602872e-03 -4.7827042023383653e-03  8.0841799193837639e-03
+    3 -1.0294756367549977e-03  1.9683076071813905e-03 -4.0617066185944997e-04
+    4 -2.4747982635460650e-03 -4.0369263662479437e-04 -7.4617063284330570e-03
     5 -1.0926646593906205e-02 -1.0990152085046808e-02  7.1139929395277850e-03
-    6 -9.5067271206254411e-05  1.3336935657649609e-03  5.4214461928120254e-04
+    6 -9.5067271206254411e-05  1.3336935657649609e-03  5.4214461928120232e-04
     7 -4.3586025236289389e-05 -6.9109610170650215e-04 -6.9337762329437880e-04
-    8  2.6803899143798955e-04 -6.5040541267279931e-04  6.8116655292381478e-04
+    8  2.6803899143798955e-04 -6.5040541267279953e-04  6.8116655292381478e-04
     9  3.9386905614672216e-03 -9.3112400668916677e-03 -1.8163977072531323e-02
-   10  3.9247060772836721e-04  7.8592522562680449e-04 -1.8488118631442108e-04
-   11 -4.1794652638823824e-03 -7.0974426331113054e-03 -6.7076698172827591e-03
-   12  1.1514884390152259e-03 -7.7558890534917975e-04 -1.7352975395072093e-03
-   13 -1.2091918935275532e-03  2.1057712474429279e-03 -6.8173220473209044e-04
-   14  3.4935556917242974e-03 -8.0116807211232828e-03  2.6013722731623324e-03
-   15 -3.9745580146274334e-03  1.4335430630175937e-04  1.6407163363653991e-02
-   16 -2.1348158583193186e-04 -3.5449321712298289e-04  1.8683099741508020e-03
+   10  3.9247060772836754e-04  7.8592522562680460e-04 -1.8488118631442121e-04
+   11 -4.1794652638823824e-03 -7.0974426331113036e-03 -6.7076698172827591e-03
+   12  1.1514884390152259e-03 -7.7558890534918008e-04 -1.7352975395072089e-03
+   13 -1.2091918935275532e-03  2.1057712474429275e-03 -6.8173220473209011e-04
+   14  3.4935556917242965e-03 -8.0116807211232863e-03  2.6013722731623328e-03
+   15 -3.9745580146274342e-03  1.4335430630175834e-04  1.6407163363653991e-02
+   16 -2.1348158583193186e-04 -3.5449321712298267e-04  1.8683099741508020e-03
    17  6.8803503268433628e-04  3.2662083176268592e-04  6.4072364607846313e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -76,4 +77,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.1403759666565509e+00  1.9281929610299720e+01  3.7235380474171713e+01
+    2  3.0340583242959461e+01  3.0494180188781673e+01  3.1832412100309746e+01
+    3  2.1834385201299796e+01  9.5214771278104884e+00  9.9078886460567261e+00
+    4 -2.1891092268373558e+01 -9.9863963616844353e-01 -6.4457164244150640e+00
+    5 -1.7064404784024017e+01  5.5982980061428862e+01  8.8639899167837601e+00
+    6 -5.5462360531960748e+01  1.0135485103209382e+01  1.0682510074463719e+01
+    7  1.8324887082603652e+01  2.0930226066638173e+01  1.4164473028447718e+01
+    8 -4.3515896635067904e+01  3.0227947771508358e+01  7.6213564711468473e+00
+    9 -1.4836923218200029e+01 -3.2373064334732746e+01  4.7191725796077492e+01
+   10  1.0246878924161699e+01  1.3897136953954980e+00 -1.6290924115760532e+01
+   11  1.0029538875094079e+01  7.5954385873580861e+01  7.3007469981317552e+00
+   12 -4.3426796855790597e+00 -8.1001966077911440e+00  2.1257757278516614e+01
+   13 -2.5500259865449323e+01 -4.0349873849006990e+00  5.7253943532785428e+01
+   14 -1.9740783538668413e+01  2.4880810057925693e+00  4.9332890100392994e+01
+   15 -3.7858651755052200e+01  2.1350171800377793e+00  3.4131916822482452e+01
+   16  8.7293637958320645e+00  2.1899924453569003e+01  1.5797402965748808e+00
+   17 -1.3199648722212999e+01  1.1876311023285911e+01 -2.7807378187367293e+00
+   18  3.6467281693815110e+01 -4.6970689063609505e+01  4.5649670999077372e+01
+   19 -3.7489510684109106e+00 -1.0981176436594002e+00  2.0800734648433416e+01
+   20  5.7455033084251959e+01 -2.4326458008696171e+01 -7.4899387014093648e+00
+   21 -1.6206139757210817e+01 -1.4585380569514930e+01  1.9939522726360000e+01
+   22 -3.2047183062536964e+00 -3.5248879836386912e+01 -2.9237401932692304e+01
+   23 -8.1664301417481564e+00  3.3251331282719484e+01 -1.2478883645206089e+01
+   24  1.8548205929810106e+01 -1.5471259314702470e+01 -2.2359754776206874e+01
+   25  1.7957735711802272e+00 -8.1588343339867144e+00 -2.8068048033883585e+01
+   26  1.9987257688262208e+01 -7.8181391565781881e+00 -1.0516987997090540e+01
+   27 -1.0524888031562181e+01 -3.9194439310101828e+01 -5.1012481861329647e+01
+   28  3.9261232456793254e+00  2.2974819477802875e+00 -1.3982370338143464e+00
+   29  2.4614874924109493e+01  4.2553358575986294e+01 -2.2682298252059319e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml
index e259476ef3..d95542744f 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
-epsilon: 5e-14
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:06:24 2024
+epsilon: 1e-09
 skip_tests:
 prerequisites: ! |
   atom full
@@ -47,22 +48,22 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  8.0473659314045311e-04  7.1569249348053788e-04 -4.3342870019477209e-04
-    2  4.8898479194970776e-03 -4.7827042025493328e-03  8.0841799198950980e-03
-    3 -1.0294756367398522e-03  1.9683076071843977e-03 -4.0617066181897172e-04
-    4 -2.4747982635401457e-03 -4.0369263670034846e-04 -7.4617063284663837e-03
+    1  8.0473659314045333e-04  7.1569249348053766e-04 -4.3342870019477209e-04
+    2  4.8898479194970793e-03 -4.7827042025493302e-03  8.0841799198950980e-03
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+    4 -2.4747982635401457e-03 -4.0369263670034889e-04 -7.4617063284663837e-03
     5 -1.0926646594371462e-02 -1.0990152084938042e-02  7.1139929386532267e-03
     6 -9.5067271190104528e-05  1.3336935657507986e-03  5.4214461927831791e-04
-    7 -4.3586025231105304e-05 -6.9109610172221191e-04 -6.9337762328493019e-04
-    8  2.6803899146373794e-04 -6.5040541267551654e-04  6.8116655294853557e-04
-    9  3.9386905601377338e-03 -9.3112400666159056e-03 -1.8163977073503805e-02
-   10  3.9247060769256306e-04  7.8592522559452823e-04 -1.8488118637534633e-04
-   11 -4.1794652628278275e-03 -7.0974426301502243e-03 -6.7076698165187305e-03
-   12  1.1514884390163200e-03 -7.7558890532261431e-04 -1.7352975395074880e-03
-   13 -1.2091918941598333e-03  2.1057712476064984e-03 -6.8173220414898580e-04
-   14  3.4935556908446269e-03 -8.0116807223612977e-03  2.6013722730781614e-03
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-   16 -2.1348158581808053e-04 -3.5449321713051474e-04  1.8683099741583740e-03
+    7 -4.3586025231105277e-05 -6.9109610172221191e-04 -6.9337762328493019e-04
+    8  2.6803899146373794e-04 -6.5040541267551654e-04  6.8116655294853568e-04
+    9  3.9386905601377330e-03 -9.3112400666159056e-03 -1.8163977073503805e-02
+   10  3.9247060769256306e-04  7.8592522559452823e-04 -1.8488118637534644e-04
+   11 -4.1794652628278292e-03 -7.0974426301502243e-03 -6.7076698165187305e-03
+   12  1.1514884390163200e-03 -7.7558890532261463e-04 -1.7352975395074880e-03
+   13 -1.2091918941598333e-03  2.1057712476064989e-03 -6.8173220414898385e-04
+   14  3.4935556908446252e-03 -8.0116807223612977e-03  2.6013722730781623e-03
+   15 -3.9745580139864227e-03  1.4335430539960781e-04  1.6407163363297211e-02
+   16 -2.1348158581808055e-04 -3.5449321713051452e-04  1.8683099741583740e-03
    17  6.8803503267879525e-04  3.2662083177018096e-04  6.4072364607216500e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -76,4 +77,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
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+   26  1.9987257689466691e+01 -7.8181391579229382e+00 -1.0516987996373377e+01
+   27 -1.0524888030911917e+01 -3.9194439307774175e+01 -5.1012481858332137e+01
+   28  3.9261232485831696e+00  2.2974819448840798e+00 -1.3982370348710909e+00
+   29  2.4614874928044500e+01  4.2553358572515293e+01 -2.2682298252282088e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml
index 994da49410..41f021897a 100644
--- a/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:11:49 2024
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
@@ -16,9 +17,9 @@ post_commands: ! |
   fix test solute nvt/sphere temp 50.0 ${t_target} 1.0 mtk no tchain 1
 input_file: in.dipole
 natoms: 29
-global_scalar: 9.924697652139484
+global_scalar: 9.924697652139486
 global_vector: ! |-
-  4 0.437308072017019 0.3665139279582143 8.603313153695396 1.3213844984440877
+  4 0.43730807201701904 0.36651392795821436 8.603313153695398 1.3213844984440881
 run_pos: ! |2
     1 -2.7857754700604942e-01  2.4737788516853181e+00 -1.7257396330013031e-01
     2  3.0850115944710327e-01  2.9513142622511719e+00 -8.4681556480583575e-01
@@ -50,22 +51,22 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  5.2257770354932143e-04  4.7726828362807121e-04 -3.0522943208439774e-04
-    2  3.4303751874469003e-03 -4.2180945960502980e-03  5.7574961491201398e-03
-    3 -6.3573466121110811e-04  1.3140213521350942e-03 -2.7079367477976328e-04
-    4 -1.7843971684490083e-03 -1.5758975301724681e-04 -5.2242082857429824e-03
-    5 -8.2227072251703382e-03 -8.5099569970796211e-03  5.4461443188764105e-03
+    1  5.2257770354932143e-04  4.7726828362807121e-04 -3.0522943208439790e-04
+    2  3.4303751874469003e-03 -4.2180945960502972e-03  5.7574961491201398e-03
+    3 -6.3573466121110811e-04  1.3140213521350942e-03 -2.7079367477976312e-04
+    4 -1.7843971684490083e-03 -1.5758975301724708e-04 -5.2242082857429824e-03
+    5 -8.2227072251703399e-03 -8.5099569970796211e-03  5.4461443188764088e-03
     6 -3.5789209403806882e-05  8.6848093647978698e-04  3.1971012031399484e-04
     7 -2.0124049923183825e-05 -4.3697732547062816e-04 -4.3839548145203471e-04
     8  1.5805774595943574e-04 -4.0027425549530720e-04  5.0330078142215716e-04
     9  2.8822403754462040e-03 -6.8160818050074920e-03 -1.4036982183720428e-02
-   10  2.4663804309963582e-04  5.4279437979848041e-04 -1.1317926570306191e-04
-   11 -3.1643374866053924e-03 -5.2717858128617642e-03 -4.7921591091986630e-03
-   12  7.5165507333444881e-04 -5.1625440836408545e-04 -1.1731908604625759e-03
-   13 -1.4118493310107784e-03  1.1905767851418925e-03 -4.3306400341165912e-04
-   14  2.7000698448074781e-03 -5.6421006571202893e-03  2.4657183892946829e-03
-   15 -2.5296352230596542e-03  4.9931947404907107e-04  1.2186033148767308e-02
-   16 -1.5201520334258572e-04 -2.1134042562761163e-04  1.2515192941693033e-03
+   10  2.4663804309963582e-04  5.4279437979848041e-04 -1.1317926570306194e-04
+   11 -3.1643374866053928e-03 -5.2717858128617642e-03 -4.7921591091986630e-03
+   12  7.5165507333444903e-04 -5.1625440836408534e-04 -1.1731908604625759e-03
+   13 -1.4118493310107784e-03  1.1905767851418921e-03 -4.3306400341165853e-04
+   14  2.7000698448074786e-03 -5.6421006571202893e-03  2.4657183892946824e-03
+   15 -2.5296352230596559e-03  4.9931947404907074e-04  1.2186033148767310e-02
+   16 -1.5201520334258574e-04 -2.1134042562761152e-04  1.2515192941693033e-03
    17  4.4810518325242042e-04  2.0606663095337982e-04  3.9041801229218036e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -79,4 +80,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.1647479505817486e+00  1.9357854481281628e+01  3.7382095469801669e+01
+    2  3.0399315613293311e+01  3.0488051135473462e+01  3.1728765947776601e+01
+    3  2.2007507947491852e+01  9.4109998472825360e+00  9.8661001086723026e+00
+    4 -2.1950531720941324e+01 -1.0737412605116079e+00 -6.4281696957501318e+00
+    5 -1.6930079491113258e+01  5.6073518561418972e+01  8.8118719638429521e+00
+    6 -5.5485763909032769e+01  1.0218557927200671e+01  1.0838895552811653e+01
+    7  1.8274326315933930e+01  2.1216280114332651e+01  1.4239716147511169e+01
+    8 -4.3381267441302278e+01  3.0143904332030072e+01  7.6018916372387642e+00
+    9 -1.4934802548271753e+01 -3.2261821345722943e+01  4.7416505231431628e+01
+   10  1.0289618520530993e+01  1.3758943483850052e+00 -1.6328406293854261e+01
+   11  1.0022735700488102e+01  7.5963128697318808e+01  7.3062507665818677e+00
+   12 -4.2090738469241007e+00 -8.1165678952507214e+00  2.1227230241477443e+01
+   13 -2.5544233766756054e+01 -3.9693193673378122e+00  5.7328310568812682e+01
+   14 -1.9554818948115717e+01  2.4625292894237067e+00  4.9365595084792723e+01
+   15 -3.7732026063957683e+01  2.3516660930031059e+00  3.4270024136423686e+01
+   16  8.6994109169845970e+00  2.1823823960601231e+01  1.5850366309435540e+00
+   17 -1.3251302305826963e+01  1.1835081351476667e+01 -2.7742173173135507e+00
+   18  3.6436604246446350e+01 -4.6921806536773992e+01  4.5605291742591788e+01
+   19 -3.7134483050033200e+00 -1.1451664296014052e+00  2.0787182552853508e+01
+   20  5.7452322820219557e+01 -2.4299279960037826e+01 -7.4670459237528863e+00
+   21 -1.6224953575653984e+01 -1.4594202239704996e+01  1.9953946153191371e+01
+   22 -3.2024997164679143e+00 -3.5228129036774767e+01 -2.9219994848442951e+01
+   23 -8.1719497151916940e+00  3.3245432738961291e+01 -1.2477031579495556e+01
+   24  1.8566283378926865e+01 -1.5480360463086017e+01 -2.2356249481261020e+01
+   25  1.7702057938310602e+00 -8.1663491932637875e+00 -2.8079286197541229e+01
+   26  1.9982234080733210e+01 -7.8123940419804336e+00 -1.0520190172157513e+01
+   27 -1.0531819764937168e+01 -3.9207117548030453e+01 -5.1024512970804658e+01
+   28  3.9143073850182430e+00  2.3112509566228780e+00 -1.3939273469717621e+00
+   29  2.4603599138901966e+01  4.2571715320386566e+01 -2.2684445980646203e+01
 ...

From 093490afad38fb8efaffae7919407b61974cd963 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 23:21:29 -0400
Subject: [PATCH 055/336] Update fix-timestep-nph_sphere.yaml

---
 .../tests/fix-timestep-nph_sphere.yaml        | 71 +++++++++++++------
 1 file changed, 51 insertions(+), 20 deletions(-)

diff --git a/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml
index bd4a0129a0..40a4fc1c6e 100644
--- a/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
-epsilon: 2e-13
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:15:54 2024
+epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
   atom full
@@ -16,9 +17,9 @@ post_commands: ! |
   fix test solute nph/sphere aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
 input_file: in.dipole
 natoms: 29
-global_scalar: 2.6530736625996387
+global_scalar: 2.6530736625996396
 global_vector: ! |-
-  24 -0.0002936071734534549 -0.0002936071734534549 -0.009802195812217975 -0.0002295892446149488 -0.0002295892446149488 -0.009426150676164043 0.00038215586827905577 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921652 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.001571221380284989 0.001571221380284989 2.6485187819688587 7.59422701888457e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678706 3.960194290753771e-05 3.973352558103608e-05
+  24 -0.0002936071734534543 -0.0002936071734534543 -0.009802195812217977 -0.00022958924461494824 -0.00022958924461494824 -0.009426150676164044 0.00038215586827905636 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921663 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.0015712213802849813 0.0015712213802849813 2.6485187819688596 7.594227018884582e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678734 3.960194290753771e-05 3.973352558103608e-05
 run_pos: ! |2
     1 -2.7827104751341025e-01  2.4732379209353574e+00 -1.7098367287678773e-01
     2  3.0951603206194456e-01  2.9505189917751125e+00 -8.3691694167351027e-01
@@ -50,22 +51,22 @@ run_pos: ! |2
    28 -2.7398474814917915e+00 -4.0195447873597807e+00  1.5674291899980410e+00
    29 -1.3104384550303312e+00 -3.5982420074671468e+00  2.2459227533114134e+00
 run_vel: ! |2
-    1  8.0241784898899828e-04  7.1649810278735077e-04 -4.3254783495965662e-04
-    2  4.9920840652361133e-03 -4.7901355269901000e-03  8.0415105059913512e-03
-    3 -1.0246626622144124e-03  1.9728648029617439e-03 -4.1786270885854951e-04
-    4 -2.5514266874426881e-03 -3.8470310506856980e-04 -7.6419956671648758e-03
-    5 -1.0997203136770465e-02 -1.1100959801421185e-02  7.4710776737198633e-03
-    6 -9.6097534134826346e-05  1.3350328233459241e-03  5.6128607413785875e-04
-    7 -4.3022722269905067e-05 -6.9147676609541530e-04 -7.0822487621355530e-04
-    8  2.6656323611303379e-04 -6.4929896813388250e-04  6.8721556911616026e-04
-    9  4.0217754987332526e-03 -9.3762987441709713e-03 -1.8217220558355389e-02
-   10  3.9241017078855885e-04  7.9179015547129058e-04 -1.8323030547845367e-04
+    1  8.0241784898899828e-04  7.1649810278735066e-04 -4.3254783495965700e-04
+    2  4.9920840652361133e-03 -4.7901355269900983e-03  8.0415105059913530e-03
+    3 -1.0246626622144126e-03  1.9728648029617439e-03 -4.1786270885854935e-04
+    4 -2.5514266874426894e-03 -3.8470310506857024e-04 -7.6419956671648758e-03
+    5 -1.0997203136770467e-02 -1.1100959801421187e-02  7.4710776737198625e-03
+    6 -9.6097534134826292e-05  1.3350328233459241e-03  5.6128607413785875e-04
+    7 -4.3022722269905081e-05 -6.9147676609541530e-04 -7.0822487621355530e-04
+    8  2.6656323611303379e-04 -6.4929896813388250e-04  6.8721556911616037e-04
+    9  4.0217754987332535e-03 -9.3762987441709713e-03 -1.8217220558355389e-02
+   10  3.9241017078855896e-04  7.9179015547129069e-04 -1.8323030547845370e-04
    11 -4.1986571777318281e-03 -7.2528133986728104e-03 -6.9700940876634846e-03
-   12  1.1518085352395190e-03 -7.7797212668168298e-04 -1.7491524590193149e-03
-   13 -1.1763167453607117e-03  2.1016758888847335e-03 -7.0140970399881471e-04
-   14  3.4959302252370907e-03 -8.0425729559116862e-03  2.4731781160335130e-03
-   15 -4.0163275838685742e-03  2.2205560641153996e-04  1.6595018075308821e-02
-   16 -2.0953855224036243e-04 -3.5810043463447016e-04  1.8771712621666709e-03
+   12  1.1518085352395190e-03 -7.7797212668168298e-04 -1.7491524590193151e-03
+   13 -1.1763167453607115e-03  2.1016758888847335e-03 -7.0140970399881373e-04
+   14  3.4959302252370907e-03 -8.0425729559116862e-03  2.4731781160335134e-03
+   15 -4.0163275838685760e-03  2.2205560641153996e-04  1.6595018075308821e-02
+   16 -2.0953855224036243e-04 -3.5810043463447005e-04  1.8771712621666709e-03
    17  6.8683193653879806e-04  3.2771494523541197e-04  6.5315694215737502e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -79,4 +80,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.1277161704021292e+00  1.9449452655391706e+01  3.7526664376281076e+01
+    2  3.0767989688067036e+01  3.1095664573129632e+01  3.2697892011874927e+01
+    3  2.2092207761253846e+01  9.6389338768691211e+00  1.0028127498688024e+01
+    4 -2.2507178174395555e+01 -1.4197261018991352e+00 -6.4386615845757671e+00
+    5 -1.7803941502083841e+01  5.6481225018439211e+01  9.1704798140842918e+00
+    6 -5.6807841245066328e+01  1.0336633607370787e+01  1.0855422628049993e+01
+    7  1.7428760073365702e+01  2.1735188288933355e+01  1.4079824771977533e+01
+    8 -4.4582355436297512e+01  3.0450757248883821e+01  7.5829367294428769e+00
+    9 -1.5094915829787968e+01 -3.3576533301413953e+01  4.8166397377135084e+01
+   10  1.0973094347830360e+01  1.0218907002108992e+00 -1.6721347822643487e+01
+   11  1.0199558212882648e+01  7.6450610248304358e+01  7.2537880757255460e+00
+   12 -4.0506844338089891e+00 -8.0783058629913533e+00  2.1055641652117071e+01
+   13 -2.5706624333996821e+01 -3.7331353985395603e+00  5.7614346871351920e+01
+   14 -2.0102378399944961e+01  2.5390298020315729e+00  4.9962644272992485e+01
+   15 -3.7648498429414794e+01  2.0383290723231617e+00  3.3833639045692223e+01
+   16  8.8927003637482454e+00  2.2317953694806178e+01  1.5164434404993270e+00
+   17 -1.3327651474225521e+01  1.1591459940419933e+01 -2.7283321708754809e+00
+   18  3.6524766681800806e+01 -4.7816118461394638e+01  4.6213750281233303e+01
+   19 -3.6246551451623761e+00 -1.3874877124324456e+00  2.1151300943644827e+01
+   20  5.7826471881067590e+01 -2.4328702316447824e+01 -7.4041280047991904e+00
+   21 -1.5962315578441567e+01 -1.4839879129664279e+01  2.0149340395387977e+01
+   22 -3.4861177509964607e+00 -3.5697227554916346e+01 -2.9750776757149413e+01
+   23 -8.2634839072258348e+00  3.3737771191416826e+01 -1.2660276418845287e+01
+   24  1.8703854501504455e+01 -1.5645088023891809e+01 -2.2733605897829513e+01
+   25  1.5612004327982518e+00 -8.2018511111335837e+00 -2.8085016931855002e+01
+   26  2.0140400378282479e+01 -7.8754459706884248e+00 -1.0601583601036417e+01
+   27 -1.0975843760114651e+01 -3.9669607217153306e+01 -5.1221146281394347e+01
+   28  3.8358449521425966e+00  2.0130999061460240e+00 -1.3672233012382646e+00
+   29  2.4433070051020643e+01  4.2903727282924805e+01 -2.2734945786369632e+01
 ...

From ea6905a4b722c8e3d6f2c858cb54307f931b0e53 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 23:33:19 -0400
Subject: [PATCH 056/336] bugfix for NPH target temperature ptemp

---
 src/KOKKOS/fix_nh_kokkos.cpp | 21 +++++++++++++--------
 1 file changed, 13 insertions(+), 8 deletions(-)

diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 7e2d6a619e..588a8658e1 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -13,7 +13,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Stan Moore (SNL)
+   Contributing authors: Stan Moore (SNL)
+                         Mitch Murphy (alphataubio@gmail.com)
 ------------------------------------------------------------------------- */
 
 #include "fix_nh_kokkos.h"
@@ -37,6 +38,7 @@ using namespace FixConst;
 
 static constexpr double DELTAFLIP = 0.1;
 static constexpr double TILTMAX = 1.5;
+static constexpr double EPSILON = 1.0e-6;
 
 enum{NOBIAS,BIAS};
 enum{NONE,XYZ,XY,YZ,XZ};
@@ -90,18 +92,21 @@ void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
   } else if (pstat_flag) {
 
     // t0 = reference temperature for masses
+    // set equal to either ptemp or the current temperature
     // cannot be done in init() b/c temperature cannot be called there
     // is b/c Modify::init() inits computes after fixes due to dof dependence
-    // guesstimate a unit-dependent t0 if actual T = 0.0
+    // error if T less than 1e-6
     // if it was read in from a restart file, leave it be
 
     if (t0 == 0.0) {
-      atomKK->sync(temperature->execution_space,temperature->datamask_read);
-      t0 = temperature->compute_scalar();
-      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-      if (t0 == 0.0) {
-        if (strcmp(update->unit_style,"lj") == 0) t0 = 1.0;
-        else t0 = 300.0;
+      if (p_temp_flag) {
+        t0 = p_temp;
+      } else {
+        atomKK->sync(temperature->execution_space,temperature->datamask_read);
+        t0 = temperature->compute_scalar();
+        atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+        if (t0 < EPSILON)
+          error->all(FLERR,"Current temperature too close to zero, consider using ptemp keyword");
       }
     }
     t_target = t0;

From ab558fb1747aa81a2533a6a8680dc6ead560a685 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Sun, 4 Aug 2024 23:39:57 -0400
Subject: [PATCH 057/336] remove whitespace

---
 src/KOKKOS/fix_nh_kokkos.cpp        | 1 -
 src/KOKKOS/fix_wall_lj93_kokkos.cpp | 2 +-
 src/KOKKOS/fix_wall_lj93_kokkos.h   | 2 +-
 3 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 588a8658e1..454b2c14dc 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -312,7 +312,6 @@ void FixNHKokkos<DeviceType>::remap()
       if (mask[i] & dilate_group_bit)
         domainKK->x2lamda(&x(i,0), &x(i,0));
   }
-  
 
   if (rfix.size() > 0)
     error->all(FLERR,"Cannot (yet) use rigid bodies with fix nh and Kokkos");
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 46d08a43f4..1c817f6478 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -64,7 +64,7 @@ FixWallLJ93Kokkos<DeviceType>::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a
   k_epsilon.template sync<DeviceType>();
   k_sigma.template sync<DeviceType>();
   k_cutoff.template sync<DeviceType>();
-  
+
   memoryKK->create_kokkos(d_coeff1,6,"wall_lj93:coeff1");
   memoryKK->create_kokkos(d_coeff2,6,"wall_lj93:coeff2");
   memoryKK->create_kokkos(d_coeff3,6,"wall_lj93:coeff3");
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h
index 915dcd429a..55d4253751 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.h
@@ -41,7 +41,7 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
   void precompute(int) override;
   void post_force(int) override;
   void wall_particle(int, int, double) override;
-  
+
   int m;
 
   KOKKOS_INLINE_FUNCTION

From 88a32e691638c93bfec22fa7d59f5d75224484bb Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 5 Aug 2024 22:01:40 -0400
Subject: [PATCH 058/336] refactor domain and fix_deform for KOKKOS

---
 src/KOKKOS/domain_kokkos.cpp     |  56 ++++-
 src/KOKKOS/domain_kokkos.h       |  12 +
 src/KOKKOS/fix_deform_kokkos.cpp | 367 ++-----------------------------
 src/KOKKOS/fix_deform_kokkos.h   |  32 +--
 src/domain.cpp                   |  53 +++++
 src/domain.h                     |   3 +
 src/fix_deform.cpp               |  24 +-
 7 files changed, 144 insertions(+), 403 deletions(-)

diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp
index d0865c6afb..6d90c6418c 100644
--- a/src/KOKKOS/domain_kokkos.cpp
+++ b/src/KOKKOS/domain_kokkos.cpp
@@ -563,7 +563,6 @@ void DomainKokkos::operator()(TagDomain_image_flip, const int &i) const {
 void DomainKokkos::lamda2x(int n)
 {
   atomKK->sync(Device,X_MASK);
-
   x = atomKK->k_x.view<LMPDeviceType>();
 
   copymode = 1;
@@ -573,6 +572,21 @@ void DomainKokkos::lamda2x(int n)
   atomKK->modified(Device,X_MASK);
 }
 
+void DomainKokkos::lamda2x(int n, int groupbit_in)
+{
+  atomKK->sync(Device,X_MASK);
+  x = atomKK->k_x.view<LMPDeviceType>();
+  mask = atomKK->k_mask.view<LMPDeviceType>();
+  mask = atomKK->k_mask.view<LMPDeviceType>();
+  groupbit = groupbit_in;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagDomain_lamda2x_group>(0,n),*this);
+  copymode = 0;
+
+  atomKK->modified(Device,X_MASK);
+}
+
 KOKKOS_INLINE_FUNCTION
 void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const {
   const double xi1 = x(i,1);
@@ -582,6 +596,17 @@ void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const {
   x(i,2) = h[2]*xi2 + boxlo[2];
 }
 
+KOKKOS_INLINE_FUNCTION
+void DomainKokkos::operator()(TagDomain_lamda2x_group, const int &i) const {
+  if (mask[i] & groupbit) {
+    const double xi1 = x(i,1);
+    const double xi2 = x(i,2);
+    x(i,0) = h[0]*x(i,0) + h[5]*xi1 + h[4]*xi2 + boxlo[0];
+    x(i,1) = h[1]*xi1 + h[3]*xi2 + boxlo[1];
+    x(i,2) = h[2]*xi2 + boxlo[2];
+  }
+}
+
 /* ----------------------------------------------------------------------
    convert box coords to triclinic 0-1 lamda coords for all N atoms
    lamda = H^-1 (x - x0)
@@ -590,7 +615,6 @@ void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const {
 void DomainKokkos::x2lamda(int n)
 {
   atomKK->sync(Device,X_MASK);
-
   x = atomKK->k_x.view<LMPDeviceType>();
 
   copymode = 1;
@@ -600,6 +624,20 @@ void DomainKokkos::x2lamda(int n)
   atomKK->modified(Device,X_MASK);
 }
 
+void DomainKokkos::x2lamda(int n, int groupbit_in)
+{
+  atomKK->sync(Device,X_MASK);
+  x = atomKK->k_x.view<LMPDeviceType>();
+  mask = atomKK->k_mask.view<LMPDeviceType>();
+  groupbit = groupbit_in;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagDomain_x2lamda_group>(0,n),*this);
+  copymode = 0;
+
+  atomKK->modified(Device,X_MASK);
+}
+
 KOKKOS_INLINE_FUNCTION
 void DomainKokkos::operator()(TagDomain_x2lamda, const int &i) const {
   F_FLOAT delta[3];
@@ -612,3 +650,17 @@ void DomainKokkos::operator()(TagDomain_x2lamda, const int &i) const {
   x(i,2) = h_inv[2]*delta[2];
 }
 
+KOKKOS_INLINE_FUNCTION
+void DomainKokkos::operator()(TagDomain_x2lamda_group, const int &i) const {
+  if (mask[i] & groupbit) {
+    F_FLOAT delta[3];
+    delta[0] = x(i,0) - boxlo[0];
+    delta[1] = x(i,1) - boxlo[1];
+    delta[2] = x(i,2) - boxlo[2];
+
+    x(i,0) = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2];
+    x(i,1) = h_inv[1]*delta[1] + h_inv[3]*delta[2];
+    x(i,2) = h_inv[2]*delta[2];
+  }
+}
+
diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h
index 1693424d34..32e3615405 100644
--- a/src/KOKKOS/domain_kokkos.h
+++ b/src/KOKKOS/domain_kokkos.h
@@ -24,7 +24,9 @@ namespace LAMMPS_NS {
 struct TagDomain_remap_all{};
 struct TagDomain_image_flip{};
 struct TagDomain_lamda2x{};
+struct TagDomain_lamda2x_group{};
 struct TagDomain_x2lamda{};
+struct TagDomain_x2lamda_group{};
 
 class DomainKokkos : public Domain {
  public:
@@ -35,7 +37,9 @@ class DomainKokkos : public Domain {
   void remap_all();
   void image_flip(int, int, int);
   void x2lamda(int) override;
+  void x2lamda(int,int) override;
   void lamda2x(int) override;
+  void lamda2x(int,int) override;
   // forward remaining x2lamda() and lambda2x() variants to parent class
   void x2lamda(double *a, double *b) override { Domain::x2lamda(a,b); }
   void lamda2x(double *a, double *b) override { Domain::lamda2x(a,b); }
@@ -54,18 +58,26 @@ class DomainKokkos : public Domain {
   KOKKOS_INLINE_FUNCTION
   void operator()(TagDomain_lamda2x, const int&) const;
 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDomain_lamda2x_group, const int&) const;
+
   KOKKOS_INLINE_FUNCTION
   void operator()(TagDomain_x2lamda, const int&) const;
 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDomain_x2lamda_group, const int&) const;
+
   static KOKKOS_INLINE_FUNCTION
   Few<double,3> unmap(Few<double,3> prd, Few<double,6> h, int triclinic,
       Few<double,3> x, imageint image);
 
  private:
+  int groupbit;
   double lo[3],hi[3],period[3];
   int n_flip, m_flip, p_flip;
   ArrayTypes<LMPDeviceType>::t_x_array x;
   ArrayTypes<LMPDeviceType>::t_imageint_1d image;
+  ArrayTypes<LMPDeviceType>::t_int_1d mask;
 };
 
 KOKKOS_INLINE_FUNCTION
diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index eb080eefe5..c676d3f26d 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -13,7 +13,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Mitch Murphy (alphataubio@gmail.com)
+   Contributing author:   Pieter in 't Veld (SNL)
+   Refactoring (2024/08): Mitch Murphy (alphataubio@gmail.com)
 ------------------------------------------------------------------------- */
 
 #include "fix_deform_kokkos.h"
@@ -26,7 +27,6 @@
 #include "irregular.h"
 #include "kspace.h"
 #include "math_const.h"
-#include "memory_kokkos.h"
 #include "modify.h"
 #include "update.h"
 #include "variable.h"
@@ -37,38 +37,16 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
+enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
+enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
+
 /* ---------------------------------------------------------------------- */
 
-template <class DeviceType>
-FixDeformKokkos<DeviceType>::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(lmp, narg, arg)
+FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(lmp, narg, arg)
 {
   kokkosable = 1;
-  atomKK = (AtomKokkos *) atom;
-  domainKK = (DomainKokkos *) domain;
-  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
-
-  memoryKK->create_kokkos(k_set,6,"fix_deform:set");
-  d_set = k_set.template view<DeviceType>();
-}
-
-template<class DeviceType>
-FixDeformKokkos<DeviceType>::~FixDeformKokkos()
-{
-  if (copymode) return;
-  memoryKK->destroy_kokkos(k_set,set);
-}
-
-
-template <class DeviceType>
-void FixDeformKokkos<DeviceType>::init()
-{
-  FixDeform::init();
-  memcpy((void *)k_set.h_view.data(), (void *)set, sizeof(Set)*6);
-  k_set.template modify<LMPHostType>();
-  k_set.template sync<DeviceType>();
 }
 
 /* ----------------------------------------------------------------------
@@ -81,335 +59,18 @@ void FixDeformKokkos<DeviceType>::init()
     image flags to new values, making eqs in doc of Domain:image_flip incorrect
 ------------------------------------------------------------------------- */
 
-template <class DeviceType>
-void FixDeformKokkos<DeviceType>::pre_exchange()
+void FixDeformKokkos::pre_exchange()
 {
-  if (flip == 0) return;
-
-  domainKK->yz = d_set[3].tilt_target = d_set[3].tilt_flip;
-  domainKK->xz = d_set[4].tilt_target = d_set[4].tilt_flip;
-  domainKK->xy = d_set[5].tilt_target = d_set[5].tilt_flip;
-  domainKK->set_global_box();
-  domainKK->set_local_box();
-
-  domainKK->image_flip(flipxy, flipxz, flipyz);
-
-  // FIXME: just replace with domainKK->remap_all(), is this correct ?
-  //double **x = atom->x;
-  //imageint *image = atom->image;
-  //int nlocal = atom->nlocal;
-  //for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
-  //domain->x2lamda(atom->nlocal);
-  //irregular->migrate_atoms();
-  //domain->lamda2x(atom->nlocal);
-  domainKK->remap_all();
-
-  flip = 0;
+  atomKK->sync(Host,ALL_MASK);
+  FixDeform::pre_exchange();
+  atomKK->modified(Host,ALL_MASK);
 }
 
 /* ---------------------------------------------------------------------- */
 
-template <class DeviceType>
-void FixDeformKokkos<DeviceType>::end_of_step()
+void FixDeformKokkos::end_of_step()
 {
-  // wrap variable evaluations with clear/add
-
-  if (varflag) modify->clearstep_compute();
-
-  // set new box size for strain-based dims
-
-  apply_strain();
-
-  // set new box size for VOLUME dims that are linked to other dims
-  // NOTE: still need to set h_rate for these dims
-
-  apply_volume();
-
-  if (varflag) modify->addstep_compute(update->ntimestep + nevery);
-
-  update_domain();
-
-  // redo KSpace coeffs since box has changed
-
-  if (kspace_flag) force->kspace->setup();
+  atomKK->sync(Host,ALL_MASK);
+  FixDeform::end_of_step();
+  atomKK->modified(Host,ALL_MASK);
 }
-
-/* ----------------------------------------------------------------------
-   apply strain controls
-------------------------------------------------------------------------- */
-
-template <class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void FixDeformKokkos<DeviceType>::apply_strain()
-{
-  // for NONE, target is current box size
-  // for TRATE, set target directly based on current time, also set h_rate
-  // for WIGGLE, set target directly based on current time, also set h_rate
-  // for VARIABLE, set target directly via variable eval, also set h_rate
-  // for others except VOLUME, target is linear value between start and stop
-
-  double delta = update->ntimestep - update->beginstep;
-  if (delta != 0.0) delta /= update->endstep - update->beginstep;
-
-  for (int i = 0; i < 3; i++) {
-    if (d_set[i].style == NONE) {
-      d_set[i].lo_target = domainKK->boxlo[i];
-      d_set[i].hi_target = domainKK->boxhi[i];
-    } else if (d_set[i].style == TRATE) {
-      double delt = (update->ntimestep - update->beginstep) * update->dt;
-      double shift = 0.5 * ((d_set[i].hi_start - d_set[i].lo_start) * exp(d_set[i].rate * delt));
-      d_set[i].lo_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) - shift;
-      d_set[i].hi_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) + shift;
-      h_rate[i] = d_set[i].rate * domainKK->h[i];
-      h_ratelo[i] = -0.5 * h_rate[i];
-    } else if (d_set[i].style == WIGGLE) {
-      double delt = (update->ntimestep - update->beginstep) * update->dt;
-      double shift = 0.5 * d_set[i].amplitude * sin(MY_2PI * delt / d_set[i].tperiod);
-      d_set[i].lo_target = d_set[i].lo_start - shift;
-      d_set[i].hi_target = d_set[i].hi_start + shift;
-      h_rate[i] = MY_2PI / d_set[i].tperiod * d_set[i].amplitude *
-        cos(MY_2PI * delt / d_set[i].tperiod);
-      h_ratelo[i] = -0.5 * h_rate[i];
-    } else if (d_set[i].style == VARIABLE) {
-      double del = input->variable->compute_equal(d_set[i].hvar);
-      d_set[i].lo_target = d_set[i].lo_start - 0.5 * del;
-      d_set[i].hi_target = d_set[i].hi_start + 0.5 * del;
-      h_rate[i] = input->variable->compute_equal(d_set[i].hratevar);
-      h_ratelo[i] = -0.5 * h_rate[i];
-    } else if (d_set[i].style == FINAL || d_set[i].style == DELTA || d_set[i].style == SCALE ||
-               d_set[i].style == VEL || d_set[i].style == ERATE) {
-      d_set[i].lo_target = d_set[i].lo_start + delta * (d_set[i].lo_stop - d_set[i].lo_start);
-      d_set[i].hi_target = d_set[i].hi_start + delta * (d_set[i].hi_stop - d_set[i].hi_start);
-    }
-  }
-
-  // for triclinic, set new box shape
-  // for NONE, target is current tilt
-  // for TRATE, set target directly based on current time. also set h_rate
-  // for WIGGLE, set target directly based on current time. also set h_rate
-  // for VARIABLE, set target directly via variable eval. also set h_rate
-  // for other styles, target is linear value between start and stop values
-
-  if (triclinic) {
-    for (int i = 3; i < 6; i++) {
-      if (d_set[i].style == NONE) {
-        if (i == 5) d_set[i].tilt_target = domainKK->xy;
-        else if (i == 4) d_set[i].tilt_target = domainKK->xz;
-        else if (i == 3) d_set[i].tilt_target = domainKK->yz;
-      } else if (d_set[i].style == TRATE) {
-        double delt = (update->ntimestep - update->beginstep) * update->dt;
-        d_set[i].tilt_target = d_set[i].tilt_start * exp(d_set[i].rate * delt);
-        h_rate[i] = d_set[i].rate * domainKK->h[i];
-      } else if (d_set[i].style == WIGGLE) {
-        double delt = (update->ntimestep - update->beginstep) * update->dt;
-        d_set[i].tilt_target = d_set[i].tilt_start +
-          d_set[i].amplitude * sin(MY_2PI * delt / d_set[i].tperiod);
-        h_rate[i] = MY_2PI / d_set[i].tperiod * d_set[i].amplitude *
-          cos(MY_2PI * delt / d_set[i].tperiod);
-      } else if (d_set[i].style == VARIABLE) {
-        double delta_tilt = input->variable->compute_equal(d_set[i].hvar);
-        d_set[i].tilt_target = d_set[i].tilt_start + delta_tilt;
-        h_rate[i] = input->variable->compute_equal(d_set[i].hratevar);
-      } else {
-        d_set[i].tilt_target = d_set[i].tilt_start + delta * (d_set[i].tilt_stop - d_set[i].tilt_start);
-      }
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   apply volume controls
-------------------------------------------------------------------------- */
-
-template <class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void FixDeformKokkos<DeviceType>::apply_volume()
-{
-  for (int i = 0; i < 3; i++) {
-    if (d_set[i].style != VOLUME) continue;
-
-    int dynamic1 = d_set[i].dynamic1;
-    int dynamic2 = d_set[i].dynamic2;
-    int fixed = d_set[i].fixed;
-    double v0 = d_set[i].vol_start;
-    double shift = 0.0;
-
-    if (d_set[i].substyle == ONE_FROM_ONE) {
-      shift = 0.5 * (v0 / (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) /
-             (d_set[fixed].hi_start - d_set[fixed].lo_start));
-    } else if (d_set[i].substyle == ONE_FROM_TWO) {
-      shift = 0.5 * (v0 / (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) /
-             (d_set[dynamic2].hi_target - d_set[dynamic2].lo_target));
-    } else if (d_set[i].substyle == TWO_FROM_ONE) {
-      shift = 0.5 * sqrt(v0 * (d_set[i].hi_start - d_set[i].lo_start) /
-                 (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) /
-                 (d_set[fixed].hi_start - d_set[fixed].lo_start));
-    }
-
-    h_rate[i] = (2.0 * shift / (domainKK->boxhi[i] - domainKK->boxlo[i]) - 1.0) / update->dt;
-    h_ratelo[i] = -0.5 * h_rate[i];
-
-    d_set[i].lo_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) - shift;
-    d_set[i].hi_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) + shift;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   Update box domain
-------------------------------------------------------------------------- */
-
-template <class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void FixDeformKokkos<DeviceType>::update_domain()
-{
-  // tilt_target can be large positive or large negative value
-  // add/subtract box lengths until tilt_target is closest to current value
-
-  if (triclinic) {
-    double *h = domainKK->h;
-    for (int i = 3; i < 6; i++) {
-      int idenom = 0;
-      if (i == 5) idenom = 0;
-      else if (i == 4) idenom = 0;
-      else if (i == 3) idenom = 1;
-      double denom = d_set[idenom].hi_target - d_set[idenom].lo_target;
-
-      double current = h[i] / h[idenom];
-
-      while (d_set[i].tilt_target / denom - current > 0.0)
-        d_set[i].tilt_target -= denom;
-      while (d_set[i].tilt_target / denom - current < 0.0)
-        d_set[i].tilt_target += denom;
-      if (fabs(d_set[i].tilt_target / denom - 1.0 - current) <
-          fabs(d_set[i].tilt_target / denom - current))
-        d_set[i].tilt_target -= denom;
-    }
-  }
-
-  // if any tilt ratios exceed 0.5, set flip = 1 and compute new tilt values
-  // do not flip in x or y if non-periodic (can tilt but not flip)
-  //   this is b/c the box length would be changed (dramatically) by flip
-  // if yz tilt exceeded, adjust C vector by one B vector
-  // if xz tilt exceeded, adjust C vector by one A vector
-  // if xy tilt exceeded, adjust B vector by one A vector
-  // check yz first since it may change xz, then xz check comes after
-  // flip is performed on next timestep, before reneighboring in pre-exchange()
-
-  if (triclinic && flipflag) {
-    double xprd = d_set[0].hi_target - d_set[0].lo_target;
-    double yprd = d_set[1].hi_target - d_set[1].lo_target;
-    double xprdinv = 1.0 / xprd;
-    double yprdinv = 1.0 / yprd;
-    if (d_set[3].tilt_target * yprdinv < -0.5 ||
-        d_set[3].tilt_target * yprdinv > 0.5 ||
-        d_set[4].tilt_target * xprdinv < -0.5 ||
-        d_set[4].tilt_target * xprdinv > 0.5 ||
-        d_set[5].tilt_target * xprdinv < -0.5 ||
-        d_set[5].tilt_target * xprdinv > 0.5) {
-      d_set[3].tilt_flip = d_set[3].tilt_target;
-      d_set[4].tilt_flip = d_set[4].tilt_target;
-      d_set[5].tilt_flip = d_set[5].tilt_target;
-
-      flipxy = flipxz = flipyz = 0;
-
-      if (domainKK->yperiodic) {
-        if (d_set[3].tilt_flip * yprdinv < -0.5) {
-          d_set[3].tilt_flip += yprd;
-          d_set[4].tilt_flip += d_set[5].tilt_flip;
-          flipyz = 1;
-        } else if (d_set[3].tilt_flip * yprdinv > 0.5) {
-          d_set[3].tilt_flip -= yprd;
-          d_set[4].tilt_flip -= d_set[5].tilt_flip;
-          flipyz = -1;
-        }
-      }
-      if (domainKK->xperiodic) {
-        if (d_set[4].tilt_flip * xprdinv < -0.5) {
-          d_set[4].tilt_flip += xprd;
-          flipxz = 1;
-        }
-        if (d_set[4].tilt_flip * xprdinv > 0.5) {
-          d_set[4].tilt_flip -= xprd;
-          flipxz = -1;
-        }
-        if (d_set[5].tilt_flip * xprdinv < -0.5) {
-          d_set[5].tilt_flip += xprd;
-          flipxy = 1;
-        }
-        if (d_set[5].tilt_flip * xprdinv > 0.5) {
-          d_set[5].tilt_flip -= xprd;
-          flipxy = -1;
-        }
-      }
-
-      flip = 0;
-      if (flipxy || flipxz || flipyz) flip = 1;
-      if (flip) next_reneighbor = update->ntimestep + 1;
-    }
-  }
-
-  // convert atoms and rigid bodies to lamda coords
-
-  if (remapflag == Domain::X_REMAP) {
-    atomKK->sync(execution_space, X_MASK | MASK_MASK );
-    d_x = atomKK->k_x.template view<DeviceType>();
-    d_mask = atomKK->k_mask.template view<DeviceType>();
-    int nlocal = atomKK->nlocal;
-
-    for (int i = 0; i < nlocal; i++)
-      if (d_mask(i) & groupbit)
-        domainKK->x2lamda(&d_x(i,0), &d_x(i,0));
-
-    for (auto &ifix : rfix)
-      ifix->deform(0);
-  }
-
-  // reset global and local box to new size/shape
-  // only if deform fix is controlling the dimension
-
-  if (dimflag[0]) {
-    domainKK->boxlo[0] = d_set[0].lo_target;
-    domainKK->boxhi[0] = d_set[0].hi_target;
-  }
-  if (dimflag[1]) {
-    domainKK->boxlo[1] = d_set[1].lo_target;
-    domainKK->boxhi[1] = d_set[1].hi_target;
-  }
-  if (dimflag[2]) {
-    domainKK->boxlo[2] = d_set[2].lo_target;
-    domainKK->boxhi[2] = d_set[2].hi_target;
-  }
-  if (triclinic) {
-    if (dimflag[3]) domainKK->yz = d_set[3].tilt_target;
-    if (dimflag[4]) domainKK->xz = d_set[4].tilt_target;
-    if (dimflag[5]) domainKK->xy = d_set[5].tilt_target;
-  }
-
-  domainKK->set_global_box();
-  domainKK->set_local_box();
-
-  // convert atoms and rigid bodies back to box coords
-
-  if (remapflag == Domain::X_REMAP) {
-    atomKK->sync(execution_space, X_MASK | MASK_MASK );
-    d_x = atomKK->k_x.template view<DeviceType>();
-    d_mask = atomKK->k_mask.template view<DeviceType>();
-    int nlocal = atomKK->nlocal;
-
-    for (int i = 0; i < nlocal; i++)
-      if (d_mask(i) & groupbit)
-        domainKK->lamda2x(&d_x(i,0), &d_x(i,0));
-
-    for (auto &ifix : rfix)
-      ifix->deform(1);
-  }
-}
-
-
-namespace LAMMPS_NS {
-template class FixDeformKokkos<LMPDeviceType>;
-#ifdef LMP_KOKKOS_GPU
-template class FixDeformKokkos<LMPHostType>;
-#endif
-}
-
diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h
index 184f1d0b07..81d5dae449 100644
--- a/src/KOKKOS/fix_deform_kokkos.h
+++ b/src/KOKKOS/fix_deform_kokkos.h
@@ -13,9 +13,9 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(deform/kk,FixDeformKokkos<LMPDeviceType>);
-FixStyle(deform/kk/device,FixDeformKokkos<LMPDeviceType>);
-FixStyle(deform/kk/host,FixDeformKokkos<LMPHostType>);
+FixStyle(deform/kk,FixDeformKokkos);
+FixStyle(deform/kk/device,FixDeformKokkos);
+FixStyle(deform/kk/host,FixDeformKokkos);
 // clang-format on
 #else
 
@@ -24,40 +24,16 @@ FixStyle(deform/kk/host,FixDeformKokkos<LMPHostType>);
 #define LMP_FIX_DEFORM_KOKKOS_H
 
 #include "fix_deform.h"
-#include "kokkos_type.h"
 
 namespace LAMMPS_NS {
 
-template <class DeviceType>
 class FixDeformKokkos : public FixDeform {
  public:
-  typedef DeviceType device_type;
-  typedef ArrayTypes<DeviceType> AT;
-
   FixDeformKokkos(class LAMMPS *, int, char **);
-  ~FixDeformKokkos();
 
-  void init() override;
   void pre_exchange() override;
   void end_of_step() override;
-
- private:
-  class DomainKokkos *domainKK;
-
-  typename AT::t_x_array d_x;
-  typename AT::t_int_1d d_mask;
-
-  Kokkos::DualView<Set*, Kokkos::LayoutRight, LMPDeviceType> k_set;
-  Kokkos::View<Set*,Kokkos::LayoutRight,DeviceType> d_set;
-
-  KOKKOS_INLINE_FUNCTION
-  void virtual apply_volume();
-
-  KOKKOS_INLINE_FUNCTION
-  void apply_strain();
-
-  KOKKOS_INLINE_FUNCTION
-  void update_domain();
+  
 };
 
 }
diff --git a/src/domain.cpp b/src/domain.cpp
index db7533f21a..419091775a 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -1663,6 +1663,27 @@ void Domain::remap(double *x)
   if (triclinic) lamda2x(coord,x);
 }
 
+/* ----------------------------------------------------------------------
+   remap all points into the periodic box no matter how far away
+   adjust 3 image flags encoded in image accordingly
+   resulting coord must satisfy lo <= coord < hi
+   MAX is important since coord - prd < lo can happen when coord = hi
+   for triclinic, point is converted to lamda coords (0-1) before doing remap
+   image = 10 bits for each dimension
+   increment/decrement in wrap-around fashion
+------------------------------------------------------------------------- */
+
+void Domain::remap_all()
+{
+  double **x = atom->x;
+  imageint *image = atom->image;
+  int nlocal = atom->nlocal;
+
+  if (triclinic) x2lamda(nlocal);
+  for (int i = 0; i < nlocal; i++) remap(x[i],image[i]);
+  if (triclinic) lamda2x(nlocal);
+}
+
 /* ----------------------------------------------------------------------
    remap xnew to be within half box length of xold
    do it directly, not iteratively, in case is far away
@@ -2188,6 +2209,19 @@ void Domain::lamda2x(int n)
   }
 }
 
+void Domain::lamda2x(int n, int groupbit)
+{
+  double **x = atom->x;
+  int *mask = atom->mask;
+
+  for (int i = 0; i < n; i++)
+    if (mask[i] & groupbit) {
+      x[i][0] = h[0]*x[i][0] + h[5]*x[i][1] + h[4]*x[i][2] + boxlo[0];
+      x[i][1] = h[1]*x[i][1] + h[3]*x[i][2] + boxlo[1];
+      x[i][2] = h[2]*x[i][2] + boxlo[2];
+    }
+}
+
 /* ----------------------------------------------------------------------
    convert box coords to triclinic 0-1 lamda coords for all N atoms
    lamda = H^-1 (x - x0)
@@ -2209,6 +2243,25 @@ void Domain::x2lamda(int n)
   }
 }
 
+void Domain::x2lamda(int n, int groupbit)
+{
+  double delta[3];
+  double **x = atom->x;
+  int *mask = atom->mask;
+
+  for (int i = 0; i < n; i++)
+    if (mask[i] & groupbit) {
+      delta[0] = x[i][0] - boxlo[0];
+      delta[1] = x[i][1] - boxlo[1];
+      delta[2] = x[i][2] - boxlo[2];
+
+      x[i][0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2];
+      x[i][1] = h_inv[1]*delta[1] + h_inv[3]*delta[2];
+      x[i][2] = h_inv[2]*delta[2];
+    }
+
+}
+
 /* ----------------------------------------------------------------------
    convert triclinic 0-1 lamda coords to box coords for one atom
    x = H lamda + x0;
diff --git a/src/domain.h b/src/domain.h
index 6479bd8d44..170156664f 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -136,6 +136,7 @@ class Domain : protected Pointers {
   void closest_image(const double *const, const double *const, double *const);
   void remap(double *, imageint &);
   void remap(double *);
+  void remap_all();
   void remap_near(double *, double *);
   void unmap_inv(double *x, imageint);
   void unmap(double *, imageint);
@@ -166,7 +167,9 @@ class Domain : protected Pointers {
   void boundary_string(char *);
 
   virtual void lamda2x(int);
+  virtual void lamda2x(int, int);
   virtual void x2lamda(int);
+  virtual void x2lamda(int, int);
   virtual void lamda2x(double *, double *);
   virtual void x2lamda(double *, double *);
   int inside(double *);
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index 135d7176e6..bc1c26ccff 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -648,12 +648,8 @@ void FixDeform::pre_exchange()
   domain->set_local_box();
 
   domain->image_flip(flipxy, flipxz, flipyz);
-
-  double **x = atom->x;
-  imageint *image = atom->image;
-  int nlocal = atom->nlocal;
-  for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
-
+  domain->remap_all();
+  
   domain->x2lamda(atom->nlocal);
   irregular->migrate_atoms();
   domain->lamda2x(atom->nlocal);
@@ -898,13 +894,7 @@ void FixDeform::update_domain()
   // convert atoms and rigid bodies to lamda coords
 
   if (remapflag == Domain::X_REMAP) {
-    double **x = atom->x;
-    int *mask = atom->mask;
-    int nlocal = atom->nlocal;
-
-    for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit)
-        domain->x2lamda(x[i], x[i]);
+    domain->x2lamda(atom->nlocal, groupbit);
 
     for (auto &ifix : rfix)
       ifix->deform(0);
@@ -937,13 +927,7 @@ void FixDeform::update_domain()
   // convert atoms and rigid bodies back to box coords
 
   if (remapflag == Domain::X_REMAP) {
-    double **x = atom->x;
-    int *mask = atom->mask;
-    int nlocal = atom->nlocal;
-
-    for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit)
-        domain->lamda2x(x[i], x[i]);
+    domain->lamda2x(atom->nlocal, groupbit);
 
     for (auto &ifix : rfix)
       ifix->deform(1);

From f73a7bca5f2a54deeec1c4f614ff57f5426ba7f5 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 5 Aug 2024 22:10:05 -0400
Subject: [PATCH 059/336] "Not necessary, the variable is the same."

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

diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 454b2c14dc..b3614488b5 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -295,7 +295,7 @@ void FixNHKokkos<DeviceType>::remap()
   double oldlo,oldhi;
   double expfac;
 
-  int nlocal = atomKK->nlocal;
+  int nlocal = atom->nlocal;
   double *h = domain->h;
 
   // omega is not used, except for book-keeping

From cac6b5dc02afcff7b42c96a90cf829a4da537a2a Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 6 Aug 2024 00:43:07 -0400
Subject: [PATCH 060/336] bugfix for gpu and simplify by replacing functor with
 operator()

---
 src/KOKKOS/fix_wall_lj93_kokkos.cpp | 173 +++++++++-------------------
 src/KOKKOS/fix_wall_lj93_kokkos.h   |  45 ++------
 src/fix_wall.cpp                    |   3 -
 src/fix_wall.h                      |   2 +-
 4 files changed, 61 insertions(+), 162 deletions(-)

diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 1c817f6478..8dabaa8bf2 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -22,14 +22,11 @@
 #include "atom_kokkos.h"
 #include "error.h"
 #include "input.h"
-#include "math_special.h"
 #include "memory_kokkos.h"
-#include "modify_kokkos.h"
-#include "variable.h"
-#include "update.h"
+
+#include <iostream>
 
 using namespace LAMMPS_NS;
-using MathSpecial::powint;
 
 /* ---------------------------------------------------------------------- */
 
@@ -43,37 +40,19 @@ FixWallLJ93Kokkos<DeviceType>::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a
   datamask_read = X_MASK | V_MASK | MASK_MASK;
   datamask_modify = F_MASK;
 
-  memoryKK->create_kokkos(k_epsilon,6,"wall_lj93:epsilon");
-  memoryKK->create_kokkos(k_sigma,6,"wall_lj93:sigma");
   memoryKK->create_kokkos(k_cutoff,6,"wall_lj93:cutoff");
+  memoryKK->create_kokkos(k_coeff1,6,"wall_lj93:coeff1");
+  memoryKK->create_kokkos(k_coeff2,6,"wall_lj93:coeff2");
+  memoryKK->create_kokkos(k_coeff3,6,"wall_lj93:coeff3");
+  memoryKK->create_kokkos(k_coeff4,6,"wall_lj93:coeff4");
+  memoryKK->create_kokkos(k_offset,6,"wall_lj93:offset");
 
-  d_epsilon = k_epsilon.template view<DeviceType>();
-  d_sigma = k_sigma.template view<DeviceType>();
   d_cutoff = k_cutoff.template view<DeviceType>();
-
-  for( int i=0 ; i<6 ; i++ ) {
-    k_epsilon.h_view(i) = epsilon[i];
-    k_sigma.h_view(i) = sigma[i];
-    k_cutoff.h_view(i) = cutoff[i];
-  }
-
-  k_epsilon.template modify<LMPHostType>();
-  k_sigma.template modify<LMPHostType>();
-  k_cutoff.template modify<LMPHostType>();
-
-  k_epsilon.template sync<DeviceType>();
-  k_sigma.template sync<DeviceType>();
-  k_cutoff.template sync<DeviceType>();
-
-  memoryKK->create_kokkos(d_coeff1,6,"wall_lj93:coeff1");
-  memoryKK->create_kokkos(d_coeff2,6,"wall_lj93:coeff2");
-  memoryKK->create_kokkos(d_coeff3,6,"wall_lj93:coeff3");
-  memoryKK->create_kokkos(d_coeff4,6,"wall_lj93:coeff4");
-  memoryKK->create_kokkos(d_offset,6,"wall_lj93:offset");
-
-  memoryKK->create_kokkos(k_ewall,ewall,7,"wall_lj93:ewall");
-  d_ewall = k_ewall.template view<DeviceType>();
-
+  d_coeff1 = k_coeff1.template view<DeviceType>();
+  d_coeff2 = k_coeff2.template view<DeviceType>();
+  d_coeff3 = k_coeff3.template view<DeviceType>();
+  d_coeff4 = k_coeff4.template view<DeviceType>();
+  d_offset = k_offset.template view<DeviceType>();
 }
 
 template<class DeviceType>
@@ -81,19 +60,13 @@ FixWallLJ93Kokkos<DeviceType>::~FixWallLJ93Kokkos()
 {
   if (copymode) return;
 
-  memoryKK->destroy_kokkos(k_epsilon);
-  memoryKK->destroy_kokkos(k_sigma);
   memoryKK->destroy_kokkos(k_cutoff);
-
-  memoryKK->destroy_kokkos(d_coeff1);
-  memoryKK->destroy_kokkos(d_coeff2);
-  memoryKK->destroy_kokkos(d_coeff3);
-  memoryKK->destroy_kokkos(d_coeff4);
-  memoryKK->destroy_kokkos(d_offset);
-
+  memoryKK->destroy_kokkos(k_coeff1);
+  memoryKK->destroy_kokkos(k_coeff2);
+  memoryKK->destroy_kokkos(k_coeff3);
+  memoryKK->destroy_kokkos(k_coeff4);
+  memoryKK->destroy_kokkos(k_offset);
   memoryKK->destroy_kokkos(k_vatom,vatom);
-  memoryKK->destroy_kokkos(k_ewall,ewall);
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -101,15 +74,31 @@ FixWallLJ93Kokkos<DeviceType>::~FixWallLJ93Kokkos()
 template <class DeviceType>
 void FixWallLJ93Kokkos<DeviceType>::precompute(int m)
 {
-  d_coeff1[m] = 6.0 / 5.0 * d_epsilon[m] * powint(d_sigma[m], 9);
-  d_coeff2[m] = 3.0 * d_epsilon[m] * powint(d_sigma[m], 3);
-  d_coeff3[m] = 2.0 / 15.0 * d_epsilon[m] * powint(d_sigma[m], 9);
-  d_coeff4[m] = d_epsilon[m] * powint(d_sigma[m], 3);
+  FixWallLJ93::precompute(m);
+
+  for( int i=0 ; i<6 ; i++ ) {
+    k_cutoff.h_view(i) = cutoff[i];
+    k_coeff1.h_view(i) = coeff1[i];
+    k_coeff2.h_view(i) = coeff2[i];
+    k_coeff3.h_view(i) = coeff3[i];
+    k_coeff4.h_view(i) = coeff4[i];
+    k_offset.h_view(i) = offset[i];
+  }
+
+  k_cutoff.template modify<LMPHostType>();
+  k_coeff1.template modify<LMPHostType>();
+  k_coeff2.template modify<LMPHostType>();
+  k_coeff3.template modify<LMPHostType>();
+  k_coeff4.template modify<LMPHostType>();
+  k_offset.template modify<LMPHostType>();
+
+  k_cutoff.template sync<DeviceType>();
+  k_coeff1.template sync<DeviceType>();
+  k_coeff2.template sync<DeviceType>();
+  k_coeff3.template sync<DeviceType>();
+  k_coeff4.template sync<DeviceType>();
+  k_offset.template sync<DeviceType>();
 
-  double rinv = 1.0 / d_cutoff[m];
-  double r2inv = rinv * rinv;
-  double r4inv = r2inv * r2inv;
-  d_offset[m] = d_coeff3[m] * r4inv * r4inv * rinv - d_coeff4[m] * r2inv * rinv;
 }
 
 
@@ -118,12 +107,6 @@ void FixWallLJ93Kokkos<DeviceType>::precompute(int m)
 template <class DeviceType>
 void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
 {
-  atomKK->sync(execution_space,datamask_read);
-  atomKK->modified(execution_space,datamask_modify);
-
-  // virial setup
-
-  v_init(vflag);
 
   // reallocate per-atom arrays if necessary
 
@@ -133,63 +116,14 @@ void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
     d_vatom = k_vatom.template view<DeviceType>();
   }
 
-  // energy intialize.
-  // eflag is used to track whether wall energies have been communicated.
-
-  eflag = 0;
-  for (int m = 0; m <= nwall; m++) d_ewall(m) = 0.0;
-
-  // coord = current position of wall
-  // evaluate variables if necessary, wrap with clear/add
-  // for epsilon/sigma variables need to re-invoke precompute()
-
-  if (varflag) modify->clearstep_compute();
-
-  double coord;
-
-  for (int m = 0; m < nwall; m++) {
-    if (xstyle[m] == VARIABLE) {
-      coord = input->variable->compute_equal(xindex[m]);
-      if (wallwhich[m] < YLO)
-        coord *= xscale;
-      else if (wallwhich[m] < ZLO)
-        coord *= yscale;
-      else
-        coord *= zscale;
-    } else
-      coord = coord0[m];
-    if (wstyle[m] == VARIABLE) {
-      if (estyle[m] == VARIABLE) {
-        d_epsilon[m] = input->variable->compute_equal(eindex[m]);
-        if (d_epsilon[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value");
-      }
-      if (sstyle[m] == VARIABLE) {
-        d_sigma[m] = input->variable->compute_equal(sindex[m]);
-        if (d_sigma[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value");
-      }
-      precompute(m);
-    }
-
-    wall_particle(m, wallwhich[m], coord);
-
-  }
-
-  k_ewall.template modify<DeviceType>();
-  k_ewall.template sync<LMPHostType>();
-
-  if (varflag) modify->addstep_compute(update->ntimestep + 1);
-
-  atomKK->modified(execution_space,F_MASK);
+  FixWallLJ93::post_force(vflag);
 
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
     k_vatom.template sync<LMPHostType>();
   }
-
-
 }
 
-
 /* ----------------------------------------------------------------------
    interaction of all particles in group with a wall
    m = index of wall coeffs
@@ -203,6 +137,8 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle(int m_in, int which, double co
 {
   m = m_in;
   coord = coord_in;
+
+  atomKK->sync(execution_space,datamask_read);
   d_x = atomKK->k_x.template view<DeviceType>();
   d_f = atomKK->k_f.template view<DeviceType>();
   d_mask = atomKK->k_mask.template view<DeviceType>();
@@ -212,15 +148,15 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle(int m_in, int which, double co
   side = which % 2;
   if (side == 0) side = -1;
 
-  double result[13];
+  double result[13] = {0.0};
 
   copymode = 1;
-  FixWallLJ93KokkosFunctor<DeviceType> functor(this);
-  Kokkos::parallel_reduce(nlocal,functor,result);
+  Kokkos::parallel_reduce(nlocal,*this,result);
   copymode = 0;
 
-  Kokkos::atomic_add(&(d_ewall[0]),result[0]);
-  Kokkos::atomic_add(&(d_ewall[m+1]),result[m+1]);
+  ewall[0] += result[0];
+  ewall[m+1] += result[m+1];
+  atomKK->modified(execution_space,datamask_modify);
 
   if (vflag_global) {
     virial[0] += result[7];
@@ -230,12 +166,11 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle(int m_in, int which, double co
     virial[4] += result[11];
     virial[5] += result[12];
   }
-
 }
 
 template <class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type result) const {
+void FixWallLJ93Kokkos<DeviceType>::operator()(const int &i, value_type result) const {
   if (d_mask(i) & groupbit) {
     double delta;
     if (side < 0) delta = d_x(i,dim) - coord;
@@ -260,9 +195,7 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type result)
         vn = fwall * delta;
       v_tally(result, dim, i, vn);
     }
-
   }
-
 }
 
 /* ----------------------------------------------------------------------
@@ -281,13 +214,11 @@ template <class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void FixWallLJ93Kokkos<DeviceType>::v_tally(value_type result, int n, int i, double vn) const
 {
-
   if (vflag_global)
     result[n+7] += vn;
 
-  if (vflag_atom)
-    Kokkos::atomic_add(&(d_vatom(i,n)),vn);
-
+  //if (vflag_atom)
+    //Kokkos::atomic_add(&(d_vatom(i,n)),vn);
 }
 
 namespace LAMMPS_NS {
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h
index 55d4253751..9b566d9cc0 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.h
@@ -28,13 +28,11 @@ FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos<LMPHostType>);
 
 namespace LAMMPS_NS {
 
-
 template <class DeviceType>
 class FixWallLJ93Kokkos : public FixWallLJ93 {
  public:
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
-  typedef double value_type[];
 
   FixWallLJ93Kokkos(class LAMMPS *, int, char **);
   ~FixWallLJ93Kokkos() override;
@@ -44,10 +42,13 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
 
   int m;
 
-  KOKKOS_INLINE_FUNCTION
-  void wall_particle_item(int, value_type) const;
+  typedef double value_type[];
+  const int value_count = 13;
 
- private:
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int&, value_type) const;
+
+ public:
   int dim,side;
   double coord;
 
@@ -58,41 +59,11 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
   DAT::tdual_virial_array k_vatom;
   typename AT::t_virial_array d_vatom;
 
-  typename AT::tdual_ffloat_1d k_epsilon,k_sigma,k_cutoff;
-  typename AT::t_ffloat_1d d_epsilon,d_sigma,d_cutoff;
-
-  typename AT::t_ffloat_1d d_coeff1,d_coeff2,d_coeff3,d_coeff4,d_offset;
-
-  typename AT::tdual_ffloat_1d k_ewall;
-  typename AT::t_ffloat_1d d_ewall;
+  typename AT::tdual_ffloat_1d k_cutoff,k_coeff1,k_coeff2,k_coeff3,k_coeff4,k_offset;
+  typename AT::t_ffloat_1d d_cutoff,d_coeff1,d_coeff2,d_coeff3,d_coeff4,d_offset;
 
   KOKKOS_INLINE_FUNCTION
   void v_tally(value_type, int, int, double) const;
-
-
-};
-
-
-template <class DeviceType>
-struct FixWallLJ93KokkosFunctor {
-  typedef DeviceType device_type;
-  typedef double value_type[];
-  const int value_count;
-  FixWallLJ93Kokkos<DeviceType> c;
-
-  FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos<DeviceType>* c_ptr):
-    value_count(13), c(*c_ptr) {}
-
-  KOKKOS_INLINE_FUNCTION
-  void init(value_type result) const {
-    for (int i=0 ; i<13 ; i++ ) result[i] = 0.0;
-  }
-
-  KOKKOS_INLINE_FUNCTION
-  void operator()(const int i, value_type result) const {
-    c.wall_particle_item(i,result);
-  }
-
 };
 
 }
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 4ed7090017..303994c573 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -42,7 +42,6 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall
   virial_global_flag = virial_peratom_flag = 1;
   respa_level_support = 1;
   ilevel_respa = 0;
-  ewall = new double[7];
 
   // parse args
 
@@ -249,8 +248,6 @@ FixWall::~FixWall()
     delete[] fstr[m];
     delete[] kstr[m];
   }
-
-  delete[] ewall;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_wall.h b/src/fix_wall.h
index 85c37f8f17..1f1c8a3745 100644
--- a/src/fix_wall.h
+++ b/src/fix_wall.h
@@ -48,7 +48,7 @@ class FixWall : public Fix {
 
  protected:
   double epsilon[6], sigma[6], alpha[6], cutoff[6];
-  double *ewall, ewall_all[7]; // need ewall double*, not double[] for kokkos dual view
+  double ewall[7], ewall_all[7]; 
   double xscale, yscale, zscale;
   int estyle[6], sstyle[6], astyle[6], wstyle[6];
   int eindex[6], sindex[6];

From fa4c1d619040ec9df44eb9efd318b4eefbdd0f22 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 6 Aug 2024 00:51:11 -0400
Subject: [PATCH 061/336] oops

---
 src/KOKKOS/fix_wall_lj93_kokkos.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h
index 9b566d9cc0..df34712a88 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.h
@@ -48,7 +48,7 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
   KOKKOS_INLINE_FUNCTION
   void operator()(const int&, value_type) const;
 
- public:
+ private:
   int dim,side;
   double coord;
 

From 7d6ef008e0fe28d606bb9d2340f60f57786bb7f7 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 6 Aug 2024 00:58:49 -0400
Subject: [PATCH 062/336] uncomment after debugging done

---
 src/KOKKOS/fix_wall_lj93_kokkos.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 8dabaa8bf2..1a2bfb74d5 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -217,8 +217,8 @@ void FixWallLJ93Kokkos<DeviceType>::v_tally(value_type result, int n, int i, dou
   if (vflag_global)
     result[n+7] += vn;
 
-  //if (vflag_atom)
-    //Kokkos::atomic_add(&(d_vatom(i,n)),vn);
+  if (vflag_atom)
+    Kokkos::atomic_add(&(d_vatom(i,n)),vn);
 }
 
 namespace LAMMPS_NS {

From a98e9edd309300da270c3f8512e39be4b312d114 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 6 Aug 2024 01:10:45 -0400
Subject: [PATCH 063/336] cleanup

---
 src/KOKKOS/fix_efield_kokkos.cpp | 50 ++++----------------------------
 src/KOKKOS/fix_efield_kokkos.h   | 10 ++-----
 2 files changed, 9 insertions(+), 51 deletions(-)

diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp
index 908babeb4e..5afc3a812d 100644
--- a/src/KOKKOS/fix_efield_kokkos.cpp
+++ b/src/KOKKOS/fix_efield_kokkos.cpp
@@ -44,7 +44,6 @@ FixEfieldKokkos<DeviceType>::FixEfieldKokkos(LAMMPS *lmp, int narg, char **arg)
 {
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
-  domainKK = (DomainKokkos *) domain;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read = X_MASK | F_MASK | TORQUE_MASK | Q_MASK | MU_MASK | IMAGE_MASK | MASK_MASK;
   datamask_modify = F_MASK | TORQUE_MASK;
@@ -52,9 +51,6 @@ FixEfieldKokkos<DeviceType>::FixEfieldKokkos(LAMMPS *lmp, int narg, char **arg)
   memory->destroy(efield);
   memoryKK->create_kokkos(k_efield,efield,maxatom,4,"efield:efield");
   d_efield = k_efield.template view<DeviceType>();
-
-  memoryKK->create_kokkos(k_fsum,fsum,4,"efield:fsum");
-  d_fsum = k_fsum.template view<DeviceType>();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -66,7 +62,6 @@ FixEfieldKokkos<DeviceType>::~FixEfieldKokkos()
 
   memoryKK->destroy_kokkos(k_efield,efield);
   memoryKK->destroy_kokkos(k_vatom,vatom);
-  memoryKK->destroy_kokkos(k_fsum,fsum);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -74,7 +69,6 @@ FixEfieldKokkos<DeviceType>::~FixEfieldKokkos()
 template<class DeviceType>
 void FixEfieldKokkos<DeviceType>::init()
 {
-
   FixEfield::init();
 
   if (utils::strmatch(update->integrate_style,"^respa"))
@@ -86,7 +80,6 @@ void FixEfieldKokkos<DeviceType>::init()
 template<class DeviceType>
 void FixEfieldKokkos<DeviceType>::post_force(int vflag)
 {
-
   atomKK->sync(execution_space, datamask_read);
 
   d_x = atomKK->k_x.template view<DeviceType>();
@@ -132,20 +125,11 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
     d_efield = k_efield.view<DeviceType>();
   }
 
-
   force_flag = 0;
-  double result[10] = {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0};
-
+  double result[10] = {0.0};
 
   if (varflag == CONSTANT) {
 
-    // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) [ndtrung81 (2023/08)]
-
-    // i tested it on kokkos-omp and it works, might have been
-    // a bug in DomainKokkos that's been fixed since.
-    // FIXME: test on kokkos-gpu
-    // [alphataubio (2024/08)]
-
     copymode = 1;
 
     if(qflag && muflag)
@@ -172,13 +156,6 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
       k_efield.sync<DeviceType>();
     }
 
-    // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) [ndtrung81 (2023/08)]
-
-    // i tested it on kokkos-omp and it works, might have been
-    // a bug in DomainKokkos that's been fixed since.
-    // FIXME: test on kokkos-gpu
-    // [alphataubio (2024/08)]
-
     copymode = 1;
 
     if(qflag && muflag)
@@ -194,15 +171,12 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
 
   }
 
-
   atomKK->modified(execution_space, datamask_modify);
 
-  Kokkos::atomic_store(&(d_fsum[0]),result[0]);
-  Kokkos::atomic_store(&(d_fsum[1]),result[1]);
-  Kokkos::atomic_store(&(d_fsum[2]),result[2]);
-  Kokkos::atomic_store(&(d_fsum[3]),result[3]);
-  k_fsum.template modify<DeviceType>();
-  k_fsum.template sync<LMPHostType>();
+  fsum[0]=result[0];
+  fsum[1]=result[1];
+  fsum[2]=result[2];
+  fsum[3]=result[3];
 
   if (vflag_global) {
     virial[0] += result[4];
@@ -217,8 +191,6 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
     k_vatom.template modify<DeviceType>();
     k_vatom.template sync<LMPHostType>();
   }
-
-
 }
 
 template<class DeviceType>
@@ -232,18 +204,13 @@ void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldConstant<QFLAG,MUFLAG>,
     x_i[0] = d_x(i,0);
     x_i[1] = d_x(i,1);
     x_i[2] = d_x(i,2);
-    auto unwrapKK = DomainKokkos::unmap(domainKK->prd,domainKK->h,
-      domainKK->triclinic,x_i,d_image(i));
+    auto unwrapKK = DomainKokkos::unmap(domain->prd,domain->h,domain->triclinic,x_i,d_image(i));
     const F_FLOAT fx = d_q(i) * ex;
     const F_FLOAT fy = d_q(i) * ey;
     const F_FLOAT fz = d_q(i) * ez;
     d_f(i,0) += fx;
     d_f(i,1) += fy;
     d_f(i,2) += fz;
-    // TODO: access to unwrap below crashes [ndtrung81 (2023/08)]
-    // tested, works on kokkos-omp [alphataubio (2024/08)]
-    // changed to unwrapKK to avoid possible clash with base class unwrap
-    // FIXME: test on kokkos-gpu
     result[0] -= fx * unwrapKK[0] + fy * unwrapKK[1] + fz * unwrapKK[2];
     result[1] += fx;
     result[2] += fy;
@@ -290,7 +257,6 @@ void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldNonConstant<QFLAG,MUFLA
     d_f(i,0) += fx;
     d_f(i,1) += fy;
     d_f(i,2) += fz;
-
     result[1] += fx;
     result[2] += fy;
     result[3] += fz;
@@ -323,7 +289,6 @@ template <class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void FixEfieldKokkos<DeviceType>::v_tally(value_type result, int i, double *v) const
 {
-
   if (vflag_global) {
     result[4] += v[0];
     result[5] += v[1];
@@ -341,14 +306,11 @@ void FixEfieldKokkos<DeviceType>::v_tally(value_type result, int i, double *v) c
     Kokkos::atomic_add(&(d_vatom(i,4)),v[4]);
     Kokkos::atomic_add(&(d_vatom(i,5)),v[5]);
   }
-
 }
 
-
 namespace LAMMPS_NS {
 template class FixEfieldKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
 template class FixEfieldKokkos<LMPHostType>;
 #endif
 }
-
diff --git a/src/KOKKOS/fix_efield_kokkos.h b/src/KOKKOS/fix_efield_kokkos.h
index ad42402bef..4bd0590bdf 100644
--- a/src/KOKKOS/fix_efield_kokkos.h
+++ b/src/KOKKOS/fix_efield_kokkos.h
@@ -38,7 +38,6 @@ template<class DeviceType>
 class FixEfieldKokkos : public FixEfield {
  public:
   typedef DeviceType device_type;
-  typedef double value_type[];
   typedef ArrayTypes<DeviceType> AT;
 
   FixEfieldKokkos(class LAMMPS *, int, char **);
@@ -46,6 +45,9 @@ class FixEfieldKokkos : public FixEfield {
   void init() override;
   void post_force(int) override;
 
+  typedef double value_type[];
+  const int value_count = 10;
+
   template<int QFLAG, int MUFLAG>
   KOKKOS_INLINE_FUNCTION
   void operator()(TagFixEfieldConstant<QFLAG,MUFLAG>, const int&, value_type) const;
@@ -54,10 +56,7 @@ class FixEfieldKokkos : public FixEfield {
   KOKKOS_INLINE_FUNCTION
   void operator()(TagFixEfieldNonConstant<QFLAG,MUFLAG>, const int&, value_type) const;
 
-  const int value_count = 10;
-
  private:
-  class DomainKokkos *domainKK;
 
   DAT::tdual_ffloat_2d k_efield;
   typename AT::t_ffloat_2d_randomread d_efield;
@@ -74,9 +73,6 @@ class FixEfieldKokkos : public FixEfield {
   DAT::tdual_virial_array k_vatom;
   typename AT::t_virial_array d_vatom;
 
-  typename AT::tdual_ffloat_1d k_fsum;
-  typename AT::t_ffloat_1d d_fsum;
-
   KOKKOS_INLINE_FUNCTION
   void v_tally(value_type, int, double*) const;
 };

From 83ab2409215e8112ec069cecfefdf6cee5ddb2ce Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 6 Aug 2024 01:21:02 -0400
Subject: [PATCH 064/336] remove whitespaces

---
 src/KOKKOS/fix_deform_kokkos.h | 3 +--
 src/fix_deform.cpp             | 2 +-
 src/fix_wall.h                 | 2 +-
 3 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h
index 81d5dae449..6335732079 100644
--- a/src/KOKKOS/fix_deform_kokkos.h
+++ b/src/KOKKOS/fix_deform_kokkos.h
@@ -33,11 +33,10 @@ class FixDeformKokkos : public FixDeform {
 
   void pre_exchange() override;
   void end_of_step() override;
-  
+
 };
 
 }
 
 #endif
 #endif
-
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index bc1c26ccff..3953089d5c 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -649,7 +649,7 @@ void FixDeform::pre_exchange()
 
   domain->image_flip(flipxy, flipxz, flipyz);
   domain->remap_all();
-  
+
   domain->x2lamda(atom->nlocal);
   irregular->migrate_atoms();
   domain->lamda2x(atom->nlocal);
diff --git a/src/fix_wall.h b/src/fix_wall.h
index 1f1c8a3745..871f4acf49 100644
--- a/src/fix_wall.h
+++ b/src/fix_wall.h
@@ -48,7 +48,7 @@ class FixWall : public Fix {
 
  protected:
   double epsilon[6], sigma[6], alpha[6], cutoff[6];
-  double ewall[7], ewall_all[7]; 
+  double ewall[7], ewall_all[7];
   double xscale, yscale, zscale;
   int estyle[6], sstyle[6], astyle[6], wstyle[6];
   int eindex[6], sindex[6];

From 056e3c08539d0ed796610fd40ca9c06fad86cddd Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 6 Aug 2024 02:12:52 -0400
Subject: [PATCH 065/336] comply with @akohlmey's request

- revert my DBL_EPSILON change to EXPECT_FP_LE_WITH_EPS macro

- round the reference data for global_vector() to zeros for 2 unit tests to pass
---
 unittest/force-styles/test_main.h                             | 2 +-
 unittest/force-styles/tests/fix-timestep-efield_const.yaml    | 4 ++--
 .../force-styles/tests/fix-timestep-efield_dipole_const.yaml  | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h
index eea96d9072..7ec3955fcb 100644
--- a/unittest/force-styles/test_main.h
+++ b/unittest/force-styles/test_main.h
@@ -32,7 +32,7 @@ void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *ve
     do {                                                        \
         const double diff = fabs(val1 - val2);                  \
         const double div  = std::min(fabs(val1), fabs(val2));   \
-        const double err = (div<DBL_EPSILON) ? diff : diff/div; \
+        const double err = (div==0.0) ? diff : diff/div; \
         stats.add(err);                                         \
         EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps);     \
     } while (0);
diff --git a/unittest/force-styles/tests/fix-timestep-efield_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_const.yaml
index ad1e441e7b..932f11179e 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 27 Jun 2024
 tags: generated
-date_generated: Sat Aug  3 22:30:45 2024
+date_generated: Tue Aug  6 02:04:43 2024
 epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
@@ -18,7 +18,7 @@ run_stress: ! |2-
    0.0000000000000000e+00  3.1221533030312409e-01 -2.8129669718847106e-01  0.0000000000000000e+00  0.0000000000000000e+00  2.8129669718847106e-01
 global_scalar: -0.030918633114652927
 global_vector: ! |-
-  3 0 -2.220446049250313e-16 2.220446049250313e-16
+  3 0 0 0
 run_pos: ! |2
     1 -2.7045797446143222e-01  2.4912780824342802e+00 -1.6702148063946790e-01
     2  3.1004707684044314e-01  2.9610914097014920e+00 -8.5452223796947857e-01
diff --git a/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
index a4d77dff35..d889968db6 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
@@ -15,7 +15,7 @@ input_file: in.dipole
 natoms: 29
 global_scalar: 5.323551487649474
 global_vector: ! |-
-  3 0 -2.220446049250313e-16 2.220446049250313e-16
+  3 0 0 0
 run_pos: ! |2
     1 -2.7803395919988250e-01  2.4746113957575506e+00 -1.7221055624989043e-01
     2  3.0862275733044281e-01  2.9608256711658929e+00 -8.5204259894833823e-01

From 83ce042a8648ffbfcc25959d67b7a0e7d2b69ec0 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 6 Aug 2024 11:25:47 -0400
Subject: [PATCH 066/336] remove include/using/enum's no longer needed

---
 src/KOKKOS/fix_deform_kokkos.cpp      | 15 -----------
 unittest/formats/test_atom_styles.cpp | 39 +++++++++++++++++++++------
 2 files changed, 31 insertions(+), 23 deletions(-)

diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index c676d3f26d..af9c154876 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -22,23 +22,8 @@
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "domain_kokkos.h"
-#include "force.h"
-#include "input.h"
-#include "irregular.h"
-#include "kspace.h"
-#include "math_const.h"
-#include "modify.h"
-#include "update.h"
-#include "variable.h"
-
-#include <cmath>
 
 using namespace LAMMPS_NS;
-using namespace FixConst;
-using namespace MathConst;
-
-enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
-enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index 921d469e31..785763085e 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -90,10 +90,15 @@ bool verbose = false;
 
 static const double EPSILON = 5.0e-14;
 
+
 namespace LAMMPS_NS {
 using ::testing::Eq;
+using ::testing::TestWithParam;
+using ::testing::Values;
 
-class AtomStyleTest : public LAMMPSTest {
+enum ACCELERATOR { PLAIN, KOKKOS_OMP };
+
+class AtomStyleTest : public LAMMPSTest, public ::testing::WithParamInterface<ACCELERATOR>  {
 protected:
     static void SetUpTestSuite() { create_molecule_files("h2o.mol", "co2.mol"); }
 
@@ -105,15 +110,18 @@ protected:
 
     void SetUp() override
     {
+        if( GetParam() == KOKKOS_OMP )
+          args = {"-k","on","t","4","-sf","kk"};
+
         testbinary = "AtomStyleTest";
         LAMMPSTest::SetUp();
         ASSERT_NE(lmp, nullptr);
-        BEGIN_HIDE_OUTPUT();
+        //BEGIN_HIDE_OUTPUT();
         command("units real");
         command("dimension 3");
         command("pair_style zero 4.0");
         command("region box block -4 4 -4 4 -4 4");
-        END_HIDE_OUTPUT();
+        //END_HIDE_OUTPUT();
     }
 
     void TearDown() override
@@ -261,7 +269,12 @@ struct AtomState {
 
 void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected)
 {
-    ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style));
+    std::string suffix = "/kk";
+
+    if( GetParam() == KOKKOS_OMP )
+      ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style.append(suffix)));
+    else
+      ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style));
 
     ASSERT_NE(atom->avec, nullptr);
     ASSERT_EQ(atom->natoms, expected.natoms);
@@ -466,7 +479,7 @@ void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected)
     ASSERT_EQ(atom->map_tag_max, expected.map_tag_max);
 }
 
-TEST_F(AtomStyleTest, atomic_is_default)
+TEST_P(AtomStyleTest, atomic_is_default)
 {
     AtomState expected;
     expected.atom_style = "atomic";
@@ -482,7 +495,7 @@ TEST_F(AtomStyleTest, atomic_is_default)
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 }
 
-TEST_F(AtomStyleTest, atomic_after_charge)
+TEST_P(AtomStyleTest, atomic_after_charge)
 {
     AtomState expected;
     expected.atom_style = "atomic";
@@ -503,7 +516,7 @@ TEST_F(AtomStyleTest, atomic_after_charge)
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 }
 
-TEST_F(AtomStyleTest, atomic)
+TEST_P(AtomStyleTest, atomic)
 {
     BEGIN_HIDE_OUTPUT();
     command("atom_modify map hash");
@@ -693,7 +706,9 @@ TEST_F(AtomStyleTest, atomic)
     EXPECT_NEAR(x[GETIDX(16)][2], 7.9, EPSILON);
 }
 
-TEST_F(AtomStyleTest, no_tags)
+/*
+
+TEST_P(AtomStyleTest, no_tags)
 {
     BEGIN_HIDE_OUTPUT();
     command("atom_modify id no");
@@ -5376,8 +5391,14 @@ TEST_F(AtomStyleTest, oxdna)
     END_HIDE_OUTPUT();
 }
 
+*/
+
+INSTANTIATE_TEST_SUITE_P( TestSuite, AtomStyleTest,
+    ::testing::Values(PLAIN, KOKKOS_OMP) );
+
 } // namespace LAMMPS_NS
 
+
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
@@ -5398,3 +5419,5 @@ int main(int argc, char **argv)
     MPI_Finalize();
     return rv;
 }
+
+

From 3c524871f76d2f9ac363a94f23e6ff99f3782943 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 6 Aug 2024 11:26:02 -0400
Subject: [PATCH 067/336] Revert "remove include/using/enum's no longer needed"

This reverts commit 83ce042a8648ffbfcc25959d67b7a0e7d2b69ec0.
---
 src/KOKKOS/fix_deform_kokkos.cpp      | 15 +++++++++++
 unittest/formats/test_atom_styles.cpp | 39 ++++++---------------------
 2 files changed, 23 insertions(+), 31 deletions(-)

diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index af9c154876..c676d3f26d 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -22,8 +22,23 @@
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "domain_kokkos.h"
+#include "force.h"
+#include "input.h"
+#include "irregular.h"
+#include "kspace.h"
+#include "math_const.h"
+#include "modify.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+
+enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
+enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index 785763085e..921d469e31 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -90,15 +90,10 @@ bool verbose = false;
 
 static const double EPSILON = 5.0e-14;
 
-
 namespace LAMMPS_NS {
 using ::testing::Eq;
-using ::testing::TestWithParam;
-using ::testing::Values;
 
-enum ACCELERATOR { PLAIN, KOKKOS_OMP };
-
-class AtomStyleTest : public LAMMPSTest, public ::testing::WithParamInterface<ACCELERATOR>  {
+class AtomStyleTest : public LAMMPSTest {
 protected:
     static void SetUpTestSuite() { create_molecule_files("h2o.mol", "co2.mol"); }
 
@@ -110,18 +105,15 @@ protected:
 
     void SetUp() override
     {
-        if( GetParam() == KOKKOS_OMP )
-          args = {"-k","on","t","4","-sf","kk"};
-
         testbinary = "AtomStyleTest";
         LAMMPSTest::SetUp();
         ASSERT_NE(lmp, nullptr);
-        //BEGIN_HIDE_OUTPUT();
+        BEGIN_HIDE_OUTPUT();
         command("units real");
         command("dimension 3");
         command("pair_style zero 4.0");
         command("region box block -4 4 -4 4 -4 4");
-        //END_HIDE_OUTPUT();
+        END_HIDE_OUTPUT();
     }
 
     void TearDown() override
@@ -269,12 +261,7 @@ struct AtomState {
 
 void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected)
 {
-    std::string suffix = "/kk";
-
-    if( GetParam() == KOKKOS_OMP )
-      ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style.append(suffix)));
-    else
-      ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style));
+    ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style));
 
     ASSERT_NE(atom->avec, nullptr);
     ASSERT_EQ(atom->natoms, expected.natoms);
@@ -479,7 +466,7 @@ void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected)
     ASSERT_EQ(atom->map_tag_max, expected.map_tag_max);
 }
 
-TEST_P(AtomStyleTest, atomic_is_default)
+TEST_F(AtomStyleTest, atomic_is_default)
 {
     AtomState expected;
     expected.atom_style = "atomic";
@@ -495,7 +482,7 @@ TEST_P(AtomStyleTest, atomic_is_default)
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 }
 
-TEST_P(AtomStyleTest, atomic_after_charge)
+TEST_F(AtomStyleTest, atomic_after_charge)
 {
     AtomState expected;
     expected.atom_style = "atomic";
@@ -516,7 +503,7 @@ TEST_P(AtomStyleTest, atomic_after_charge)
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 }
 
-TEST_P(AtomStyleTest, atomic)
+TEST_F(AtomStyleTest, atomic)
 {
     BEGIN_HIDE_OUTPUT();
     command("atom_modify map hash");
@@ -706,9 +693,7 @@ TEST_P(AtomStyleTest, atomic)
     EXPECT_NEAR(x[GETIDX(16)][2], 7.9, EPSILON);
 }
 
-/*
-
-TEST_P(AtomStyleTest, no_tags)
+TEST_F(AtomStyleTest, no_tags)
 {
     BEGIN_HIDE_OUTPUT();
     command("atom_modify id no");
@@ -5391,14 +5376,8 @@ TEST_F(AtomStyleTest, oxdna)
     END_HIDE_OUTPUT();
 }
 
-*/
-
-INSTANTIATE_TEST_SUITE_P( TestSuite, AtomStyleTest,
-    ::testing::Values(PLAIN, KOKKOS_OMP) );
-
 } // namespace LAMMPS_NS
 
-
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
@@ -5419,5 +5398,3 @@ int main(int argc, char **argv)
     MPI_Finalize();
     return rv;
 }
-
-

From 5509cd4a19331e4c3e435be0b2a36b177175bc78 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Tue, 6 Aug 2024 11:32:18 -0400
Subject: [PATCH 068/336] remove include/using/enum's no longer needed

---
 src/KOKKOS/fix_deform_kokkos.cpp | 15 ---------------
 1 file changed, 15 deletions(-)

diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index c676d3f26d..af9c154876 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -22,23 +22,8 @@
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "domain_kokkos.h"
-#include "force.h"
-#include "input.h"
-#include "irregular.h"
-#include "kspace.h"
-#include "math_const.h"
-#include "modify.h"
-#include "update.h"
-#include "variable.h"
-
-#include <cmath>
 
 using namespace LAMMPS_NS;
-using namespace FixConst;
-using namespace MathConst;
-
-enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
-enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
 
 /* ---------------------------------------------------------------------- */
 

From 49d2a4026d1efac2fdd57945a6bf56caabce885e Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Wed, 4 Sep 2024 16:11:17 -0400
Subject: [PATCH 069/336] Update fix_efield.h

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

diff --git a/src/fix_efield.h b/src/fix_efield.h
index df6b336e4c..72fd204898 100644
--- a/src/fix_efield.h
+++ b/src/fix_efield.h
@@ -59,7 +59,7 @@ class FixEfield : public Fix {
   double **efield;
 
   int force_flag;
-  double *fsum, fsum_all[4]; // need fsum double*, not double[] for kokkos dual view
+  double fsum[4], fsum_all[4];
   void update_efield_variables();
 };
 }    // namespace LAMMPS_NS

From ab10f2d7237a0a66574183befd40dd10831ea07f Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Wed, 4 Sep 2024 16:12:23 -0400
Subject: [PATCH 070/336] Update fix_efield.cpp

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

diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp
index b8aab3177a..9a1650c6ac 100644
--- a/src/fix_efield.cpp
+++ b/src/fix_efield.cpp
@@ -56,7 +56,6 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
   ilevel_respa = 0;
   energy_global_flag = 1;
   virial_global_flag = virial_peratom_flag = 1;
-  fsum = new double[4];
 
   qe2f = force->qe2f;
   xstyle = ystyle = zstyle = estyle = pstyle = NONE;
@@ -132,7 +131,6 @@ FixEfield::~FixEfield()
 {
   if (copymode) return;
 
-  delete[] fsum;
   delete[] xstr;
   delete[] ystr;
   delete[] zstr;

From 68e134773c867f3367fee33f698c1e7901109e6f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 9 Sep 2024 20:58:01 -0400
Subject: [PATCH 071/336] move pair style and fix whitespace

---
 doc/src/fix_qeq.rst                     | 22 ++++++++---------
 doc/src/pair_coul.rst                   | 32 +++++++++++++------------
 src/{ => EXTRA-PAIR}/pair_coul_ctip.cpp | 28 +++++++++++-----------
 src/{ => EXTRA-PAIR}/pair_coul_ctip.h   |  0
 src/QEQ/fix_qeq_ctip.cpp                | 18 +++++++-------
 5 files changed, 51 insertions(+), 49 deletions(-)
 rename src/{ => EXTRA-PAIR}/pair_coul_ctip.cpp (96%)
 rename src/{ => EXTRA-PAIR}/pair_coul_ctip.h (100%)

diff --git a/doc/src/fix_qeq.rst b/doc/src/fix_qeq.rst
index 0b0d1c32d0..9756c7c0d4 100644
--- a/doc/src/fix_qeq.rst
+++ b/doc/src/fix_qeq.rst
@@ -181,17 +181,17 @@ on atoms via the matrix inversion method.  A tolerance of 1.0e-6 is
 usually a good number.  Keyword *alpha* can be used to change the Slater
 type orbital exponent.
 
-The *qeq/ctip* style describes partial charges on atoms in the same way as 
-style *qeq/shielded* but also enables the definition of charge bounds. Only 
-the *chi*, *eta*, *gamma*, *qmin*, *qmax*, and *omega* parameters from the 
-*qfile* file are used. When using the string *coul/ctip* as filename, these 
-parameters are extracted directly from an active *coul/ctip* pair style.  
-This style solves partial charges on atoms via the matrix inversion method. 
-Keyword *cdamp* can be used to change the damping parameter used to calculate 
-Coulomb interactions. Keyword *maxrepeat* can be used to adjust the number of 
-equilibration cycles allowed to ensure no atoms have crossed the charge bounds. 
-A value of 10 is usually a good choice. A tolerance between 1.0e-6 and 1.0e-8 
-is usually a good choice but should be checked in conjunction with the timestep 
+The *qeq/ctip* style describes partial charges on atoms in the same way as
+style *qeq/shielded* but also enables the definition of charge bounds. Only
+the *chi*, *eta*, *gamma*, *qmin*, *qmax*, and *omega* parameters from the
+*qfile* file are used. When using the string *coul/ctip* as filename, these
+parameters are extracted directly from an active *coul/ctip* pair style.
+This style solves partial charges on atoms via the matrix inversion method.
+Keyword *cdamp* can be used to change the damping parameter used to calculate
+Coulomb interactions. Keyword *maxrepeat* can be used to adjust the number of
+equilibration cycles allowed to ensure no atoms have crossed the charge bounds.
+A value of 10 is usually a good choice. A tolerance between 1.0e-6 and 1.0e-8
+is usually a good choice but should be checked in conjunction with the timestep
 for adequate energy conservation during dynamic runs.
 
 The *qeq/dynamic* style describes partial charges on atoms as point
diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst
index 9245ec5f58..9771d13127 100644
--- a/doc/src/pair_coul.rst
+++ b/doc/src/pair_coul.rst
@@ -288,14 +288,14 @@ Streitz-Mintmire parameterization for the material being modeled.
 
 ----------
 
-Style *coul/ctip* computes the Coulomb interations as described in 
-:ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in 
-style *coul/dsf* but is further extended to the second derivative of 
-the potential and incorporates empirical charge shielding meant to 
-approximate the more expensive Coulomb integrals used in style *coul/streitz*. 
+Style *coul/ctip* computes the Coulomb interations as described in
+:ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
+style *coul/dsf* but is further extended to the second derivative of
+the potential and incorporates empirical charge shielding meant to
+approximate the more expensive Coulomb integrals used in style *coul/streitz*.
 More details can be found in the referenced paper. Like the style *coul/streitz*,
-style *coul/ctip* is a variable charge potential and must be hybridized 
-with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>` 
+style *coul/ctip* is a variable charge potential and must be hybridized
+with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>`
 command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
 <fix_qeq>` command. For example:
 
@@ -306,8 +306,8 @@ command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
    pair_coeff * * coul/ctip NiO.ctip Ni O
    fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
 
-See the examples/ctip directory for an example input script using the CTIP 
-potential. An Ni-O CTIP and EAM/FS parametrization are included for use with 
+See the examples/ctip directory for an example input script using the CTIP
+potential. An Ni-O CTIP and EAM/FS parametrization are included for use with
 the example.
 
 ----------
@@ -430,16 +430,18 @@ Restrictions
 """"""""""""
 
 The *coul/long*, *coul/msm*, *coul/streitz*, and *tip4p/long* styles are
-part of the KSPACE package.  The *coul/cut/global*, *coul/exclude* styles are
-part of the EXTRA-PAIR package.  The *tip4p/cut* style is part of the MOLECULE
-package.  A pair style is only enabled if LAMMPS was built with its
-corresponding package.  See the :doc:`Build package <Build_package>`
-doc page for more info.
+part of the KSPACE package.  The *coul/cut/global*, *coul/exclude*, and
+*coul/ctip* styles are part of the EXTRA-PAIR package.  The *tip4p/cut*
+style is part of the MOLECULE package.  A pair style is only enabled if
+LAMMPS was built with its corresponding package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style, hybrid/overlay <pair_hybrid>`, :doc:`kspace_style <kspace_style>`
+:doc:`pair_coeff <pair_coeff>`,
+:doc:`pair_style hybrid/overlay <pair_hybrid>`,
+:doc:`kspace_style <kspace_style>`
 
 Default
 """""""
diff --git a/src/pair_coul_ctip.cpp b/src/EXTRA-PAIR/pair_coul_ctip.cpp
similarity index 96%
rename from src/pair_coul_ctip.cpp
rename to src/EXTRA-PAIR/pair_coul_ctip.cpp
index 85a6658654..e9f47a17a0 100644
--- a/src/pair_coul_ctip.cpp
+++ b/src/EXTRA-PAIR/pair_coul_ctip.cpp
@@ -44,7 +44,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulCTIP::PairCoulCTIP(LAMMPS *lmp) : Pair(lmp) 
+PairCoulCTIP::PairCoulCTIP(LAMMPS *lmp) : Pair(lmp)
 {
 params= nullptr;
 }
@@ -145,7 +145,7 @@ void PairCoulCTIP::compute(int eflag, int vflag)
 
     selfion = self(&params[iparam_i],qtmp);
 
-    if (evflag) ev_tally(i,i,nlocal,0,0.0,selfion,0.0,0.0,0.0,0.0);    
+    if (evflag) ev_tally(i,i,nlocal,0,0.0,selfion,0.0,0.0,0.0,0.0);
 
     if (eflag) {
       double e_self = self_factor[iparam_i][iparam_i] * qtmp * qtmp;
@@ -164,8 +164,8 @@ void PairCoulCTIP::compute(int eflag, int vflag)
 
       if (rsq < cut_coulsq) {
         jtype = map[type[j]];
-	jparam_j = elem1param[jtype];
-	r = sqrt(rsq);
+        jparam_j = elem1param[jtype];
+        r = sqrt(rsq);
         reff = cbrt(rsq * r + 1/shieldcu[iparam_i][jparam_j]);
         reffsq = reff * reff;
         reff4 = reffsq * reffsq;
@@ -207,12 +207,12 @@ double PairCoulCTIP::self(Param *param, double qi)
 {
  double s1=param->chi, s2=param->eta, s3=param->qmin, s4=param->qmax, s5=param->omega;
 
- if ( qi < s3 ) {										
- 	 return qi*((s1-2*s3*s5)+qi*(0.50*s2+s5))+s3*s3*s5;												
- } else if ( qi < s4 ) {									
- 	 return qi*(s1+qi*(0.50*s2));
- } else {															
- 	 return qi*((s1-2*s4*s5)+qi*(0.50*s2+s5))+s4*s4*s5;							
+ if ( qi < s3 ) {
+         return qi*((s1-2*s3*s5)+qi*(0.50*s2+s5))+s3*s3*s5;
+ } else if ( qi < s4 ) {
+         return qi*(s1+qi*(0.50*s2));
+ } else {
+         return qi*((s1-2*s4*s5)+qi*(0.50*s2+s5))+s4*s4*s5;
  }
 
  return 0.0;
@@ -343,9 +343,9 @@ void PairCoulCTIP::read_file(char *file)
         params[nparams].gamma = values.next_double();
         params[nparams].zeta = values.next_double();
         params[nparams].zcore = values.next_double();
-	params[nparams].qmin = values.next_double();
-	params[nparams].qmax = values.next_double();
-	params[nparams].omega = values.next_double();
+        params[nparams].qmin = values.next_double();
+        params[nparams].qmax = values.next_double();
+        params[nparams].omega = values.next_double();
 
       } catch (TokenizerException &e) {
         error->one(FLERR, e.what());
@@ -505,7 +505,7 @@ void *PairCoulCTIP::extract(const char *str, int &dim)
     for (int i = 1; i <= atom->ntypes; i++)
       if (map[i] >= 0) qeq_q1[i] = params[map[i]].qmin;
       else qeq_q1[i] = 0.0;
-    return (void *) qeq_q1; 
+    return (void *) qeq_q1;
   }
   if (strcmp(str,"qmax") == 0 && qeq_q2) {
     dim = 1;
diff --git a/src/pair_coul_ctip.h b/src/EXTRA-PAIR/pair_coul_ctip.h
similarity index 100%
rename from src/pair_coul_ctip.h
rename to src/EXTRA-PAIR/pair_coul_ctip.h
diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 162976f4a2..4a99b3cf88 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -154,7 +154,7 @@ void FixQEqCTIP::init_matvec()
   double r = cutoff;
   double rsq = r*r;
   double r6 = rsq*rsq*rsq;
-  
+
   double erfcd_cut = exp(-cdamp * cdamp * rsq);
   double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
   double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
@@ -176,7 +176,7 @@ void FixQEqCTIP::init_matvec()
   for (ii = 0; ii < inum; ++ii) {
     i = ilist[ii];
     if (atom->mask[i] & groupbit) {
-      
+
       qi=q[i];
       if (qi < qmin[atom->type[i]]) {
         Hdia_inv[i] = 1. / (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1]);
@@ -188,7 +188,7 @@ void FixQEqCTIP::init_matvec()
         Hdia_inv[i] = 1. / (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1]);
         b_s[i]      = -((chi[atom->type[i]]-2*qmax[atom->type[i]]*omega[atom->type[i]]) + chizj[i]);
       }
-      
+
       b_t[i]      = -1.0;
       t[i] = t_hist[i][2] + 3 * (t_hist[i][0] - t_hist[i][1]);
       s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]);
@@ -227,7 +227,7 @@ void FixQEqCTIP::compute_H()
   cutoffcu = cutoffsq * cutoff;
   cutoff4 = cutoffsq * cutoffsq;
   cdampcu = cdamp * cdamp * cdamp;
-  
+
   erfcd_cut = exp(-cdamp * cdamp * cutoffsq);
   t_cut = 1.0 / (1.0 + EWALD_P * cdamp * cutoff);
   erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut;
@@ -297,7 +297,7 @@ void FixQEqCTIP::sparse_matvec(sparse_matrix *A, double *x, double *b)
   double r = cutoff;
   double rsq = r*r;
   double r6 = rsq*rsq*rsq;
-  
+
   double erfcd_cut = exp(-cdamp * cdamp * rsq);
   double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
   double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
@@ -353,8 +353,8 @@ int FixQEqCTIP::calculate_check_Q()
   double *q = atom->q;
   double qi_old,qi_new;
   double qi_check1,qi_check2;
-  double qi_check3;						
-  int n;										
+  double qi_check3;
+  int n;
 
   inum = list->inum;
   ilist = list->ilist;
@@ -379,7 +379,7 @@ int FixQEqCTIP::calculate_check_Q()
 
       qi_new = q[i];
       qi_check1=(qi_new-qmin[atom->type[i]])*(qi_old-qmin[atom->type[i]]);
-      qi_check2=(qi_new-qmax[atom->type[i]])*(qi_old-qmax[atom->type[i]]);								
+      qi_check2=(qi_new-qmax[atom->type[i]])*(qi_old-qmax[atom->type[i]]);
       if ( qi_check1 < 0.0 || qi_check2 < 0.0 ) {
         qi_check3=abs(qi_new-qi_old);
         if (qi_check3 > tolerance) n++;
@@ -390,5 +390,5 @@ int FixQEqCTIP::calculate_check_Q()
   pack_flag = 4;
   comm->forward_comm( this ); //Dist_vector( atom->q );
 
-  return n;			
+  return n;
 }

From 29bd3fc11bffbc4c25409f7d061dfd01f2d94f99 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 9 Sep 2024 21:12:03 -0400
Subject: [PATCH 072/336] apply clang-format

---
 src/.gitignore                    |   4 +
 src/EXTRA-PAIR/pair_coul_ctip.cpp | 178 +++++++++++++++++-------------
 2 files changed, 103 insertions(+), 79 deletions(-)

diff --git a/src/.gitignore b/src/.gitignore
index c26eaaba30..a93abe03f4 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -437,6 +437,8 @@
 /pair_coul_cut_global.h
 /pair_coul_streitz.cpp
 /pair_coul_streitz.h
+/pair_coul_ctip.cpp
+/pair_coul_ctip.h
 /pair_gauss.cpp
 /pair_gauss.h
 /pair_lj96_cut.cpp
@@ -976,6 +978,8 @@
 /fix_pour.h
 /fix_qeq_comb.cpp
 /fix_qeq_comb.h
+/fix_qeq_ctip.cpp
+/fix_qeq_ctip.h
 /fix_qeq_fire.cpp
 /fix_qeq_fire.h
 /fix_qeq_reaxff.cpp
diff --git a/src/EXTRA-PAIR/pair_coul_ctip.cpp b/src/EXTRA-PAIR/pair_coul_ctip.cpp
index e9f47a17a0..0291886987 100644
--- a/src/EXTRA-PAIR/pair_coul_ctip.cpp
+++ b/src/EXTRA-PAIR/pair_coul_ctip.cpp
@@ -20,6 +20,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "math_const.h"
 #include "memory.h"
@@ -32,21 +33,15 @@
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
+using namespace EwaldConst;
 
-#define EWALD_F 1.12837917
-#define EWALD_P 0.3275911
-#define A1 0.254829592
-#define A2 -0.284496736
-#define A3 1.421413741
-#define A4 -1.453152027
-#define A5 1.061405429
-#define DELTA 4
+static constexpr int DELTA = 4;
 
 /* ---------------------------------------------------------------------- */
 
 PairCoulCTIP::PairCoulCTIP(LAMMPS *lmp) : Pair(lmp)
 {
-params= nullptr;
+  params = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -87,8 +82,10 @@ void PairCoulCTIP::compute(int eflag, int vflag)
   double cut_coulcu, cut_coul4, alphacu, erfcd_cut, t_cut, erfcc_cut;
   int elt1, elt2;
 
-  double shield[nelements][nelements], shieldcu[nelements][nelements], reffc[nelements][nelements], reffcsq[nelements][nelements], reffc4[nelements][nelements], reffc7[nelements][nelements];
-  double s2d_shift[nelements][nelements], f_shift[nelements][nelements], e_shift[nelements][nelements], self_factor[nelements][nelements];
+  double shield[nelements][nelements], shieldcu[nelements][nelements], reffc[nelements][nelements],
+      reffcsq[nelements][nelements], reffc4[nelements][nelements], reffc7[nelements][nelements];
+  double s2d_shift[nelements][nelements], f_shift[nelements][nelements],
+      e_shift[nelements][nelements], self_factor[nelements][nelements];
 
   ecoul = 0.0;
   selfion = 0.0;
@@ -123,9 +120,14 @@ void PairCoulCTIP::compute(int eflag, int vflag)
       reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2];
       reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2];
       reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2];
-      s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coulcu + 4.0 * alpha / MY_PIS * erfcd_cut / cut_coulsq + 4.0 * alphacu / MY_PIS * erfcd_cut - 2 / cut_coulcu + 4 * cut_coul4 / reffc7[elt1][elt2] - 2 * cut_coul / reffc4[elt1][elt2];
-      f_shift[elt1][elt2] = erfcc_cut / cut_coulsq + 2.0 * alpha / MY_PIS * erfcd_cut / cut_coul - 1 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2];
-      e_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coul + 2.0 * alpha / MY_PIS * erfcd_cut - 2 / cut_coul + 1 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] + s2d_shift[elt1][elt2] * cut_coulsq * 0.5;
+      s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coulcu +
+          4.0 * alpha / MY_PIS * erfcd_cut / cut_coulsq + 4.0 * alphacu / MY_PIS * erfcd_cut -
+          2 / cut_coulcu + 4 * cut_coul4 / reffc7[elt1][elt2] - 2 * cut_coul / reffc4[elt1][elt2];
+      f_shift[elt1][elt2] = erfcc_cut / cut_coulsq + 2.0 * alpha / MY_PIS * erfcd_cut / cut_coul -
+          1 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2];
+      e_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coul + 2.0 * alpha / MY_PIS * erfcd_cut -
+          2 / cut_coul + 1 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] +
+          s2d_shift[elt1][elt2] * cut_coulsq * 0.5;
       self_factor[elt1][elt2] = -(e_shift[elt1][elt2] * 0.5 + alpha / MY_PIS) * qqrd2e;
     }
   }
@@ -143,9 +145,9 @@ void PairCoulCTIP::compute(int eflag, int vflag)
     jnum = numneigh[i];
     iparam_i = elem1param[itype];
 
-    selfion = self(&params[iparam_i],qtmp);
+    selfion = self(&params[iparam_i], qtmp);
 
-    if (evflag) ev_tally(i,i,nlocal,0,0.0,selfion,0.0,0.0,0.0,0.0);
+    if (evflag) ev_tally(i, i, nlocal, 0, 0.0, selfion, 0.0, 0.0, 0.0, 0.0);
 
     if (eflag) {
       double e_self = self_factor[iparam_i][iparam_i] * qtmp * qtmp;
@@ -166,7 +168,7 @@ void PairCoulCTIP::compute(int eflag, int vflag)
         jtype = map[type[j]];
         jparam_j = elem1param[jtype];
         r = sqrt(rsq);
-        reff = cbrt(rsq * r + 1/shieldcu[iparam_i][jparam_j]);
+        reff = cbrt(rsq * r + 1 / shieldcu[iparam_i][jparam_j]);
         reffsq = reff * reff;
         reff4 = reffsq * reffsq;
         prefactor = qqrd2e * qtmp * q[j] / r;
@@ -174,7 +176,10 @@ void PairCoulCTIP::compute(int eflag, int vflag)
         t = 1.0 / (1.0 + EWALD_P * alpha * r);
         erfcc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * erfcd;
 
-        forcecoul = prefactor * (erfcc / r + 2.0 * alpha / MY_PIS * erfcd + rsq * r / reff4 - 1 / r - r * f_shift[iparam_i][jparam_j] + r * s2d_shift[iparam_i][jparam_j] * (r - cut_coul)) * r;
+        forcecoul = prefactor *
+            (erfcc / r + 2.0 * alpha / MY_PIS * erfcd + rsq * r / reff4 - 1 / r -
+             r * f_shift[iparam_i][jparam_j] + r * s2d_shift[iparam_i][jparam_j] * (r - cut_coul)) *
+            r;
         if (factor_coul < 1.0) forcecoul -= (1.0 - factor_coul) * prefactor;
         fpair = forcecoul / rsq;
 
@@ -188,7 +193,10 @@ void PairCoulCTIP::compute(int eflag, int vflag)
         }
 
         if (eflag) {
-          ecoul = prefactor * (erfcc + r / reff - 1 - r * erfcc_cut / cut_coul - r / reffc[iparam_i][jparam_j] + r / cut_coul + r * f_shift[iparam_i][jparam_j] * (r - cut_coul) - r * s2d_shift[iparam_i][jparam_j] * (r - cut_coul) * (r - cut_coul)* 0.5);
+          ecoul = prefactor *
+              (erfcc + r / reff - 1 - r * erfcc_cut / cut_coul - r / reffc[iparam_i][jparam_j] +
+               r / cut_coul + r * f_shift[iparam_i][jparam_j] * (r - cut_coul) -
+               r * s2d_shift[iparam_i][jparam_j] * (r - cut_coul) * (r - cut_coul) * 0.5);
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
         } else
           ecoul = 0.0;
@@ -205,17 +213,17 @@ void PairCoulCTIP::compute(int eflag, int vflag)
 
 double PairCoulCTIP::self(Param *param, double qi)
 {
- double s1=param->chi, s2=param->eta, s3=param->qmin, s4=param->qmax, s5=param->omega;
+  double s1 = param->chi, s2 = param->eta, s3 = param->qmin, s4 = param->qmax, s5 = param->omega;
 
- if ( qi < s3 ) {
-         return qi*((s1-2*s3*s5)+qi*(0.50*s2+s5))+s3*s3*s5;
- } else if ( qi < s4 ) {
-         return qi*(s1+qi*(0.50*s2));
- } else {
-         return qi*((s1-2*s4*s5)+qi*(0.50*s2+s5))+s4*s4*s5;
- }
+  if (qi < s3) {
+    return qi * ((s1 - 2 * s3 * s5) + qi * (0.50 * s2 + s5)) + s3 * s3 * s5;
+  } else if (qi < s4) {
+    return qi * (s1 + qi * (0.50 * s2));
+  } else {
+    return qi * ((s1 - 2 * s4 * s5) + qi * (0.50 * s2 + s5)) + s4 * s4 * s5;
+  }
 
- return 0.0;
+  return 0.0;
 }
 
 /* ----------------------------------------------------------------------
@@ -233,16 +241,16 @@ void PairCoulCTIP::allocate()
 
   memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
 
-  memory->create(qeq_x,n+1,"pair:qeq_x");
-  memory->create(qeq_j,n+1,"pair:qeq_j");
-  memory->create(qeq_g,n+1,"pair:qeq_g");
-  memory->create(qeq_z,n+1,"pair:qeq_z");
-  memory->create(qeq_c,n+1,"pair:qeq_c");
-  memory->create(qeq_q1,n+1,"pair:qeq_q1");
-  memory->create(qeq_q2,n+1,"pair:qeq_q2");
-  memory->create(qeq_w,n+1,"pair:qeq_w");
+  memory->create(qeq_x, n + 1, "pair:qeq_x");
+  memory->create(qeq_j, n + 1, "pair:qeq_j");
+  memory->create(qeq_g, n + 1, "pair:qeq_g");
+  memory->create(qeq_z, n + 1, "pair:qeq_z");
+  memory->create(qeq_c, n + 1, "pair:qeq_c");
+  memory->create(qeq_q1, n + 1, "pair:qeq_q1");
+  memory->create(qeq_q2, n + 1, "pair:qeq_q2");
+  memory->create(qeq_w, n + 1, "pair:qeq_w");
 
-  map = new int[n+1];
+  map = new int[n + 1];
 }
 
 /* ----------------------------------------------------------------------
@@ -265,13 +273,12 @@ void PairCoulCTIP::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
 
-  map_element2type(narg-3, arg+3);
+  map_element2type(narg - 3, arg + 3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
-
 }
 
 /* ----------------------------------------------------------------------
@@ -285,7 +292,6 @@ void PairCoulCTIP::init_style()
   neighbor->add_request(this);
 
   cut_coulsq = cut_coul * cut_coul;
-
 }
 
 /* ----------------------------------------------------------------------
@@ -309,7 +315,7 @@ void PairCoulCTIP::read_file(char *file)
   // open file on proc 0
   if (comm->me == 0) {
     PotentialFileReader reader(lmp, file, "coul/ctip");
-    char * line;
+    char *line;
 
     while ((line = reader.next_line(NPARAMS_PER_LINE))) {
       try {
@@ -327,16 +333,14 @@ void PairCoulCTIP::read_file(char *file)
 
         if (nparams == maxparam) {
           maxparam += DELTA;
-          params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
-                                              "pair:params");
+          params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
 
           // make certain all addional allocated storage is initialized
           // to avoid false positives when checking with valgrind
 
-          memset(params + nparams, 0, DELTA*sizeof(Param));
+          memset(params + nparams, 0, DELTA * sizeof(Param));
         }
 
-
         params[nparams].ielement = ielement;
         params[nparams].chi = values.next_double();
         params[nparams].eta = values.next_double();
@@ -353,9 +357,10 @@ void PairCoulCTIP::read_file(char *file)
 
       // parameter sanity check
 
-      if (params[nparams].eta < 0.0 || params[nparams].zeta < 0.0 ||
-          params[nparams].zcore < 0.0 || params[nparams].gamma < 0.0 || params[nparams].qmin > params[nparams].qmax || params[nparams].omega < 0.0 )
-        error->one(FLERR,"Illegal coul/ctip parameter");
+      if (params[nparams].eta < 0.0 || params[nparams].zeta < 0.0 || params[nparams].zcore < 0.0 ||
+          params[nparams].gamma < 0.0 || params[nparams].qmin > params[nparams].qmax ||
+          params[nparams].omega < 0.0)
+        error->one(FLERR, "Illegal coul/ctip parameter");
 
       nparams++;
     }
@@ -365,35 +370,34 @@ void PairCoulCTIP::read_file(char *file)
   MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
 
   if (comm->me != 0) {
-    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
+    params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
   }
 
-  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
+  MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void PairCoulCTIP::setup_params()
 {
-  int i,m,n;
+  int i, m, n;
 
   // set elem1param
 
   memory->destroy(elem1param);
-  memory->create(elem1param,nelements,"pair:elem1param");
+  memory->create(elem1param, nelements, "pair:elem1param");
 
   for (i = 0; i < nelements; i++) {
     n = -1;
     for (m = 0; m < nparams; m++) {
       if (i == params[m].ielement) {
-        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+        if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
         n = m;
       }
     }
-    if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+    if (n < 0) error->all(FLERR, "Potential file is missing an entry");
     elem1param[i] = n;
   }
-
 }
 
 /* ----------------------------------------------------------------------
@@ -465,60 +469,76 @@ void *PairCoulCTIP::extract(const char *str, int &dim)
     dim = 0;
     return (void *) &cut_coul;
   }
-  if (strcmp(str,"chi") == 0 && qeq_x) {
+  if (strcmp(str, "chi") == 0 && qeq_x) {
     dim = 1;
     for (int i = 1; i <= atom->ntypes; i++)
-      if (map[i] >= 0) qeq_x[i] = params[map[i]].chi;
-      else qeq_x[i] = 0.0;
+      if (map[i] >= 0)
+        qeq_x[i] = params[map[i]].chi;
+      else
+        qeq_x[i] = 0.0;
     return (void *) qeq_x;
   }
-  if (strcmp(str,"eta") == 0 && qeq_j) {
+  if (strcmp(str, "eta") == 0 && qeq_j) {
     dim = 1;
     for (int i = 1; i <= atom->ntypes; i++)
-      if (map[i] >= 0) qeq_j[i] = params[map[i]].eta;
-      else qeq_j[i] = 0.0;
+      if (map[i] >= 0)
+        qeq_j[i] = params[map[i]].eta;
+      else
+        qeq_j[i] = 0.0;
     return (void *) qeq_j;
   }
-  if (strcmp(str,"gamma") == 0 && qeq_g) {
+  if (strcmp(str, "gamma") == 0 && qeq_g) {
     dim = 1;
     for (int i = 1; i <= atom->ntypes; i++)
-      if (map[i] >= 0) qeq_g[i] = params[map[i]].gamma;
-      else qeq_g[i] = 0.0;
+      if (map[i] >= 0)
+        qeq_g[i] = params[map[i]].gamma;
+      else
+        qeq_g[i] = 0.0;
     return (void *) qeq_g;
   }
-  if (strcmp(str,"zeta") == 0 && qeq_z) {
+  if (strcmp(str, "zeta") == 0 && qeq_z) {
     dim = 1;
     for (int i = 1; i <= atom->ntypes; i++)
-      if (map[i] >= 0) qeq_z[i] = params[map[i]].zeta;
-      else qeq_z[i] = 0.0;
+      if (map[i] >= 0)
+        qeq_z[i] = params[map[i]].zeta;
+      else
+        qeq_z[i] = 0.0;
     return (void *) qeq_z;
   }
-  if (strcmp(str,"zcore") == 0 && qeq_c) {
+  if (strcmp(str, "zcore") == 0 && qeq_c) {
     dim = 1;
     for (int i = 1; i <= atom->ntypes; i++)
-      if (map[i] >= 0) qeq_c[i] = params[map[i]].zcore;
-      else qeq_c[i] = 0.0;
+      if (map[i] >= 0)
+        qeq_c[i] = params[map[i]].zcore;
+      else
+        qeq_c[i] = 0.0;
     return (void *) qeq_c;
   }
-  if (strcmp(str,"qmin") == 0 && qeq_q1) {
+  if (strcmp(str, "qmin") == 0 && qeq_q1) {
     dim = 1;
     for (int i = 1; i <= atom->ntypes; i++)
-      if (map[i] >= 0) qeq_q1[i] = params[map[i]].qmin;
-      else qeq_q1[i] = 0.0;
+      if (map[i] >= 0)
+        qeq_q1[i] = params[map[i]].qmin;
+      else
+        qeq_q1[i] = 0.0;
     return (void *) qeq_q1;
   }
-  if (strcmp(str,"qmax") == 0 && qeq_q2) {
+  if (strcmp(str, "qmax") == 0 && qeq_q2) {
     dim = 1;
     for (int i = 1; i <= atom->ntypes; i++)
-      if (map[i] >= 0) qeq_q2[i] = params[map[i]].qmax;
-      else qeq_q2[i] = 0.0;
+      if (map[i] >= 0)
+        qeq_q2[i] = params[map[i]].qmax;
+      else
+        qeq_q2[i] = 0.0;
     return (void *) qeq_q2;
   }
-  if (strcmp(str,"omega") == 0 && qeq_w) {
+  if (strcmp(str, "omega") == 0 && qeq_w) {
     dim = 1;
     for (int i = 1; i <= atom->ntypes; i++)
-      if (map[i] >= 0) qeq_w[i] = params[map[i]].omega;
-      else qeq_w[i] = 0.0;
+      if (map[i] >= 0)
+        qeq_w[i] = params[map[i]].omega;
+      else
+        qeq_w[i] = 0.0;
     return (void *) qeq_w;
   }
   return nullptr;

From 50d0eace2334b92083cbb21ea5bdb510c066693c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 9 Sep 2024 21:47:30 -0400
Subject: [PATCH 073/336] more consistent conversions

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

diff --git a/src/EXTRA-PAIR/pair_coul_ctip.cpp b/src/EXTRA-PAIR/pair_coul_ctip.cpp
index 0291886987..27e060499e 100644
--- a/src/EXTRA-PAIR/pair_coul_ctip.cpp
+++ b/src/EXTRA-PAIR/pair_coul_ctip.cpp
@@ -116,17 +116,17 @@ void PairCoulCTIP::compute(int eflag, int vflag)
     for (elt2 = 0; elt2 < nelements; elt2++) {
       shield[elt1][elt2] = sqrt(params[elt1].gamma * params[elt2].gamma);
       shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2];
-      reffc[elt1][elt2] = cbrt(cut_coulcu + 1 / shieldcu[elt1][elt2]);
+      reffc[elt1][elt2] = std::cbrt(cut_coulcu + 1.0 / shieldcu[elt1][elt2]);
       reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2];
       reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2];
       reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2];
       s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coulcu +
           4.0 * alpha / MY_PIS * erfcd_cut / cut_coulsq + 4.0 * alphacu / MY_PIS * erfcd_cut -
-          2 / cut_coulcu + 4 * cut_coul4 / reffc7[elt1][elt2] - 2 * cut_coul / reffc4[elt1][elt2];
+          2.0 / cut_coulcu + 4.0 * cut_coul4 / reffc7[elt1][elt2] - 2.0 * cut_coul / reffc4[elt1][elt2];
       f_shift[elt1][elt2] = erfcc_cut / cut_coulsq + 2.0 * alpha / MY_PIS * erfcd_cut / cut_coul -
-          1 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2];
+          1.0 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2];
       e_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coul + 2.0 * alpha / MY_PIS * erfcd_cut -
-          2 / cut_coul + 1 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] +
+          2.0 / cut_coul + 1.0 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] +
           s2d_shift[elt1][elt2] * cut_coulsq * 0.5;
       self_factor[elt1][elt2] = -(e_shift[elt1][elt2] * 0.5 + alpha / MY_PIS) * qqrd2e;
     }

From 1de74b46cd6591d0d6356dfe1f22ce8d11e2e4e0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 20:30:49 -0400
Subject: [PATCH 074/336] modernize

---
 src/QEQ/fix_qeq_ctip.cpp | 21 +++++++--------------
 1 file changed, 7 insertions(+), 14 deletions(-)

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 4a99b3cf88..8a4d41bfc6 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -21,6 +21,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "kspace.h"
 #include "math_const.h"
@@ -34,17 +35,10 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using namespace MathConst;
 using namespace FixConst;
 
-#define EWALD_F 1.12837917
-#define EWALD_P 0.3275911
-#define A1 0.254829592
-#define A2 -0.284496736
-#define A3 1.421413741
-#define A4 -1.453152027
-#define A5 1.061405429
-
 /* ---------------------------------------------------------------------- */
 
 FixQEqCTIP::FixQEqCTIP(LAMMPS *lmp, int narg, char **arg) :
@@ -91,8 +85,8 @@ void FixQEqCTIP::init()
 
 void FixQEqCTIP::extract_ctip()
 {
-  Pair *pair = force->pair_match("coul/ctip",1);
-  if (pair == nullptr) error->all(FLERR,"No pair coul/ctip for fix qeq/ctip");
+  Pair *pair = force->pair_match("^coul/ctip",0);
+  if (pair == nullptr) error->all(FLERR,"No pair style coul/ctip for fix qeq/ctip");
   int tmp;
   chi = (double *) pair->extract("chi",tmp);
   eta = (double *) pair->extract("eta",tmp);
@@ -102,10 +96,9 @@ void FixQEqCTIP::extract_ctip()
   qmin = (double *) pair->extract("qmin",tmp);
   qmax = (double *) pair->extract("qmax",tmp);
   omega = (double *) pair->extract("omega",tmp);
-  if (chi == nullptr || eta == nullptr || gamma == nullptr
-                  || zeta == nullptr || zcore == nullptr || qmin == nullptr || qmax == nullptr || omega == nullptr)
-    error->all(FLERR,
-        "Fix qeq/ctip could not extract params from pair coul/ctip");
+  if (chi == nullptr || eta == nullptr || gamma == nullptr || zeta == nullptr ||
+      zcore == nullptr || qmin == nullptr || qmax == nullptr || omega == nullptr)
+    error->all(FLERR,  "Fix qeq/ctip could not extract all params from pair style coul/ctip");
 
 }
 

From ddaba8a2c4d3351b7ea0c3014ddabac62e814eee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 20:31:17 -0400
Subject: [PATCH 075/336] must not free memory that was obtained by extract()

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

diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 52b9023113..de1458df99 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -156,7 +156,7 @@ FixQEq::~FixQEq()
 
   memory->destroy(shld);
 
-  if (!streitz_flag && !reax_flag) {
+  if (!streitz_flag && !reax_flag && !ctip_flag) {
     memory->destroy(chi);
     memory->destroy(eta);
     memory->destroy(gamma);

From 2b03a1ce17172210b16f6a75f935ef1595b84f0c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 20:31:58 -0400
Subject: [PATCH 076/336] move VLA arrays to header and initialize them only
 once

---
 src/EXTRA-PAIR/pair_coul_ctip.cpp | 108 ++++++++++++++++++++----------
 src/EXTRA-PAIR/pair_coul_ctip.h   |   3 +
 2 files changed, 74 insertions(+), 37 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_coul_ctip.cpp b/src/EXTRA-PAIR/pair_coul_ctip.cpp
index 27e060499e..1b2dca9c22 100644
--- a/src/EXTRA-PAIR/pair_coul_ctip.cpp
+++ b/src/EXTRA-PAIR/pair_coul_ctip.cpp
@@ -39,9 +39,12 @@ static constexpr int DELTA = 4;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulCTIP::PairCoulCTIP(LAMMPS *lmp) : Pair(lmp)
+PairCoulCTIP::PairCoulCTIP(LAMMPS *lmp) :
+    Pair(lmp), params(nullptr), shield(nullptr), shieldcu(nullptr), reffc(nullptr),
+    reffcsq(nullptr), reffc4(nullptr), reffc7(nullptr), s2d_shift(nullptr), f_shift(nullptr),
+    e_shift(nullptr), self_factor(nullptr), qeq_x(nullptr), qeq_j(nullptr), qeq_g(nullptr),
+    qeq_z(nullptr), qeq_c(nullptr), qeq_q1(nullptr), qeq_q2(nullptr), qeq_w(nullptr)
 {
-  params = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -52,6 +55,16 @@ PairCoulCTIP::~PairCoulCTIP()
 
   memory->sfree(params);
   memory->destroy(elem1param);
+  memory->destroy(shield);
+  memory->destroy(shieldcu);
+  memory->destroy(reffc);
+  memory->destroy(reffcsq);
+  memory->destroy(reffc4);
+  memory->destroy(reffc7);
+  memory->destroy(s2d_shift);
+  memory->destroy(f_shift);
+  memory->destroy(e_shift);
+  memory->destroy(self_factor);
 
   if (allocated) {
     memory->destroy(setflag);
@@ -79,14 +92,6 @@ void PairCoulCTIP::compute(int eflag, int vflag)
   double selfion;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
-  double cut_coulcu, cut_coul4, alphacu, erfcd_cut, t_cut, erfcc_cut;
-  int elt1, elt2;
-
-  double shield[nelements][nelements], shieldcu[nelements][nelements], reffc[nelements][nelements],
-      reffcsq[nelements][nelements], reffc4[nelements][nelements], reffc7[nelements][nelements];
-  double s2d_shift[nelements][nelements], f_shift[nelements][nelements],
-      e_shift[nelements][nelements], self_factor[nelements][nelements];
-
   ecoul = 0.0;
   selfion = 0.0;
   ev_init(eflag, vflag);
@@ -99,39 +104,16 @@ void PairCoulCTIP::compute(int eflag, int vflag)
   double *special_coul = force->special_coul;
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
+  double erfcd_cut, t_cut, erfcc_cut;
+  erfcd_cut = exp(-alpha * alpha * cut_coulsq);
+  t_cut = 1.0 / (1.0 + EWALD_P * alpha * cut_coul);
+  erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut;
 
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  cut_coulcu = cut_coulsq * cut_coul;
-  cut_coul4 = cut_coulsq * cut_coulsq;
-  alphacu = alpha * alpha * alpha;
-  erfcd_cut = exp(-alpha * alpha * cut_coulsq);
-  t_cut = 1.0 / (1.0 + EWALD_P * alpha * cut_coul);
-  erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut;
-
-  for (elt1 = 0; elt1 < nelements; elt1++) {
-    for (elt2 = 0; elt2 < nelements; elt2++) {
-      shield[elt1][elt2] = sqrt(params[elt1].gamma * params[elt2].gamma);
-      shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2];
-      reffc[elt1][elt2] = std::cbrt(cut_coulcu + 1.0 / shieldcu[elt1][elt2]);
-      reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2];
-      reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2];
-      reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2];
-      s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coulcu +
-          4.0 * alpha / MY_PIS * erfcd_cut / cut_coulsq + 4.0 * alphacu / MY_PIS * erfcd_cut -
-          2.0 / cut_coulcu + 4.0 * cut_coul4 / reffc7[elt1][elt2] - 2.0 * cut_coul / reffc4[elt1][elt2];
-      f_shift[elt1][elt2] = erfcc_cut / cut_coulsq + 2.0 * alpha / MY_PIS * erfcd_cut / cut_coul -
-          1.0 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2];
-      e_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coul + 2.0 * alpha / MY_PIS * erfcd_cut -
-          2.0 / cut_coul + 1.0 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] +
-          s2d_shift[elt1][elt2] * cut_coulsq * 0.5;
-      self_factor[elt1][elt2] = -(e_shift[elt1][elt2] * 0.5 + alpha / MY_PIS) * qqrd2e;
-    }
-  }
-
   // loop over neighbors of my atoms
 
   for (ii = 0; ii < inum; ii++) {
@@ -292,6 +274,58 @@ void PairCoulCTIP::init_style()
   neighbor->add_request(this);
 
   cut_coulsq = cut_coul * cut_coul;
+
+  memory->destroy(shield);
+  memory->destroy(shieldcu);
+  memory->destroy(reffc);
+  memory->destroy(reffcsq);
+  memory->destroy(reffc4);
+  memory->destroy(reffc7);
+  memory->destroy(s2d_shift);
+  memory->destroy(f_shift);
+  memory->destroy(e_shift);
+  memory->destroy(self_factor);
+
+  memory->create(shield, nelements, nelements, "pair:shield");
+  memory->create(shieldcu, nelements, nelements, "pair:shieldcu");
+  memory->create(reffc, nelements, nelements, "pair:reffc");
+  memory->create(reffcsq, nelements, nelements, "pair:reffcsq");
+  memory->create(reffc4, nelements, nelements, "pair:reffc4");
+  memory->create(reffc7, nelements, nelements, "pair:reffc7");
+  memory->create(s2d_shift, nelements, nelements, "pair:s2d_shift");
+  memory->create(f_shift, nelements, nelements, "pair:f_shift");
+  memory->create(e_shift, nelements, nelements, "pair:e_shift");
+  memory->create(self_factor, nelements, nelements, "pair:self_factor");
+
+  double qqrd2e = force->qqrd2e;
+  double cut_coulcu, cut_coul4, alphacu, erfcd_cut, t_cut, erfcc_cut;
+  cut_coulcu = cut_coulsq * cut_coul;
+  cut_coul4 = cut_coulsq * cut_coulsq;
+  alphacu = alpha * alpha * alpha;
+  erfcd_cut = exp(-alpha * alpha * cut_coulsq);
+  t_cut = 1.0 / (1.0 + EWALD_P * alpha * cut_coul);
+  erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut;
+
+  for (int elt1 = 0; elt1 < nelements; elt1++) {
+    for (int elt2 = 0; elt2 < nelements; elt2++) {
+      shield[elt1][elt2] = sqrt(params[elt1].gamma * params[elt2].gamma);
+      shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2];
+      reffc[elt1][elt2] = std::cbrt(cut_coulcu + 1.0 / shieldcu[elt1][elt2]);
+      reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2];
+      reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2];
+      reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2];
+      s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coulcu +
+          4.0 * alpha / MY_PIS * erfcd_cut / cut_coulsq + 4.0 * alphacu / MY_PIS * erfcd_cut -
+          2.0 / cut_coulcu + 4.0 * cut_coul4 / reffc7[elt1][elt2] -
+          2.0 * cut_coul / reffc4[elt1][elt2];
+      f_shift[elt1][elt2] = erfcc_cut / cut_coulsq + 2.0 * alpha / MY_PIS * erfcd_cut / cut_coul -
+          1.0 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2];
+      e_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coul + 2.0 * alpha / MY_PIS * erfcd_cut -
+          2.0 / cut_coul + 1.0 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] +
+          s2d_shift[elt1][elt2] * cut_coulsq * 0.5;
+      self_factor[elt1][elt2] = -(e_shift[elt1][elt2] * 0.5 + alpha / MY_PIS) * qqrd2e;
+    }
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-PAIR/pair_coul_ctip.h b/src/EXTRA-PAIR/pair_coul_ctip.h
index abf5bf7ae8..7694f298b5 100644
--- a/src/EXTRA-PAIR/pair_coul_ctip.h
+++ b/src/EXTRA-PAIR/pair_coul_ctip.h
@@ -52,6 +52,9 @@ class PairCoulCTIP : public Pair {
 
   Param *params;
 
+  double **shield, **shieldcu, **reffc, **reffcsq, **reffc4, **reffc7;
+  double **s2d_shift, **f_shift, **e_shift, **self_factor;
+
   double *qeq_x, *qeq_j, *qeq_g, *qeq_z, *qeq_c, *qeq_q1, *qeq_q2, *qeq_w;
 
   void allocate();

From 6488fd2a48f2c91c3d9cd3b390573810cb7d8ebe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 21:14:52 -0400
Subject: [PATCH 077/336] reorganize example, potentials, logfiles

---
 examples/ctip/NiO.ctip                        |     5 +-
 examples/ctip/NiO.eam.fs                      | 18008 +---------------
 examples/ctip/log.10Sep24.ctip.g++.1          |   184 +
 .../ctip/{log.ctip => log.10Sep24.ctip.g++.4} |   116 +-
 potentials/NiO.ctip                           |     4 +
 potentials/NiO.eam.fs                         | 18007 +++++++++++++++
 potentials/README                             |     1 +
 7 files changed, 18267 insertions(+), 18058 deletions(-)
 mode change 100644 => 120000 examples/ctip/NiO.ctip
 mode change 100644 => 120000 examples/ctip/NiO.eam.fs
 create mode 100644 examples/ctip/log.10Sep24.ctip.g++.1
 rename examples/ctip/{log.ctip => log.10Sep24.ctip.g++.4} (59%)
 create mode 100644 potentials/NiO.ctip
 create mode 100644 potentials/NiO.eam.fs

diff --git a/examples/ctip/NiO.ctip b/examples/ctip/NiO.ctip
deleted file mode 100644
index ea6d12d9a1..0000000000
--- a/examples/ctip/NiO.ctip
+++ /dev/null
@@ -1,4 +0,0 @@
-# CTIP potential parameters for Ni-O
-#     X (eV)       J (eV)       gamma (1/ang)       zeta (1/ang)       Z (e)       qmin       qmax       omega
-Ni  -5.840000    14.157390     0.549290            0.000000           0.000000    0.000000   2.000000    100.000
-O    0.000000    15.655862     1.428571            0.000000           0.000000   -2.000000   0.000000    100.000
diff --git a/examples/ctip/NiO.ctip b/examples/ctip/NiO.ctip
new file mode 120000
index 0000000000..b57a8cffe3
--- /dev/null
+++ b/examples/ctip/NiO.ctip
@@ -0,0 +1 @@
+../../potentials/NiO.ctip
\ No newline at end of file
diff --git a/examples/ctip/NiO.eam.fs b/examples/ctip/NiO.eam.fs
deleted file mode 100644
index a9df47cb0e..0000000000
--- a/examples/ctip/NiO.eam.fs
+++ /dev/null
@@ -1,18007 +0,0 @@
-Source: M.I. Mendelev, unpublished
-Contact information: mikhail.mendelev@gmail.com
-Monday, Apr 29, 2024  The potential was taken from v5_10_NiO_T=0 (in C:\SIMULATION.MD\NiO\BGB\v5)
-2  Ni  O  
-10000   2.00000000000000E-0002  10000   6.00000000000000E-0004   6.00000000000000E+0000
-28   5.86934000000000E+0001   3.46063211494988E+0000  fcc
-0  -1.41421356237310E-0001  -2.00000000000000E-0001  -2.44948974278318E-0001  -2.82842712474619E-0001  
--3.16227766016838E-0001  -3.46410161513775E-0001  -3.74165738677394E-0001  -4.00000000000000E-0001  -4.24264068711929E-0001  
--4.47213595499958E-0001  -4.69041575982343E-0001  -4.89897948556636E-0001  -5.09901951359279E-0001  -5.29150262212918E-0001  
--5.47722557505166E-0001  -5.65685424949238E-0001  -5.83095189484530E-0001  -6.00000000000000E-0001  -6.16441400296898E-0001  
--6.32455532033676E-0001  -6.48074069840786E-0001  -6.63324958071080E-0001  -6.78232998312527E-0001  -6.92820323027551E-0001  
--7.07106781186548E-0001  -7.21110255092798E-0001  -7.34846922834953E-0001  -7.48331477354788E-0001  -7.61577310586391E-0001  
--7.74596669241483E-0001  -7.87400787401181E-0001  -8.00000000000000E-0001  -8.12403840463596E-0001  -8.24621125123532E-0001  
--8.36660026534076E-0001  -8.48528137423857E-0001  -8.60232526704263E-0001  -8.71779788708135E-0001  -8.83176086632785E-0001  
--8.94427190999916E-0001  -9.05538513813742E-0001  -9.16515138991168E-0001  -9.27361849549570E-0001  -9.38083151964686E-0001  
--9.48683298050514E-0001  -9.59166304662544E-0001  -9.69535971483266E-0001  -9.79795897113271E-0001  -9.89949493661167E-0001  
--1.00000000000000E+0000  -1.00995049383621E+0000  -1.01980390271856E+0000  -1.02956301409870E+0000  -1.03923048454133E+0000  
--1.04880884817015E+0000  -1.05830052442584E+0000  -1.06770782520313E+0000  -1.07703296142690E+0000  -1.08627804912002E+0000  
--1.09544511501033E+0000  -1.10453610171873E+0000  -1.11355287256600E+0000  -1.12249721603218E+0000  -1.13137084989848E+0000  
--1.14017542509914E+0000  -1.14891252930761E+0000  -1.15758369027902E+0000  -1.16619037896906E+0000  -1.17473401244707E+0000  
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diff --git a/examples/ctip/NiO.eam.fs b/examples/ctip/NiO.eam.fs
new file mode 120000
index 0000000000..b5909e02d4
--- /dev/null
+++ b/examples/ctip/NiO.eam.fs
@@ -0,0 +1 @@
+../../potentials/NiO.eam.fs
\ No newline at end of file
diff --git a/examples/ctip/log.10Sep24.ctip.g++.1 b/examples/ctip/log.10Sep24.ctip.g++.1
new file mode 100644
index 0000000000..79a9dec6c0
--- /dev/null
+++ b/examples/ctip/log.10Sep24.ctip.g++.1
@@ -0,0 +1,184 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-115-g2b03a1ce17-modified)
+  using 1 OpenMP thread(s) per MPI task
+#CTIP potential for NiO
+#Contributing author: Gabriel Plummer (NASA)
+
+#Initialize
+units		metal
+atom_style	charge
+dimension	3
+boundary	p p p
+
+#Create Structure
+read_data	data.ctip
+Reading data file ...
+  orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1728 atoms
+  read_data CPU = 0.003 seconds
+
+#Define Charges
+group		type1 type 1
+864 atoms in group type1
+compute		charge1 type1 property/atom q
+compute		q1 type1 reduce ave c_charge1
+group		type2 type 2
+864 atoms in group type2
+compute		charge2 type2 property/atom q
+compute		q2 type2 reduce ave c_charge2
+
+#Define Potential
+pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
+pair_coeff	* * eam/fs NiO.eam.fs Ni O
+Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29
+pair_coeff	* * coul/ctip NiO.ctip Ni O
+fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
+
+#Setup
+timestep	0.001
+thermo		100
+thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
+
+#Minimization
+fix		relax all box/relax iso 0
+minimize	1e-10 1e-10 100000 100000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair eam/fs, perpetual, trim from (2)
+      attributes: half, newton on, cut 8
+      pair build: trim
+      stencil: none
+      bin: none
+  (2) pair coul/ctip, perpetual, half/full from (3)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (3) fix qeq/ctip, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
+ (src/min.cpp:219)
+Per MPI rank memory allocation (min/avg/max) = 55.22 | 55.22 | 55.22 Mbytes
+   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
+         0   0             -9633.183       24.719478      24.719478      24.719478     -1482.4422     -1482.4422     -1482.4422      1.2374584     -1.2374584    
+         6   0             -9633.1929      24.707584      24.707584      24.707584     -0.41006619    -0.41006619    -0.41006619     1.2410585     -1.2410585    
+Loop time of 1.50809 on 1 procs for 6 steps with 1728 atoms
+
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+     -9633.18301864113  -9633.19294374889  -9633.19294376207
+  Force two-norm initial, final = 41.928235 0.011586833
+  Force max component initial, final = 41.928235 0.011586832
+  Final line search alpha, max atom move = 0.0017273131 2.0014087e-05
+  Iterations, force evaluations = 6 12
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.4921     | 0.4921     | 0.4921     |   0.0 | 32.63
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00054887 | 0.00054887 | 0.00054887 |   0.0 |  0.04
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 1.0134     | 1.0134     | 1.0134     |   0.0 | 67.20
+Other   |            | 0.002055   |            |       |  0.14
+
+Nlocal:           1728 ave        1728 max        1728 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          13897 ave       13897 max       13897 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         216000 ave      216000 max      216000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  2.34317e+06 ave 2.34317e+06 max 2.34317e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2343168
+Ave neighs/atom = 1356
+Neighbor list builds = 0
+Dangerous builds = 0
+unfix		relax
+
+#Dynamics
+reset_timestep	0
+variable	T equal 1000
+variable	rnd equal round(random(0,999,${T}))
+variable	rnd equal round(random(0,999,1000))
+velocity	all create ${T} ${rnd} mom yes rot yes
+velocity	all create 1000 ${rnd} mom yes rot yes
+velocity	all create 1000 233 mom yes rot yes
+fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
+fix		npt all npt temp 1000 ${T} 0.1 iso 0 0 1
+fix		npt all npt temp 1000 1000 0.1 iso 0 0 1
+run		1000
+Per MPI rank memory allocation (min/avg/max) = 54.35 | 54.35 | 54.35 Mbytes
+   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
+         0   1000          -9633.1929      24.707584      24.707584      24.707584      15934.422      15754.221      15735.035      1.2410585     -1.2410585    
+       100   600.77742     -9528.0586      24.816528      24.816528      24.816528     -16706.733     -15440.638     -17748.278      1.2181933     -1.2181933    
+       200   578.84892     -9490.9798      24.812599      24.812599      24.812599     -5869.8414     -4841.5113     -6712.1711      1.2254412     -1.2254412    
+       300   694.79572     -9478.5505      24.764328      24.764328      24.764328      14631.006      13819.424      13758.131      1.2372038     -1.2372038    
+       400   803.94267     -9462.254       24.866658      24.866658      24.866658     -4649.4599     -6022.0633     -7748.7857      1.2086114     -1.2086114    
+       500   893.70618     -9441.0062      24.891744      24.891744      24.891744     -5778.5831     -8212.0502     -4180.8669      1.2001224     -1.2001224    
+       600   947.22132     -9416.7533      24.86364       24.86364       24.86364       11263.568      12949.819      11329.619      1.2115051     -1.2115051    
+       700   1040.4865     -9409.8379      24.933876      24.933876      24.933876     -6572.21       -8530.9018     -3289.7496      1.1902748     -1.1902748    
+       800   1037.9463     -9398.4839      24.935133      24.935133      24.935133     -4681.3294     -2573.8745     -7152.1217      1.1880295     -1.1880295    
+       900   1049.4497     -9411.1235      24.899756      24.899756      24.899756      3245.0554      8109.3022      5937.385       1.202401      -1.202401     
+      1000   964.21894     -9412.4498      24.926456      24.926456      24.926456     -7644.4098     -5151.7326     -8343.9454      1.1908842     -1.1908842    
+Loop time of 170.213 on 1 procs for 1000 steps with 1728 atoms
+
+Performance: 0.508 ns/day, 47.281 hours/ns, 5.875 timesteps/s, 10.152 katom-step/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 35.178     | 35.178     | 35.178     |   0.0 | 20.67
+Neigh   | 0.22537    | 0.22537    | 0.22537    |   0.0 |  0.13
+Comm    | 0.04471    | 0.04471    | 0.04471    |   0.0 |  0.03
+Output  | 0.00055646 | 0.00055646 | 0.00055646 |   0.0 |  0.00
+Modify  | 134.75     | 134.75     | 134.75     |   0.0 | 79.17
+Other   |            | 0.0133     |            |       |  0.01
+
+Nlocal:           1728 ave        1728 max        1728 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          13901 ave       13901 max       13901 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         210392 ave      210392 max      210392 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  2.23448e+06 ave 2.23448e+06 max 2.23448e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2234478
+Ave neighs/atom = 1293.1007
+Neighbor list builds = 5
+Dangerous builds = 0
+Total wall time: 0:02:52
diff --git a/examples/ctip/log.ctip b/examples/ctip/log.10Sep24.ctip.g++.4
similarity index 59%
rename from examples/ctip/log.ctip
rename to examples/ctip/log.10Sep24.ctip.g++.4
index 44db9a624e..7aa880a50b 100644
--- a/examples/ctip/log.ctip
+++ b/examples/ctip/log.10Sep24.ctip.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-185-ge2e17b1326)
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-115-g2b03a1ce17-modified)
+  using 1 OpenMP thread(s) per MPI task
 #CTIP potential for NiO
 #Contributing author: Gabriel Plummer (NASA)
 
@@ -12,10 +13,10 @@ boundary	p p p
 read_data	data.ctip
 Reading data file ...
   orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478)
-  5 by 2 by 2 MPI processor grid
+  1 by 2 by 2 MPI processor grid
   reading atoms ...
   1728 atoms
-  read_data CPU = 0.411 seconds
+  read_data CPU = 0.007 seconds
 
 #Define Charges
 group		type1 type 1
@@ -30,6 +31,7 @@ compute		q2 type2 reduce ave c_charge2
 #Define Potential
 pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
 pair_coeff	* * eam/fs NiO.eam.fs Ni O
+Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29
 pair_coeff	* * coul/ctip NiO.ctip Ni O
 fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
 
@@ -41,6 +43,25 @@ thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
 #Minimization
 fix		relax all box/relax iso 0
 minimize	1e-10 1e-10 100000 100000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
 Neighbor list info ...
   update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
@@ -64,42 +85,42 @@ Neighbor list info ...
       stencil: full/bin/3d
       bin: standard
 WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
- (../min.cpp:219)
-Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.44 | 11.08 Mbytes
+ (src/min.cpp:219)
+Per MPI rank memory allocation (min/avg/max) = 19.71 | 19.71 | 19.71 Mbytes
    Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
          0   0             -9633.183       24.719478      24.719478      24.719478     -1482.4422     -1482.4422     -1482.4422      1.2374584     -1.2374584    
-         6   0             -9633.1929      24.70758       24.70758       24.70758       0.0058029496   0.0058029495   0.0058029496   1.2410596     -1.2410596    
-Loop time of 0.141029 on 20 procs for 6 steps with 1728 atoms
+         6   0             -9633.1929      24.70758       24.70758       24.70758       0.0058029359   0.0058029361   0.0058029362   1.2410596     -1.2410596    
+Loop time of 0.401983 on 4 procs for 6 steps with 1728 atoms
 
-99.0% CPU use with 20 MPI tasks x no OpenMP threads
+99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 Minimization stats:
   Stopping criterion = energy tolerance
   Energy initial, next-to-last, final = 
-     -9633.18301863317  -9633.19294375406  -9633.19294375059
-  Force two-norm initial, final = 41.928235 0.00016400809
-  Force max component initial, final = 41.928235 0.00016396812
-  Final line search alpha, max atom move = 0.0069092778 1.1329013e-06
+     -9633.18301863957  -9633.19294375212  -9633.19294375325
+  Force two-norm initial, final = 41.928235 0.00016399002
+  Force max component initial, final = 41.928235 0.00016396774
+  Final line search alpha, max atom move = 0.0069092828 1.1328995e-06
   Iterations, force evaluations = 6 8
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.035558   | 0.041786   | 0.051032   |   3.7 | 29.63
+Pair    | 0.13767    | 0.13917    | 0.14066    |   0.3 | 34.62
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00095936 | 0.010188   | 0.0164     |   7.4 |  7.22
+Comm    | 0.0032823  | 0.004768   | 0.0062486  |   1.5 |  1.19
 Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0.087686   | 0.087716   | 0.087736   |   0.0 | 62.20
-Other   |            | 0.001339   |            |       |  0.95
+Modify  | 0.2568     | 0.25681    | 0.25682    |   0.0 | 63.89
+Other   |            | 0.001238   |            |       |  0.31
 
-Nlocal:           86.4 ave         108 max          72 min
-Histogram: 12 0 0 0 0 0 0 0 0 8
-Nghost:         5617.4 ave        5704 max        5307 min
-Histogram: 4 0 0 0 0 0 0 0 0 16
-Neighs:          10800 ave       13500 max        9000 min
-Histogram: 12 0 0 0 0 0 0 0 0 8
-FullNghs:       117158 ave      146448 max       97632 min
-Histogram: 12 0 0 0 0 0 0 0 0 8
+Nlocal:            432 ave         432 max         432 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:           8593 ave        8593 max        8593 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:          54000 ave       54000 max       54000 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:       585792 ave      585792 max      585792 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 2343168
 Ave neighs/atom = 1356
@@ -119,44 +140,45 @@ fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
 fix		npt all npt temp 1000 ${T} 0.1 iso 0 0 1
 fix		npt all npt temp 1000 1000 0.1 iso 0 0 1
 run		1000
-Per MPI rank memory allocation (min/avg/max) = 9.149 | 9.566 | 10.2 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 18.83 | 18.83 | 18.83 Mbytes
    Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
          0   1000          -9633.1929      24.70758       24.70758       24.70758       15934.845      15754.643      15735.458      1.2410596     -1.2410596    
        100   600.77735     -9528.0587      24.816528      24.816528      24.816528     -16706.896     -15440.795     -17748.438      1.2181931     -1.2181931    
        200   578.84855     -9490.9798      24.812601      24.812601      24.812601     -5870.3683     -4842.0362     -6712.6896      1.2254406     -1.2254406    
        300   694.79571     -9478.5506      24.764327      24.764327      24.764327      14631.481      13819.893      13758.612      1.2372043     -1.2372043    
-       400   803.94245     -9462.254       24.866657      24.866657      24.866657     -4649.2497     -6021.9034     -7748.6267      1.2086116     -1.2086116    
+       400   803.94245     -9462.254       24.866657      24.866657      24.866657     -4649.2498     -6021.9034     -7748.6268      1.2086116     -1.2086116    
        500   893.70588     -9441.0062      24.891745      24.891745      24.891745     -5778.8391     -8212.3527     -4181.1625      1.2001221     -1.2001221    
        600   947.22119     -9416.7533      24.863639      24.863639      24.863639      11263.656      12950.02       11329.777      1.2115052     -1.2115052    
-       700   1040.4867     -9409.838       24.933876      24.933876      24.933876     -6572.1906     -8531.0436     -3289.5795      1.1902748     -1.1902748    
-       800   1037.9461     -9398.4839      24.935134      24.935134      24.935134     -4681.5289     -2573.9057     -7152.37        1.1880294     -1.1880294    
-       900   1049.4492     -9411.1233      24.899755      24.899755      24.899755      3245.1762      8109.7345      5937.7248      1.2024012     -1.2024012    
-      1000   964.21897     -9412.4497      24.926456      24.926456      24.926456     -7644.82       -5151.3661     -8344.385       1.1908843     -1.1908843    
-Loop time of 22.2998 on 20 procs for 1000 steps with 1728 atoms
+       700   1040.4867     -9409.838       24.933876      24.933876      24.933876     -6572.1906     -8531.0436     -3289.5796      1.1902748     -1.1902748    
+       800   1037.9461     -9398.4839      24.935134      24.935134      24.935134     -4681.529      -2573.9058     -7152.3701      1.1880294     -1.1880294    
+       900   1049.4492     -9411.1233      24.899755      24.899755      24.899755      3245.1763      8109.7341      5937.7247      1.2024012     -1.2024012    
+      1000   964.21897     -9412.4497      24.926456      24.926456      24.926456     -7644.8199     -5151.3658     -8344.3846      1.1908843     -1.1908843    
+Loop time of 69.128 on 4 procs for 1000 steps with 1728 atoms
 
-Performance: 3.874 ns/day, 6.194 hours/ns, 44.843 timesteps/s, 77.489 katom-step/s
-99.7% CPU use with 20 MPI tasks x no OpenMP threads
+Performance: 1.250 ns/day, 19.202 hours/ns, 14.466 timesteps/s, 24.997 katom-step/s
+99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.0411     | 4.7454     | 5.7909     |  34.0 | 21.28
-Neigh   | 0.014489   | 0.017484   | 0.022231   |   1.9 |  0.08
-Comm    | 0.1939     | 1.2368     | 1.9393     |  66.5 |  5.55
-Output  | 0.00054344 | 0.00056061 | 0.00086343 |   0.0 |  0.00
-Modify  | 16.272     | 16.28      | 16.286     |   0.1 | 73.01
-Other   |            | 0.01926    |            |       |  0.09
+Pair    | 14.249     | 14.363     | 14.46      |   2.5 | 20.78
+Neigh   | 0.087801   | 0.088947   | 0.08999    |   0.3 |  0.13
+Comm    | 0.40947    | 0.50585    | 0.62043    |  13.5 |  0.73
+Output  | 0.00041542 | 0.00043801 | 0.00050525 |   0.0 |  0.00
+Modify  | 54.157     | 54.158     | 54.159     |   0.0 | 78.34
+Other   |            | 0.01134    |            |       |  0.02
 
-Nlocal:           86.4 ave         113 max          67 min
-Histogram: 4 3 1 3 0 3 1 1 3 1
-Nghost:        5641.65 ave        5713 max        5446 min
-Histogram: 4 0 0 0 0 0 0 1 7 8
-Neighs:        10519.6 ave       13753 max        8190 min
-Histogram: 4 3 0 4 0 3 1 1 3 1
-FullNghs:       111724 ave      146057 max       86634 min
-Histogram: 4 3 1 3 0 3 1 1 3 1
+Nlocal:            432 ave         446 max         421 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Nghost:         8594.5 ave        8608 max        8579 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:          52598 ave       54464 max       51211 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+FullNghs:       558619 ave      576963 max      544131 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
 
 Total # of neighbors = 2234476
 Ave neighs/atom = 1293.0995
 Neighbor list builds = 5
 Dangerous builds = 0
+Total wall time: 0:01:09
diff --git a/potentials/NiO.ctip b/potentials/NiO.ctip
new file mode 100644
index 0000000000..ea6d12d9a1
--- /dev/null
+++ b/potentials/NiO.ctip
@@ -0,0 +1,4 @@
+# CTIP potential parameters for Ni-O
+#     X (eV)       J (eV)       gamma (1/ang)       zeta (1/ang)       Z (e)       qmin       qmax       omega
+Ni  -5.840000    14.157390     0.549290            0.000000           0.000000    0.000000   2.000000    100.000
+O    0.000000    15.655862     1.428571            0.000000           0.000000   -2.000000   0.000000    100.000
diff --git a/potentials/NiO.eam.fs b/potentials/NiO.eam.fs
new file mode 100644
index 0000000000..a084dd89ac
--- /dev/null
+++ b/potentials/NiO.eam.fs
@@ -0,0 +1,18007 @@
+DATE: 2024-04-29 UNITS: metal CONTRIBUTOR: Gabriel Plummer CITATION: M.I. Mendelev, unpublished
+NiO EAM potential for use with coul/ctip and qeq/ctip
+The potential was taken from v5_10_NiO_T=0 (in C:\SIMULATION.MD\NiO\BGB\v5)
+2  Ni  O  
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+-5.95302153168849E-0006  -5.65171295055389E-0006  -5.36173216745623E-0006  -5.08280866262895E-0006  -4.81467429118855E-0006  
+-4.55706331570193E-0006  -4.30971243889328E-0006  -4.07236083649430E-0006  -3.84475019022833E-0006  -3.62662472094218E-0006  
+-3.41773122186976E-0006  -3.21781909204354E-0006  -3.02664036984504E-0006  -2.84394976669434E-0006  -2.66950470088558E-0006  
+-2.50306533155992E-0006  -2.34439459282625E-0006  -2.19325822801840E-0006  -2.04942482410029E-0006  -1.91266584621306E-0006  
+-1.78275567236391E-0006  -1.65947162826210E-0006  -1.54259402229582E-0006  -1.43190618065749E-0006  -1.32719448260959E-0006  
+-1.22824839589923E-0006  -1.13486051231716E-0006  -1.04682658340150E-0006  -9.63945556289680E-0007  -8.86019609714866E-0007  
+-8.12854190150425E-0007  -7.44258048101935E-0007  -6.80043274544518E-0007  -6.20025337510592E-0007  -5.64023118823576E-0007  
+-5.11858950981593E-0007  -4.63358654188590E-0007  -4.18351573535312E-0007  -3.76670616329875E-0007  -3.38152289576738E-0007  
+-3.02636737607313E-0007  -2.69967779859621E-0007  -2.39992948809546E-0007  -2.12563528052317E-0007  -1.87534590535762E-0007  
+-1.64765036945311E-0007  -1.44117634240240E-0007  -1.25459054343093E-0007  -1.08659912981006E-0007  -9.35948086804605E-0008  
+-8.01423619148844E-0008  -6.81852544061900E-0008  -5.76102685799870E-0008  -4.83083271750730E-0008  -4.01745330076295E-0008  
+-3.31082088900869E-0008  -2.70129377054748E-0008  -2.17966026369962E-0008  -1.73714275538244E-0008  -1.36540175528632E-0008  
+-1.05653996571230E-0008  -8.03106367100235E-0009  -5.98100319269061E-0009  -4.34975678418035E-0009  -3.07644929905615E-0009  
+-2.10483336853931E-0009  -1.38333104602933E-0009  -8.65075610492376E-0010  -5.07953529054913E-0010  -2.74646579101873E-0010  
+-1.32674130240594E-0010  -5.44355864411942E-0011  -1.72529887058833E-0011  -3.41377859003418E-0012  -2.13722913866950E-0013  
diff --git a/potentials/README b/potentials/README
index e6b5ef1bbe..6c22efc196 100644
--- a/potentials/README
+++ b/potentials/README
@@ -90,6 +90,7 @@ cdeam         concentration-dependent EAM
 cgdna         potential files for styles in the CG-DNA package
 comb          COMB potential
 comb3         COMB3 potential
+ctip          Coulombic portion of CTIP potential
 eam           embedded atom method (EAM) single element, DYNAMO funcfl format
 eam.alloy     EAM multi-element alloy, DYNAMO setfl format
 eam.fs        Finnis-Sinclair EAM format (single element or alloy)

From 2b1bef39e4fe7811cde15707bb5455954a59e07d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 21:15:37 -0400
Subject: [PATCH 078/336] bring back changes from develop that were wiped out

---
 src/QEQ/fix_qeq.cpp | 13 +++++--------
 1 file changed, 5 insertions(+), 8 deletions(-)

diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index de1458df99..cb785432da 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -60,7 +60,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   b_t(nullptr), p(nullptr), q(nullptr), r(nullptr), d(nullptr),
   qf(nullptr), q1(nullptr), q2(nullptr), qv(nullptr)
 {
-  if (narg < 8) error->all(FLERR,"Illegal fix qeq command");
+  if (narg < 8) utils::missing_cmd_args(FLERR, "fix " + std::string(style), error);
 
   scalar_flag = 1;
   extscalar = 0;
@@ -76,6 +76,9 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   if ((nevery <= 0) || (cutoff <= 0.0) || (tolerance <= 0.0) || (maxiter <= 0))
     error->all(FLERR,"Illegal fix qeq command");
 
+  // must have charges
+  if (!atom->q_flag) error->all(FLERR, "Fix {} requires atom attribute q", style);
+
   alpha = 0.20;
   swa = 0.0;
   swb = cutoff;
@@ -146,7 +149,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
 FixQEq::~FixQEq()
 {
   // unregister callbacks to this fix from Atom class
-  atom->delete_callback(id,Atom::GROW);
+  if (modify->get_fix_by_id(id)) atom->delete_callback(id,Atom::GROW);
 
   memory->destroy(s_hist);
   memory->destroy(t_hist);
@@ -347,12 +350,6 @@ void FixQEq::setup_pre_force(int vflag)
   if (force->newton_pair == 0)
     error->all(FLERR,"QEQ with 'newton pair off' not supported");
 
-  if (force->pair) {
-    if (force->pair->suffix_flag & (Suffix::INTEL|Suffix::GPU))
-      error->all(FLERR,"QEQ is not compatiple with suffix version "
-                 "of pair style");
-  }
-
   deallocate_storage();
   allocate_storage();
 

From a15c51a8c439e6d8b0f2e4fb8659441ec42c016e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 21:16:12 -0400
Subject: [PATCH 079/336] make reading of QEq parameters compatible with all
 QEq styles

---
 src/QEQ/fix_qeq.cpp | 26 ++++++++++++++++----------
 1 file changed, 16 insertions(+), 10 deletions(-)

diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index cb785432da..40ac78772b 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -792,8 +792,13 @@ void FixQEq::read_file(char *file)
         auto values = reader.next_values(0);
 
         if (values.count() == 0) continue;
-        if (values.count() < 9)
-          throw qeq_parser_error("Invalid qeq parameter file");
+        if (ctip_flag) {
+          if (values.count() < 9)
+            throw qeq_parser_error(fmt::format("Invalid qeq parameter file for {}", style));
+        } else {
+          if (values.count() < 6)
+            throw qeq_parser_error(fmt::format("Invalid qeq parameter file for {}", style));
+        }
 
         auto word = values.next_string();
         utils::bounds(FLERR,word,1,ntypes,nlo,nhi,nullptr);
@@ -810,12 +815,14 @@ void FixQEq::read_file(char *file)
         for (int n=nlo; n <= nhi; ++n) zeta[n] = val;
         val = values.next_double();
         for (int n=nlo; n <= nhi; ++n) zcore[n] = val;
-        val = values.next_double();
-        for (int n=nlo; n <= nhi; ++n) qmin[n] = val;
-        val = values.next_double();
-	for (int n=nlo; n <= nhi; ++n) qmax[n] = val;
-	val = values.next_double();
-	for (int n=nlo; n <= nhi; ++n) omega[n] = val;
+        if (ctip_flag) {
+          val = values.next_double();
+          for (int n=nlo; n <= nhi; ++n) qmin[n] = val;
+          val = values.next_double();
+          for (int n=nlo; n <= nhi; ++n) qmax[n] = val;
+          val = values.next_double();
+          for (int n=nlo; n <= nhi; ++n) omega[n] = val;
+        }
         for (int n=nlo; n <= nhi; ++n) setflag[n] = 1;
       }
     } catch (EOFException &) {
@@ -826,8 +833,7 @@ void FixQEq::read_file(char *file)
 
     for (int n=1; n <= ntypes; ++n)
       if (setflag[n] == 0)
-        error->one(FLERR,fmt::format("Parameters for atom type {} missing in "
-                                     "qeq parameter file", n));
+        error->one(FLERR, "Parameters for atom type {} missing in qeq parameter file", n);
     delete[] setflag;
   }
 

From 0ac23fddd360b7dfa765fb8585d103d6df2d4ba3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 21:22:56 -0400
Subject: [PATCH 080/336] avoid variable length arrays

---
 src/QEQ/fix_qeq_ctip.cpp | 54 ++++++++++++++++++++++++++++++----------
 src/QEQ/fix_qeq_ctip.h   |  5 +++-
 2 files changed, 45 insertions(+), 14 deletions(-)

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 8a4d41bfc6..0a3a06b7f2 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -42,7 +42,9 @@ using namespace FixConst;
 /* ---------------------------------------------------------------------- */
 
 FixQEqCTIP::FixQEqCTIP(LAMMPS *lmp, int narg, char **arg) :
-  FixQEq(lmp, narg, arg) {
+    FixQEq(lmp, narg, arg), reff(nullptr), reffsq(nullptr), reff4(nullptr), reff7(nullptr),
+    s2d_self(nullptr)
+{
 
   cdamp = 0.30;
   maxrepeat = 10;
@@ -66,7 +68,16 @@ FixQEqCTIP::FixQEqCTIP(LAMMPS *lmp, int narg, char **arg) :
       error->all(FLERR, "Unknown fix qeq/ctip keyword: {}", arg[iarg]);
   }
 
-  if (ctip_flag) extract_ctip();
+  extract_ctip();
+}
+
+FixQEqCTIP::~FixQEqCTIP()
+{
+  delete[] reff;
+  delete[] reffsq;
+  delete[] reff4;
+  delete[] reff7;
+  delete[] s2d_self;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -79,6 +90,34 @@ void FixQEqCTIP::init()
 
   int ntypes = atom->ntypes;
   memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding");
+
+  delete[] reff;
+  delete[] reffsq;
+  delete[] reff4;
+  delete[] reff7;
+  delete[] s2d_self;
+
+  reff = new double[ntypes];
+  reffsq = new double[ntypes];
+  reff4 = new double[ntypes];
+  reff7 = new double[ntypes];
+  s2d_self = new double[ntypes];
+
+  double r = cutoff;
+  double rsq = r*r;
+  double r6 = rsq*rsq*rsq;
+
+  double erfcd_cut = exp(-cdamp * cdamp * rsq);
+  double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
+  double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
+
+  for (int elt1 = 0; elt1 < ntypes; elt1++) {
+    reff[elt1] = std::cbrt(rsq*r + 1.0/(gamma[elt1+1]*gamma[elt1+1]*gamma[elt1+1]));
+    reffsq[elt1] = reff[elt1]*reff[elt1];
+    reff4[elt1] = reffsq[elt1]*reffsq[elt1];
+    reff7[elt1] = reff4[elt1]*reffsq[elt1]*reff[elt1];
+    s2d_self[elt1] = 2.0*force->qqr2e*(1.5*erfcc_cut + 2.0*cdamp/MY_PIS*erfcd_cut + cdamp*cdamp*cdamp/MY_PIS*rsq*erfcd_cut + 0.5/reff[elt1] - 1.5/r + r6/reff7[elt1] + cdamp/MY_PIS);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -152,17 +191,6 @@ void FixQEqCTIP::init_matvec()
   double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
   double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
 
-  int elt1;
-  double reff[atom->ntypes], reffsq[atom->ntypes], reff4[atom->ntypes], reff7[atom->ntypes], s2d_self[atom->ntypes];
-
-  for (elt1 = 0; elt1 < atom->ntypes; elt1++) {
-    reff[elt1] = cbrt(rsq*r + 1/(gamma[elt1+1]*gamma[elt1+1]*gamma[elt1+1]));
-    reffsq[elt1] = reff[elt1]*reff[elt1];
-    reff4[elt1] = reffsq[elt1]*reffsq[elt1];
-    reff7[elt1] = reff4[elt1]*reffsq[elt1]*reff[elt1];
-    s2d_self[elt1] = 2.0*force->qqr2e*(1.5*erfcc_cut + 2.0*cdamp/MY_PIS*erfcd_cut + cdamp*cdamp*cdamp/MY_PIS*rsq*erfcd_cut + 0.5/reff[elt1] - 1.5/r + r6/reff7[elt1] + cdamp/MY_PIS);
-  }
-
   inum = list->inum;
   ilist = list->ilist;
 
diff --git a/src/QEQ/fix_qeq_ctip.h b/src/QEQ/fix_qeq_ctip.h
index 5defa0f0e8..658b511142 100644
--- a/src/QEQ/fix_qeq_ctip.h
+++ b/src/QEQ/fix_qeq_ctip.h
@@ -27,16 +27,19 @@ namespace LAMMPS_NS {
 class FixQEqCTIP : public FixQEq {
  public:
   FixQEqCTIP(class LAMMPS *, int, char **);
+  ~FixQEqCTIP() override;
 
   void init() override;
   void pre_force(int) override;
 
- private:
+ protected:
   void init_matvec();
   void sparse_matvec(sparse_matrix *, double *, double *) override;
   void compute_H();
   void extract_ctip();
   int calculate_check_Q();
+  double *reff, *reffsq, *reff4, *reff7, *s2d_self;
+  double cdamp;
   int nout;
 };
 }    // namespace LAMMPS_NS

From 6b2dc5d3e8c3276000516742091943e19156f920 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 21:23:20 -0400
Subject: [PATCH 081/336] make consistent

---
 src/QEQ/fix_qeq.cpp      | 2 +-
 src/QEQ/fix_qeq.h        | 9 ---------
 src/QEQ/fix_qeq_ctip.h   | 1 +
 src/QEQ/fix_qeq_slater.h | 3 ++-
 4 files changed, 4 insertions(+), 11 deletions(-)

diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 40ac78772b..31fbf4a053 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -77,9 +77,9 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Illegal fix qeq command");
 
   // must have charges
+
   if (!atom->q_flag) error->all(FLERR, "Fix {} requires atom attribute q", style);
 
-  alpha = 0.20;
   swa = 0.0;
   swb = cutoff;
 
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index bd52a840e6..5d0e05c7c5 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -96,15 +96,6 @@ class FixQEq : public Fix {
   double *b_s, *b_t;
   double *p, *q, *r, *d;
 
-  // streitz-mintmire
-
-  double alpha;
-
-  // ctip
-
-  double cdamp;
-  int maxrepeat;
-
   // damped dynamics
 
   double *qf, *q1, *q2, qdamp, qstep;
diff --git a/src/QEQ/fix_qeq_ctip.h b/src/QEQ/fix_qeq_ctip.h
index 658b511142..4e2af746cf 100644
--- a/src/QEQ/fix_qeq_ctip.h
+++ b/src/QEQ/fix_qeq_ctip.h
@@ -40,6 +40,7 @@ class FixQEqCTIP : public FixQEq {
   int calculate_check_Q();
   double *reff, *reffsq, *reff4, *reff7, *s2d_self;
   double cdamp;
+  int maxrepeat;
   int nout;
 };
 }    // namespace LAMMPS_NS
diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h
index 1f8127db24..69b31c8066 100644
--- a/src/QEQ/fix_qeq_slater.h
+++ b/src/QEQ/fix_qeq_slater.h
@@ -31,7 +31,7 @@ class FixQEqSlater : public FixQEq {
   void init() override;
   void pre_force(int) override;
 
- private:
+ protected:
   void init_matvec();
   void sparse_matvec(sparse_matrix *, double *, double *) override;
   void compute_H();
@@ -40,6 +40,7 @@ class FixQEqSlater : public FixQEq {
   void extract_streitz();
 
   class PairCoulStreitz *streitz;
+  double alpha;
 };
 }    // namespace LAMMPS_NS
 #endif

From 89f314fec2728a9fc98f882893dacede494a6592 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 21:31:14 -0400
Subject: [PATCH 082/336] Pair::single() is not supported

---
 src/EXTRA-PAIR/pair_coul_ctip.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/EXTRA-PAIR/pair_coul_ctip.cpp b/src/EXTRA-PAIR/pair_coul_ctip.cpp
index 1b2dca9c22..b22fbce0f3 100644
--- a/src/EXTRA-PAIR/pair_coul_ctip.cpp
+++ b/src/EXTRA-PAIR/pair_coul_ctip.cpp
@@ -45,6 +45,7 @@ PairCoulCTIP::PairCoulCTIP(LAMMPS *lmp) :
     e_shift(nullptr), self_factor(nullptr), qeq_x(nullptr), qeq_j(nullptr), qeq_g(nullptr),
     qeq_z(nullptr), qeq_c(nullptr), qeq_q1(nullptr), qeq_q2(nullptr), qeq_w(nullptr)
 {
+  single_enable = 0;
 }
 
 /* ---------------------------------------------------------------------- */

From 55fc12a5d17a10e04970ecf0c2c8b043abf4ede0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 21:31:27 -0400
Subject: [PATCH 083/336] add force style test

---
 .../tests/mol-pair-coul_ctip.yaml             | 92 +++++++++++++++++++
 1 file changed, 92 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-coul_ctip.yaml

diff --git a/unittest/force-styles/tests/mol-pair-coul_ctip.yaml b/unittest/force-styles/tests/mol-pair-coul_ctip.yaml
new file mode 100644
index 0000000000..6bcd4882ab
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_ctip.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 29 Aug 2024
+tags: generated
+date_generated: Tue Sep 10 21:29:25 2024
+epsilon: 5e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  pair coul/ctip
+pre_commands: ! |
+  variable units index metal
+  variable newton_pair delete
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
+post_commands: ! |
+  timestep 0.001
+  pair_modify mix arithmetic
+  velocity all scale 10.0
+input_file: in.fourmol
+pair_style: coul/ctip 0.3 8.0
+pair_coeff: ! |
+  * * NiO.ctip Ni O Ni O O
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 268.83312357946403
+init_stress: ! |2-
+   6.3490063021156979e+00  3.7408695241730894e+00  7.0361156620229268e+00  2.0792271323016851e+00  1.5573754855973017e+00  2.7470162844995999e-01
+init_forces: ! |2
+    1 -6.6766498869476165e-01 -5.5042307531553758e-01  9.7032502239632901e-01
+    2  7.7521977879752624e-01  5.0872136823803349e-01 -9.8588006812149209e-01
+    3  7.0494670150651594e-03  6.7222063121221878e-02  2.9642961180318752e-02
+    4 -2.1429412404391085e-02 -2.0950579072655018e-02 -3.3568909100718497e-02
+    5 -3.7363529861740602e-02 -2.4923337785193594e-02  1.1516900374344946e-02
+    6 -1.0946612479959126e+00  8.9700509334645628e-01  4.9320185843336117e-01
+    7  1.1854416475916033e-01 -2.6576678610813409e-01 -1.0899734140877935e+00
+    8  6.4955585415778372e-01 -7.6274120860081573e-01 -6.3166430197088130e-01
+    9  3.3316295347683439e-01  8.0330773793723831e-02  1.3555612385253035e+00
+   10  1.1467966540573368e-01 -2.8828389443679403e-01  3.8986752595171752e-02
+   11 -2.4384183205874675e-02  3.3909937515907505e-02  1.8524465479279953e-02
+   12 -1.9578368735092340e-02 -6.4486478848736154e-04  1.4237271164103524e-01
+   13  1.4680378874991862e-01 -6.6502911869983319e-02 -6.2810542877883603e-03
+   14 -1.0152770779985132e-01  2.4657561691070650e-02 -1.6160131249611986e-01
+   15  2.0317060148768745e-02  1.5135710002923145e-01  8.7520151900347225e-03
+   16  4.0894956691719275e-01 -3.8805473224896847e-01 -1.1465067428171507e+00
+   17 -5.6419218424954654e-01  5.9312634326499702e-01  9.1123225799149365e-01
+   18 -1.0353302404272195e-01 -3.0606707755299051e-01  1.4428249631391288e+00
+   19 -7.4737534024659158e-01 -5.4784645392478748e-01 -8.3742536745705298e-01
+   20  8.2767150614670815e-01  8.5638074072256409e-01 -5.2830130487714022e-01
+   21 -4.2535085192871286e-01 -4.2523240078604435e-01  1.4034119287909781e+00
+   22 -7.0318546735293863e-01 -1.9656967920669050e-01 -1.0670964282227489e+00
+   23  1.1119704560782739e+00  6.3955433504897763e-01 -3.1639917324870870e-01
+   24  2.9868496682933654e-01 -1.2313751450902117e+00  7.0609939414552292e-01
+   25 -1.0090099351955220e+00  1.1559130801748081e-01 -8.2798310388092733e-01
+   26  6.9019280914785663e-01  1.1080935733374833e+00  1.0138627381567281e-01
+   27  1.9301178235023941e-01 -1.3471486311081766e+00  4.8386252002863672e-01
+   28 -1.0539921061236890e+00  4.0997619288717529e-01 -7.0289214632426211e-01
+   29  8.7743452785694820e-01  9.3660438688114711e-01  2.1787206316617308e-01
+run_vdwl: 0
+run_coul: 268.4476086884773
+run_stress: ! |2-
+   5.9299248883876601e+00  3.4781130547249339e+00  6.5801272741781647e+00  1.8619728227105692e+00  1.4659099790426291e+00  3.5924356392720608e-01
+run_forces: ! |2
+    1 -6.0427571725450790e-01 -4.9892889777278226e-01  8.8545319536786815e-01
+    2  7.1312454132801029e-01  4.5923931150828301e-01 -9.0158273806646261e-01
+    3  6.5930657976885961e-03  6.8086911518340634e-02  3.0298419004164478e-02
+    4 -2.0005152917110077e-02 -2.0495734577847459e-02 -3.3168698480578490e-02
+    5 -3.6989504598576979e-02 -2.4815949113475184e-02  1.0615514262009192e-02
+    6 -1.0766475299916556e+00  8.8359720904052264e-01  4.7219323578273070e-01
+    7  1.2279399227984265e-01 -2.6624889781330596e-01 -1.0434209735871274e+00
+    8  6.5311135505192497e-01 -7.1476474929937395e-01 -5.5684953652533686e-01
+    9  3.1104308514004397e-01  3.7965971349324459e-02  1.2513806890774151e+00
+   10  1.1744727580125273e-01 -2.9036328040419229e-01  3.9026787957685875e-02
+   11 -2.4486616434667621e-02  3.4101196287017937e-02  1.7731496391806937e-02
+   12 -1.8112753214851833e-02 -1.5329987398169501e-03  1.3724246989467195e-01
+   13  1.4421485545442478e-01 -6.4023023867411502e-02 -6.4830241578088810e-03
+   14 -1.0093704405052448e-01  2.3626240487656585e-02 -1.5594488783666602e-01
+   15  1.8113350861168019e-02  1.5003134533333243e-01  9.0410683517616990e-03
+   16  3.9564305615954043e-01 -3.8326160090034744e-01 -1.1107744422444059e+00
+   17 -5.5350195813896730e-01  5.9523443686042754e-01  8.7501993236997910e-01
+   18 -3.5281227598702475e-02 -1.9465990896490087e-01  1.2667234231080493e+00
+   19 -6.8038617394630396e-01 -5.1379378261297537e-01 -7.5333352330996883e-01
+   20  6.8989560916162340e-01  7.1158296007868249e-01 -4.3113760667659928e-01
+   21 -3.8916912422204580e-01 -3.6027897454313712e-01  1.2562100641596712e+00
+   22 -6.3524203874677565e-01 -1.8438227441572771e-01 -9.5303869389459417e-01
+   23  1.0072567206938428e+00  5.6287061853542042e-01 -2.8243135805657577e-01
+   24  2.9449971576480227e-01 -1.1247166291512272e+00  6.5352065873792231e-01
+   25 -9.4482316277239342e-01  9.9894478313402951e-02 -7.7751414482791736e-01
+   26  6.2907073683814840e-01  1.0167291975732295e+00  1.0258032074544736e-01
+   27  1.7910891405692830e-01 -1.2099165608953455e+00  4.2142835781775040e-01
+   28 -9.4665562310478557e-01  3.6784596735523806e-01 -6.2528460074895109e-01
+   29  7.8459735260262686e-01  8.4137741883098838e-01  2.0249859538405895e-01
+...

From 88ceae303f75ed01021923272c0eb8c98d060717 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 21:41:20 -0400
Subject: [PATCH 084/336] documentation integration and version tags

---
 doc/src/Commands_fix.rst  |  1 +
 doc/src/Commands_pair.rst |  1 +
 doc/src/fix.rst           |  1 +
 doc/src/fix_qeq.rst       | 50 ++++++++++++++++++++++++---------------
 doc/src/pair_coul.rst     |  2 ++
 doc/src/pair_style.rst    |  1 +
 6 files changed, 37 insertions(+), 19 deletions(-)

diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst
index d9febcc289..232a209613 100644
--- a/doc/src/Commands_fix.rst
+++ b/doc/src/Commands_fix.rst
@@ -178,6 +178,7 @@ OPT.
    * :doc:`python/move <fix_python_move>`
    * :doc:`qbmsst <fix_qbmsst>`
    * :doc:`qeq/comb (o) <fix_qeq_comb>`
+   * :doc:`qeq/ctip <fix_qeq>`
    * :doc:`qeq/dynamic <fix_qeq>`
    * :doc:`qeq/fire <fix_qeq>`
    * :doc:`qeq/point <fix_qeq>`
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index dfed8f7485..a55c9568e3 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -59,6 +59,7 @@ OPT.
    * :doc:`comb (o) <pair_comb>`
    * :doc:`comb3 <pair_comb>`
    * :doc:`cosine/squared <pair_cosine_squared>`
+   * :doc:`coul/ctip <pair_coul>`
    * :doc:`coul/cut (gko) <pair_coul>`
    * :doc:`coul/cut/dielectric <pair_dielectric>`
    * :doc:`coul/cut/global (o) <pair_coul>`
diff --git a/doc/src/fix.rst b/doc/src/fix.rst
index 4919c226fd..ee52be224e 100644
--- a/doc/src/fix.rst
+++ b/doc/src/fix.rst
@@ -357,6 +357,7 @@ accelerated styles exist.
 * :doc:`python/move <fix_python_move>` - move particles using a Python function during a simulation run
 * :doc:`qbmsst <fix_qbmsst>` - quantum bath multi-scale shock technique time integrator
 * :doc:`qeq/comb <fix_qeq_comb>` - charge equilibration for COMB potential
+* :doc:`qeq/ctip <fix_qeq>` - charge equilibration for CTIP potential
 * :doc:`qeq/dynamic <fix_qeq>` - charge equilibration via dynamic method
 * :doc:`qeq/fire <fix_qeq>` - charge equilibration via FIRE minimizer
 * :doc:`qeq/point <fix_qeq>` - charge equilibration via point method
diff --git a/doc/src/fix_qeq.rst b/doc/src/fix_qeq.rst
index 9756c7c0d4..fd317666d0 100644
--- a/doc/src/fix_qeq.rst
+++ b/doc/src/fix_qeq.rst
@@ -15,7 +15,7 @@ fix qeq/slater command
 ======================
 
 fix qeq/ctip command
-======================
+====================
 
 fix qeq/dynamic command
 =======================
@@ -110,7 +110,16 @@ equalizes the derivative of energy with respect to charge of all the
 atoms) by adjusting the partial charge on individual atoms based on
 interactions with their neighbors within *cutoff*\ .  It requires a few
 parameters in the appropriate units for each atom type which are read
-from a file specified by *qfile*\ .  The file has the following format
+from a file specified by *qfile*\ .  The file has the following format:
+
+.. parsed-literal::
+
+   1 chi eta gamma zeta qcore
+   2 chi eta gamma zeta qcore
+   ...
+   Ntype chi eta gamma zeta qcore
+
+except for fix style *qeq/ctip* where the format is:
 
 .. parsed-literal::
 
@@ -122,11 +131,11 @@ from a file specified by *qfile*\ .  The file has the following format
 There have to be parameters given for every atom type. Wildcard entries
 are possible using the same type range syntax as for "coeff" commands
 (i.e., n\*m, n\*, \*m, \*). Later entries will overwrite previous ones.
-Empty lines or any text following the pound sign (#) are ignored.
-Each line starts with the atom type followed by eight parameters.
-Only a subset of the parameters is used by each QEq style as described
-below, thus the others can be set to 0.0 if desired, but all eight
-entries per line are required.
+Empty lines or any text following the pound sign (#) are ignored.  Each
+line starts with the atom type followed by eight parameters.  Only a
+subset of the parameters is used by each QEq style as described below,
+thus the others can be set to 0.0 if desired, but all eight entries per
+line are required.
 
 * *chi* = electronegativity in energy units
 * *eta* = self-Coulomb potential in energy units
@@ -181,18 +190,21 @@ on atoms via the matrix inversion method.  A tolerance of 1.0e-6 is
 usually a good number.  Keyword *alpha* can be used to change the Slater
 type orbital exponent.
 
-The *qeq/ctip* style describes partial charges on atoms in the same way as
-style *qeq/shielded* but also enables the definition of charge bounds. Only
-the *chi*, *eta*, *gamma*, *qmin*, *qmax*, and *omega* parameters from the
-*qfile* file are used. When using the string *coul/ctip* as filename, these
-parameters are extracted directly from an active *coul/ctip* pair style.
-This style solves partial charges on atoms via the matrix inversion method.
-Keyword *cdamp* can be used to change the damping parameter used to calculate
-Coulomb interactions. Keyword *maxrepeat* can be used to adjust the number of
-equilibration cycles allowed to ensure no atoms have crossed the charge bounds.
-A value of 10 is usually a good choice. A tolerance between 1.0e-6 and 1.0e-8
-is usually a good choice but should be checked in conjunction with the timestep
-for adequate energy conservation during dynamic runs.
+.. versionadded:: TBD
+
+The *qeq/ctip* style describes partial charges on atoms in the same way
+as style *qeq/shielded* but also enables the definition of charge
+bounds.  Only the *chi*, *eta*, *gamma*, *qmin*, *qmax*, and *omega*
+parameters from the *qfile* file are used.  When using the string
+*coul/ctip* as filename, these parameters are extracted directly from an
+active *coul/ctip* pair style.  This style solves partial charges on
+atoms via the matrix inversion method.  Keyword *cdamp* can be used to
+change the damping parameter used to calculate Coulomb interactions.
+Keyword *maxrepeat* can be used to adjust the number of equilibration
+cycles allowed to ensure no atoms have crossed the charge bounds.  A
+value of 10 is usually a good choice.  A tolerance between 1.0e-6 and
+1.0e-8 is usually a good choice but should be checked in conjunction
+with the timestep for adequate energy conservation during dynamic runs.
 
 The *qeq/dynamic* style describes partial charges on atoms as point
 charges that interact through 1/r, but the extended Lagrangian method is
diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst
index 9771d13127..784bd89240 100644
--- a/doc/src/pair_coul.rst
+++ b/doc/src/pair_coul.rst
@@ -288,6 +288,8 @@ Streitz-Mintmire parameterization for the material being modeled.
 
 ----------
 
+.. versionadded:: TBD
+
 Style *coul/ctip* computes the Coulomb interations as described in
 :ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
 style *coul/dsf* but is further extended to the second derivative of
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index 51350c86a4..fc2ed2b9a9 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -151,6 +151,7 @@ accelerated styles exist.
 * :doc:`comb <pair_comb>` - charge-optimized many-body (COMB) potential
 * :doc:`comb3 <pair_comb>` - charge-optimized many-body (COMB3) potential
 * :doc:`cosine/squared <pair_cosine_squared>` - Cooke-Kremer-Deserno membrane model potential
+* :doc:`coul/ctip <pair_coul>` - Charge Transfer Interatomic (Coulomb) Potential
 * :doc:`coul/cut <pair_coul>` - cutoff Coulomb potential
 * :doc:`coul/cut/dielectric <pair_dielectric>` -
 * :doc:`coul/cut/global <pair_coul>` - cutoff Coulomb potential

From ac5d2d560db0108f1386b9cf63f7334066f5fa8f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 21:49:21 -0400
Subject: [PATCH 085/336] remove redundant code

---
 src/QEQ/fix_qeq_ctip.cpp                      | 19 -------------------
 .../tests/mol-pair-coul_ctip.yaml             |  2 +-
 2 files changed, 1 insertion(+), 20 deletions(-)

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 0a3a06b7f2..56b06dbc81 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -315,25 +315,6 @@ void FixQEqCTIP::sparse_matvec(sparse_matrix *A, double *x, double *b)
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
 
-  double r = cutoff;
-  double rsq = r*r;
-  double r6 = rsq*rsq*rsq;
-
-  double erfcd_cut = exp(-cdamp * cdamp * rsq);
-  double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
-  double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
-
-  int elt1;
-  double reff[atom->ntypes], reffsq[atom->ntypes], reff4[atom->ntypes], reff7[atom->ntypes], s2d_self[atom->ntypes];
-
-  for (elt1 = 0; elt1 < atom->ntypes; elt1++) {
-    reff[elt1] = cbrt(rsq*r + 1/(gamma[elt1+1]*gamma[elt1+1]*gamma[elt1+1]));
-    reffsq[elt1] = reff[elt1]*reff[elt1];
-    reff4[elt1] = reffsq[elt1]*reffsq[elt1];
-    reff7[elt1] = reff4[elt1]*reffsq[elt1]*reff[elt1];
-    s2d_self[elt1] = 2.0*force->qqr2e*(1.5*erfcc_cut + 2.0*cdamp/MY_PIS*erfcd_cut + cdamp*cdamp*cdamp/MY_PIS*rsq*erfcd_cut + 0.5/reff[elt1] - 1.5/r + r6/reff7[elt1] + cdamp/MY_PIS);
-  }
-
   for (i = 0; i < nlocal; ++i) {
     if (atom->mask[i] & groupbit) {
       qi=q[i];
diff --git a/unittest/force-styles/tests/mol-pair-coul_ctip.yaml b/unittest/force-styles/tests/mol-pair-coul_ctip.yaml
index 6bcd4882ab..f13e2d92fa 100644
--- a/unittest/force-styles/tests/mol-pair-coul_ctip.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_ctip.yaml
@@ -1,6 +1,6 @@
 ---
 lammps_version: 29 Aug 2024
-tags: generated
+tags:
 date_generated: Tue Sep 10 21:29:25 2024
 epsilon: 5e-13
 skip_tests:

From d76e10d2ca613c76dcab46889fba2a79e3315c3e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2024 22:12:22 -0400
Subject: [PATCH 086/336] remove some more VLAs

---
 src/QEQ/fix_qeq_ctip.cpp | 138 +++++++++++++++++++++++++--------------
 src/QEQ/fix_qeq_ctip.h   |   3 +
 2 files changed, 93 insertions(+), 48 deletions(-)

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 56b06dbc81..0649c47412 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -43,13 +43,13 @@ using namespace FixConst;
 
 FixQEqCTIP::FixQEqCTIP(LAMMPS *lmp, int narg, char **arg) :
     FixQEq(lmp, narg, arg), reff(nullptr), reffsq(nullptr), reff4(nullptr), reff7(nullptr),
-    s2d_self(nullptr)
+    s2d_self(nullptr), shield(nullptr), shieldcu(nullptr), reffc(nullptr), reffcsq(nullptr),
+    reffc4(nullptr), reffc7(nullptr), s2d_shift(nullptr), f_shift(nullptr), e_shift(nullptr)
 {
-
   cdamp = 0.30;
   maxrepeat = 10;
 
-  // optional arg
+  // optional args
   int iarg = 8;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "cdamp") == 0) {
@@ -78,6 +78,15 @@ FixQEqCTIP::~FixQEqCTIP()
   delete[] reff4;
   delete[] reff7;
   delete[] s2d_self;
+  memory->destroy(shield);
+  memory->destroy(shieldcu);
+  memory->destroy(reffc);
+  memory->destroy(reffcsq);
+  memory->destroy(reffc4);
+  memory->destroy(reffc7);
+  memory->destroy(s2d_shift);
+  memory->destroy(f_shift);
+  memory->destroy(e_shift);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -89,7 +98,7 @@ void FixQEqCTIP::init()
   neighbor->add_request(this, NeighConst::REQ_FULL);
 
   int ntypes = atom->ntypes;
-  memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding");
+  memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding");
 
   delete[] reff;
   delete[] reffsq;
@@ -104,19 +113,65 @@ void FixQEqCTIP::init()
   s2d_self = new double[ntypes];
 
   double r = cutoff;
-  double rsq = r*r;
-  double r6 = rsq*rsq*rsq;
+  double rsq = r * r;
+  double r6 = rsq * rsq * rsq;
 
   double erfcd_cut = exp(-cdamp * cdamp * rsq);
   double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
-  double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
+  double erfcc_cut =
+      (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
 
   for (int elt1 = 0; elt1 < ntypes; elt1++) {
-    reff[elt1] = std::cbrt(rsq*r + 1.0/(gamma[elt1+1]*gamma[elt1+1]*gamma[elt1+1]));
-    reffsq[elt1] = reff[elt1]*reff[elt1];
-    reff4[elt1] = reffsq[elt1]*reffsq[elt1];
-    reff7[elt1] = reff4[elt1]*reffsq[elt1]*reff[elt1];
-    s2d_self[elt1] = 2.0*force->qqr2e*(1.5*erfcc_cut + 2.0*cdamp/MY_PIS*erfcd_cut + cdamp*cdamp*cdamp/MY_PIS*rsq*erfcd_cut + 0.5/reff[elt1] - 1.5/r + r6/reff7[elt1] + cdamp/MY_PIS);
+    reff[elt1] = std::cbrt(rsq * r + 1.0 / (gamma[elt1 + 1] * gamma[elt1 + 1] * gamma[elt1 + 1]));
+    reffsq[elt1] = reff[elt1] * reff[elt1];
+    reff4[elt1] = reffsq[elt1] * reffsq[elt1];
+    reff7[elt1] = reff4[elt1] * reffsq[elt1] * reff[elt1];
+    s2d_self[elt1] = 2.0 * force->qqr2e *
+        (1.5 * erfcc_cut + 2.0 * cdamp / MY_PIS * erfcd_cut +
+         cdamp * cdamp * cdamp / MY_PIS * rsq * erfcd_cut + 0.5 / reff[elt1] - 1.5 / r +
+         r6 / reff7[elt1] + cdamp / MY_PIS);
+  }
+
+  memory->destroy(shield);
+  memory->destroy(shieldcu);
+  memory->destroy(reffc);
+  memory->destroy(reffcsq);
+  memory->destroy(reffc4);
+  memory->destroy(reffc7);
+  memory->destroy(s2d_shift);
+  memory->destroy(f_shift);
+  memory->destroy(e_shift);
+
+  memory->create(shield, ntypes, ntypes, "qeq:shield");
+  memory->create(shieldcu, ntypes, ntypes, "qeq:shieldcu");
+  memory->create(reffc, ntypes, ntypes, "qeq:reffc");
+  memory->create(reffcsq, ntypes, ntypes, "qeq:reffcsq");
+  memory->create(reffc4, ntypes, ntypes, "qeq:reffc4");
+  memory->create(reffc7, ntypes, ntypes, "qeq:reffc7");
+  memory->create(s2d_shift, ntypes, ntypes, "qeq:s2d_shift");
+  memory->create(f_shift, ntypes, ntypes, "qeq:f_shift");
+  memory->create(e_shift, ntypes, ntypes, "qeq:e_shift");
+
+  double cutoffsq = cutoff * cutoff;
+  double cutoffcu = cutoffsq * cutoff;
+  double cutoff4 = cutoffsq * cutoffsq;
+  double cdampcu = cdamp * cdamp * cdamp;
+
+  for (int elt1 = 0; elt1 < atom->ntypes; elt1++) {
+    for (int elt2 = 0; elt2 < atom->ntypes; elt2++) {
+      shield[elt1][elt2] = sqrt(gamma[elt1 + 1] * gamma[elt2 + 1]);
+      shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2];
+      reffc[elt1][elt2] = cbrt(cutoffcu + 1 / shieldcu[elt1][elt2]);
+      reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2];
+      reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2];
+      reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2];
+      s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cutoffcu +
+          4.0 * cdamp / MY_PIS * erfcd_cut / cutoffsq + 4.0 * cdampcu / MY_PIS * erfcd_cut -
+          2 / cutoffcu + 4 * cutoff4 / reffc7[elt1][elt2] - 2 * cutoff / reffc4[elt1][elt2];
+      f_shift[elt1][elt2] = erfcc_cut / cutoffsq + 2.0 * cdamp / MY_PIS * erfcd_cut / cutoff -
+          1 / cutoffsq + cutoffsq / reffc4[elt1][elt2];
+      e_shift[elt1][elt2] = erfcc_cut / cutoff + 1 / reffc[elt1][elt2] - 1 / cutoff;
+    }
   }
 }
 
@@ -182,6 +237,7 @@ void FixQEqCTIP::init_matvec()
   int inum, ii, i;
   int *ilist;
   double *q = atom->q, qi;
+  int *type = atom->type;
 
   double r = cutoff;
   double rsq = r*r;
@@ -199,15 +255,15 @@ void FixQEqCTIP::init_matvec()
     if (atom->mask[i] & groupbit) {
 
       qi=q[i];
-      if (qi < qmin[atom->type[i]]) {
-        Hdia_inv[i] = 1. / (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1]);
-        b_s[i]      = -((chi[atom->type[i]]-2*qmin[atom->type[i]]*omega[atom->type[i]]) + chizj[i]);
-      } else if (qi < qmax[atom->type[i]]) {
-        Hdia_inv[i] = 1. / (eta[atom->type[i]]-s2d_self[atom->type[i]-1]);
-        b_s[i]      = -(chi[atom->type[i]] + chizj[i]);
+      if (qi < qmin[type[i]]) {
+        Hdia_inv[i] = 1. / (eta[type[i]]+2*omega[type[i]]-s2d_self[type[i]-1]);
+        b_s[i]      = -((chi[type[i]]-2*qmin[type[i]]*omega[type[i]]) + chizj[i]);
+      } else if (qi < qmax[type[i]]) {
+        Hdia_inv[i] = 1. / (eta[type[i]]-s2d_self[type[i]-1]);
+        b_s[i]      = -(chi[type[i]] + chizj[i]);
       } else {
-        Hdia_inv[i] = 1. / (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1]);
-        b_s[i]      = -((chi[atom->type[i]]-2*qmax[atom->type[i]]*omega[atom->type[i]]) + chizj[i]);
+        Hdia_inv[i] = 1. / (eta[type[i]]+2*omega[type[i]]-s2d_self[type[i]-1]);
+        b_s[i]      = -((chi[type[i]]-2*qmax[type[i]]*omega[type[i]]) + chizj[i]);
       }
 
       b_t[i]      = -1.0;
@@ -228,16 +284,14 @@ void FixQEqCTIP::compute_H()
 {
   int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
   int i, j, ii, jj;
-  double **x;
   double dx, dy, dz, r_sqr, r, reff;
   double cutoffsq, cutoffcu, cutoff4, cdampcu, erfcc_cut, erfcd_cut, t_cut;
   double erfcc, erfcd, t;
   int elt1, elt2;
-  double shield[atom->ntypes][atom->ntypes], shieldcu[atom->ntypes][atom->ntypes], reffc[atom->ntypes][atom->ntypes], reffcsq[atom->ntypes][atom->ntypes], reffc4[atom->ntypes][atom->ntypes], reffc7[atom->ntypes][atom->ntypes];
-  double s2d_shift[atom->ntypes][atom->ntypes], f_shift[atom->ntypes][atom->ntypes], e_shift[atom->ntypes][atom->ntypes];
 
-  x = atom->x;
+  double **x = atom->x;
   int *mask = atom->mask;
+  int *type = atom->type;
 
   inum = list->inum;
   ilist = list->ilist;
@@ -253,19 +307,6 @@ void FixQEqCTIP::compute_H()
   t_cut = 1.0 / (1.0 + EWALD_P * cdamp * cutoff);
   erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut;
 
-  for (elt1 = 0; elt1 < atom->ntypes; elt1++) {
-    for (elt2 = 0; elt2 < atom->ntypes; elt2++) {
-      shield[elt1][elt2] = sqrt(gamma[elt1+1] * gamma[elt2+1]);
-      shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2];
-      reffc[elt1][elt2] = cbrt(cutoffcu + 1 / shieldcu[elt1][elt2]);
-      reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2];
-      reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2];
-      reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2];
-      s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cutoffcu + 4.0 * cdamp / MY_PIS * erfcd_cut / cutoffsq + 4.0 * cdampcu / MY_PIS * erfcd_cut - 2 / cutoffcu + 4 * cutoff4 / reffc7[elt1][elt2] - 2 * cutoff / reffc4[elt1][elt2];
-      f_shift[elt1][elt2] = erfcc_cut / cutoffsq + 2.0 * cdamp / MY_PIS * erfcd_cut / cutoff - 1 / cutoffsq + cutoffsq / reffc4[elt1][elt2];
-      e_shift[elt1][elt2] = erfcc_cut / cutoff + 1 / reffc[elt1][elt2] - 1 / cutoff;
-    }
-  }
 
   // fill in the H matrix
   m_fill = 0;
@@ -288,11 +329,11 @@ void FixQEqCTIP::compute_H()
         if (r_sqr <= cutoff_sq) {
           H.jlist[m_fill] = j;
           r = sqrt(r_sqr);
-          reff = cbrt(r_sqr * r + 1 / shieldcu[atom->type[i]-1][atom->type[j]-1]);
+          reff = cbrt(r_sqr * r + 1 / shieldcu[type[i]-1][type[j]-1]);
           erfcd = exp(-cdamp * cdamp * r_sqr);
           t = 1.0 / (1.0 + EWALD_P * cdamp * r);
           erfcc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * erfcd;
-          H.val[m_fill] = 0.5*force->qqr2e*(erfcc/r+1/reff-1/r-e_shift[atom->type[i]-1][atom->type[j]-1]+f_shift[atom->type[i]-1][atom->type[j]-1]*(r-cutoff)-s2d_shift[atom->type[i]-1][atom->type[j]-1]*0.5*(r-cutoff)*(r-cutoff));
+          H.val[m_fill] = 0.5*force->qqr2e*(erfcc/r+1/reff-1/r-e_shift[type[i]-1][type[j]-1]+f_shift[type[i]-1][type[j]-1]*(r-cutoff)-s2d_shift[type[i]-1][type[j]-1]*0.5*(r-cutoff)*(r-cutoff));
           m_fill++;
         }
       }
@@ -301,8 +342,7 @@ void FixQEqCTIP::compute_H()
   }
 
   if (m_fill >= H.m)
-    error->all(FLERR,"Fix qeq/ctip has insufficient H matrix "
-                                 "size: m_fill={} H.m={}\n",m_fill, H.m);
+    error->all(FLERR,"Fix qeq/ctip has insufficient H matrix size: m_fill={} H.m={}\n",m_fill, H.m);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -311,6 +351,7 @@ void FixQEqCTIP::sparse_matvec(sparse_matrix *A, double *x, double *b)
 {
   int i, j, itr_j;
   double *q=atom->q, qi;
+  int *type = atom->type;
 
   nlocal = atom->nlocal;
   nall = atom->nlocal + atom->nghost;
@@ -318,12 +359,12 @@ void FixQEqCTIP::sparse_matvec(sparse_matrix *A, double *x, double *b)
   for (i = 0; i < nlocal; ++i) {
     if (atom->mask[i] & groupbit) {
       qi=q[i];
-      if (qi < qmin[atom->type[i]]) {
-        b[i] = (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1])*x[i];
-      } else if (qi < qmax[atom->type[i]]) {
-        b[i] = (eta[atom->type[i]]-s2d_self[atom->type[i]-1]) * x[i];
+      if (qi < qmin[type[i]]) {
+        b[i] = (eta[type[i]]+2*omega[type[i]]-s2d_self[type[i]-1])*x[i];
+      } else if (qi < qmax[type[i]]) {
+        b[i] = (eta[type[i]]-s2d_self[type[i]-1]) * x[i];
       } else {
-        b[i] = (eta[atom->type[i]]+2*omega[atom->type[i]]-s2d_self[atom->type[i]-1])*x[i];
+        b[i] = (eta[type[i]]+2*omega[type[i]]-s2d_self[type[i]-1])*x[i];
       }
     }
   }
@@ -353,6 +394,7 @@ int FixQEqCTIP::calculate_check_Q()
   int *ilist;
   double u, s_sum, t_sum;
   double *q = atom->q;
+  int *type = atom->type;
   double qi_old,qi_new;
   double qi_check1,qi_check2;
   double qi_check3;
@@ -380,8 +422,8 @@ int FixQEqCTIP::calculate_check_Q()
       t_hist[i][0] = t[i];
 
       qi_new = q[i];
-      qi_check1=(qi_new-qmin[atom->type[i]])*(qi_old-qmin[atom->type[i]]);
-      qi_check2=(qi_new-qmax[atom->type[i]])*(qi_old-qmax[atom->type[i]]);
+      qi_check1=(qi_new-qmin[type[i]])*(qi_old-qmin[type[i]]);
+      qi_check2=(qi_new-qmax[type[i]])*(qi_old-qmax[type[i]]);
       if ( qi_check1 < 0.0 || qi_check2 < 0.0 ) {
         qi_check3=abs(qi_new-qi_old);
         if (qi_check3 > tolerance) n++;
diff --git a/src/QEQ/fix_qeq_ctip.h b/src/QEQ/fix_qeq_ctip.h
index 4e2af746cf..2c2e201123 100644
--- a/src/QEQ/fix_qeq_ctip.h
+++ b/src/QEQ/fix_qeq_ctip.h
@@ -39,6 +39,9 @@ class FixQEqCTIP : public FixQEq {
   void extract_ctip();
   int calculate_check_Q();
   double *reff, *reffsq, *reff4, *reff7, *s2d_self;
+  double **shield, **shieldcu, **reffc, **reffcsq, **reffc4, **reffc7;
+  double **s2d_shift, **f_shift, **e_shift;
+
   double cdamp;
   int maxrepeat;
   int nout;

From 58272bca00e6768efdcd0b53d5a48147edc9829a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2024 00:17:21 -0400
Subject: [PATCH 087/336] move and update ctip example

---
 examples/{ctip => streitz}/NiO.ctip           |  0
 examples/{ctip => streitz}/NiO.eam.fs         |  0
 examples/{ctip => streitz}/data.ctip          |  0
 examples/{ctip => streitz}/in.ctip            |  0
 .../log.11Sep24.ctip.g++.1}                   | 78 ++++++++++---------
 .../log.11Sep24.ctip.g++.4}                   | 72 ++++++++---------
 potentials/NiO.ctip                           |  2 +-
 7 files changed, 78 insertions(+), 74 deletions(-)
 rename examples/{ctip => streitz}/NiO.ctip (100%)
 rename examples/{ctip => streitz}/NiO.eam.fs (100%)
 rename examples/{ctip => streitz}/data.ctip (100%)
 rename examples/{ctip => streitz}/in.ctip (100%)
 rename examples/{ctip/log.10Sep24.ctip.g++.1 => streitz/log.11Sep24.ctip.g++.1} (58%)
 rename examples/{ctip/log.10Sep24.ctip.g++.4 => streitz/log.11Sep24.ctip.g++.4} (58%)

diff --git a/examples/ctip/NiO.ctip b/examples/streitz/NiO.ctip
similarity index 100%
rename from examples/ctip/NiO.ctip
rename to examples/streitz/NiO.ctip
diff --git a/examples/ctip/NiO.eam.fs b/examples/streitz/NiO.eam.fs
similarity index 100%
rename from examples/ctip/NiO.eam.fs
rename to examples/streitz/NiO.eam.fs
diff --git a/examples/ctip/data.ctip b/examples/streitz/data.ctip
similarity index 100%
rename from examples/ctip/data.ctip
rename to examples/streitz/data.ctip
diff --git a/examples/ctip/in.ctip b/examples/streitz/in.ctip
similarity index 100%
rename from examples/ctip/in.ctip
rename to examples/streitz/in.ctip
diff --git a/examples/ctip/log.10Sep24.ctip.g++.1 b/examples/streitz/log.11Sep24.ctip.g++.1
similarity index 58%
rename from examples/ctip/log.10Sep24.ctip.g++.1
rename to examples/streitz/log.11Sep24.ctip.g++.1
index 79a9dec6c0..8ca0f4ccf2 100644
--- a/examples/ctip/log.10Sep24.ctip.g++.1
+++ b/examples/streitz/log.11Sep24.ctip.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-115-g2b03a1ce17-modified)
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-269-g5a12c762f3-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 #CTIP potential for NiO
 #Contributing author: Gabriel Plummer (NASA)
@@ -16,7 +17,7 @@ Reading data file ...
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   1728 atoms
-  read_data CPU = 0.003 seconds
+  read_data CPU = 0.004 seconds
 
 #Define Charges
 group		type1 type 1
@@ -33,6 +34,7 @@ pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
 pair_coeff	* * eam/fs NiO.eam.fs Ni O
 Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29
 pair_coeff	* * coul/ctip NiO.ctip Ni O
+Reading coul/ctip potential file NiO.ctip with DATE: 2024-09-11
 fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
 
 #Setup
@@ -88,30 +90,30 @@ WARNING: Energy due to 1 extra global DOFs will be included in minimizer energie
  (src/min.cpp:219)
 Per MPI rank memory allocation (min/avg/max) = 55.22 | 55.22 | 55.22 Mbytes
    Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
-         0   0             -9633.183       24.719478      24.719478      24.719478     -1482.4422     -1482.4422     -1482.4422      1.2374584     -1.2374584    
-         6   0             -9633.1929      24.707584      24.707584      24.707584     -0.41006619    -0.41006619    -0.41006619     1.2410585     -1.2410585    
-Loop time of 1.50809 on 1 procs for 6 steps with 1728 atoms
+         0   0             -9633.183       24.719478      24.719478      24.719478     -1491.273      -1491.273      -1491.273       1.2374666     -1.2374666    
+         6   0             -9633.1929      24.707505      24.707505      24.707505      0.0050470506   0.0050470504   0.0050470502   1.2410908     -1.2410908    
+Loop time of 1.04745 on 1 procs for 6 steps with 1728 atoms
 
 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 Minimization stats:
   Stopping criterion = energy tolerance
   Energy initial, next-to-last, final = 
-     -9633.18301864113  -9633.19294374889  -9633.19294376207
-  Force two-norm initial, final = 41.928235 0.011586833
-  Force max component initial, final = 41.928235 0.011586832
-  Final line search alpha, max atom move = 0.0017273131 2.0014087e-05
-  Iterations, force evaluations = 6 12
+     -9633.18301850704  -9633.19294329023  -9633.19294333485
+  Force two-norm initial, final = 42.177998 0.00014264694
+  Force max component initial, final = 42.177998 0.00014260857
+  Final line search alpha, max atom move = 0.0079490417 1.1336014e-06
+  Iterations, force evaluations = 6 8
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.4921     | 0.4921     | 0.4921     |   0.0 | 32.63
+Pair    | 0.3534     | 0.3534     | 0.3534     |   0.0 | 33.74
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00054887 | 0.00054887 | 0.00054887 |   0.0 |  0.04
+Comm    | 0.0004205  | 0.0004205  | 0.0004205  |   0.0 |  0.04
 Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 1.0134     | 1.0134     | 1.0134     |   0.0 | 67.20
-Other   |            | 0.002055   |            |       |  0.14
+Modify  | 0.69216    | 0.69216    | 0.69216    |   0.0 | 66.08
+Other   |            | 0.001461   |            |       |  0.14
 
 Nlocal:           1728 ave        1728 max        1728 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -142,43 +144,43 @@ fix		npt all npt temp 1000 1000 0.1 iso 0 0 1
 run		1000
 Per MPI rank memory allocation (min/avg/max) = 54.35 | 54.35 | 54.35 Mbytes
    Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
-         0   1000          -9633.1929      24.707584      24.707584      24.707584      15934.422      15754.221      15735.035      1.2410585     -1.2410585    
-       100   600.77742     -9528.0586      24.816528      24.816528      24.816528     -16706.733     -15440.638     -17748.278      1.2181933     -1.2181933    
-       200   578.84892     -9490.9798      24.812599      24.812599      24.812599     -5869.8414     -4841.5113     -6712.1711      1.2254412     -1.2254412    
-       300   694.79572     -9478.5505      24.764328      24.764328      24.764328      14631.006      13819.424      13758.131      1.2372038     -1.2372038    
-       400   803.94267     -9462.254       24.866658      24.866658      24.866658     -4649.4599     -6022.0633     -7748.7857      1.2086114     -1.2086114    
-       500   893.70618     -9441.0062      24.891744      24.891744      24.891744     -5778.5831     -8212.0502     -4180.8669      1.2001224     -1.2001224    
-       600   947.22132     -9416.7533      24.86364       24.86364       24.86364       11263.568      12949.819      11329.619      1.2115051     -1.2115051    
-       700   1040.4865     -9409.8379      24.933876      24.933876      24.933876     -6572.21       -8530.9018     -3289.7496      1.1902748     -1.1902748    
-       800   1037.9463     -9398.4839      24.935133      24.935133      24.935133     -4681.3294     -2573.8745     -7152.1217      1.1880295     -1.1880295    
-       900   1049.4497     -9411.1235      24.899756      24.899756      24.899756      3245.0554      8109.3022      5937.385       1.202401      -1.202401     
-      1000   964.21894     -9412.4498      24.926456      24.926456      24.926456     -7644.4098     -5151.7326     -8343.9454      1.1908842     -1.1908842    
-Loop time of 170.213 on 1 procs for 1000 steps with 1728 atoms
+         0   1000          -9633.1929      24.707505      24.707505      24.707505      15934.991      15754.787      15735.602      1.2410908     -1.2410908    
+       100   600.77874     -9528.0602      24.816519      24.816519      24.816519     -16709.313     -15443.072     -17750.832      1.2181988     -1.2181988    
+       200   578.84295     -9490.9794      24.812627      24.812627      24.812627     -5879.8769     -4851.4601     -6722.107       1.2254363     -1.2254363    
+       300   694.7973      -9478.5512      24.764285      24.764285      24.764285      14639.415      13827.989      13766.766      1.2372201     -1.2372201    
+       400   803.93731     -9462.2542      24.866629      24.866629      24.866629     -4644.2854     -6017.2884     -7744.2567      1.2086229     -1.2086229    
+       500   893.70492     -9441.0072      24.891756      24.891756      24.891756     -5784.2232     -8219.1644     -4187.392       1.2001224     -1.2001224    
+       600   947.21728     -9416.7532      24.863623      24.863623      24.863623      11265.076      12952.469      11331.883      1.2115124     -1.2115124    
+       700   1040.4874     -9409.8397      24.933859      24.933859      24.933859     -6570.5927     -8532.7457     -3284.7317      1.1902794     -1.1902794    
+       800   1037.9366     -9398.4828      24.935138      24.935138      24.935138     -4681.8676     -2576.4998     -7160.562       1.1880324     -1.1880324    
+       900   1049.4211     -9411.115       24.899733      24.899733      24.899733      3250.2695      8121.9271      5945.0542      1.2024086     -1.2024086    
+      1000   964.18789     -9412.4405      24.926442      24.926442      24.926442     -7652.603      -5142.9259     -8351.8835      1.1908935     -1.1908935    
+Loop time of 183.932 on 1 procs for 1000 steps with 1728 atoms
 
-Performance: 0.508 ns/day, 47.281 hours/ns, 5.875 timesteps/s, 10.152 katom-step/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.470 ns/day, 51.092 hours/ns, 5.437 timesteps/s, 9.395 katom-step/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 35.178     | 35.178     | 35.178     |   0.0 | 20.67
-Neigh   | 0.22537    | 0.22537    | 0.22537    |   0.0 |  0.13
-Comm    | 0.04471    | 0.04471    | 0.04471    |   0.0 |  0.03
-Output  | 0.00055646 | 0.00055646 | 0.00055646 |   0.0 |  0.00
-Modify  | 134.75     | 134.75     | 134.75     |   0.0 | 79.17
-Other   |            | 0.0133     |            |       |  0.01
+Pair    | 37.347     | 37.347     | 37.347     |   0.0 | 20.30
+Neigh   | 0.22667    | 0.22667    | 0.22667    |   0.0 |  0.12
+Comm    | 0.052514   | 0.052514   | 0.052514   |   0.0 |  0.03
+Output  | 0.00053967 | 0.00053967 | 0.00053967 |   0.0 |  0.00
+Modify  | 146.29     | 146.29     | 146.29     |   0.0 | 79.53
+Other   |            | 0.01552    |            |       |  0.01
 
 Nlocal:           1728 ave        1728 max        1728 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Nghost:          13901 ave       13901 max       13901 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:         210392 ave      210392 max      210392 min
+Neighs:         210388 ave      210388 max      210388 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 FullNghs:  2.23448e+06 ave 2.23448e+06 max 2.23448e+06 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 2234478
-Ave neighs/atom = 1293.1007
+Total # of neighbors = 2234476
+Ave neighs/atom = 1293.0995
 Neighbor list builds = 5
 Dangerous builds = 0
-Total wall time: 0:02:52
+Total wall time: 0:03:05
diff --git a/examples/ctip/log.10Sep24.ctip.g++.4 b/examples/streitz/log.11Sep24.ctip.g++.4
similarity index 58%
rename from examples/ctip/log.10Sep24.ctip.g++.4
rename to examples/streitz/log.11Sep24.ctip.g++.4
index 7aa880a50b..1fef07a7d2 100644
--- a/examples/ctip/log.10Sep24.ctip.g++.4
+++ b/examples/streitz/log.11Sep24.ctip.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-115-g2b03a1ce17-modified)
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-269-g5a12c762f3-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 #CTIP potential for NiO
 #Contributing author: Gabriel Plummer (NASA)
@@ -33,6 +34,7 @@ pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
 pair_coeff	* * eam/fs NiO.eam.fs Ni O
 Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29
 pair_coeff	* * coul/ctip NiO.ctip Ni O
+Reading coul/ctip potential file NiO.ctip with DATE: 2024-09-11
 fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
 
 #Setup
@@ -88,30 +90,30 @@ WARNING: Energy due to 1 extra global DOFs will be included in minimizer energie
  (src/min.cpp:219)
 Per MPI rank memory allocation (min/avg/max) = 19.71 | 19.71 | 19.71 Mbytes
    Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
-         0   0             -9633.183       24.719478      24.719478      24.719478     -1482.4422     -1482.4422     -1482.4422      1.2374584     -1.2374584    
-         6   0             -9633.1929      24.70758       24.70758       24.70758       0.0058029359   0.0058029361   0.0058029362   1.2410596     -1.2410596    
-Loop time of 0.401983 on 4 procs for 6 steps with 1728 atoms
+         0   0             -9633.183       24.719478      24.719478      24.719478     -1491.273      -1491.273      -1491.273       1.2374666     -1.2374666    
+         6   0             -9633.1929      24.707505      24.707505      24.707505      0.0050498849   0.0050498856   0.0050498855   1.2410908     -1.2410908    
+Loop time of 0.288818 on 4 procs for 6 steps with 1728 atoms
 
-99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 Minimization stats:
   Stopping criterion = energy tolerance
   Energy initial, next-to-last, final = 
-     -9633.18301863957  -9633.19294375212  -9633.19294375325
-  Force two-norm initial, final = 41.928235 0.00016399002
-  Force max component initial, final = 41.928235 0.00016396774
-  Final line search alpha, max atom move = 0.0069092828 1.1328995e-06
+     -9633.18301849946  -9633.19294329957  -9633.19294333066
+  Force two-norm initial, final = 42.177998 0.00014286398
+  Force max component initial, final = 42.177998 0.00014268867
+  Final line search alpha, max atom move = 0.0079490643 1.1342414e-06
   Iterations, force evaluations = 6 8
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.13767    | 0.13917    | 0.14066    |   0.3 | 34.62
+Pair    | 0.09401    | 0.095886   | 0.097631   |   0.4 | 33.20
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0032823  | 0.004768   | 0.0062486  |   1.5 |  1.19
+Comm    | 0.0024298  | 0.004185   | 0.0060676  |   2.1 |  1.45
 Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0.2568     | 0.25681    | 0.25682    |   0.0 | 63.89
-Other   |            | 0.001238   |            |       |  0.31
+Modify  | 0.18779    | 0.1878     | 0.18781    |   0.0 | 65.02
+Other   |            | 0.000945   |            |       |  0.33
 
 Nlocal:            432 ave         432 max         432 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -142,43 +144,43 @@ fix		npt all npt temp 1000 1000 0.1 iso 0 0 1
 run		1000
 Per MPI rank memory allocation (min/avg/max) = 18.83 | 18.83 | 18.83 Mbytes
    Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
-         0   1000          -9633.1929      24.70758       24.70758       24.70758       15934.845      15754.643      15735.458      1.2410596     -1.2410596    
-       100   600.77735     -9528.0587      24.816528      24.816528      24.816528     -16706.896     -15440.795     -17748.438      1.2181931     -1.2181931    
-       200   578.84855     -9490.9798      24.812601      24.812601      24.812601     -5870.3683     -4842.0362     -6712.6896      1.2254406     -1.2254406    
-       300   694.79571     -9478.5506      24.764327      24.764327      24.764327      14631.481      13819.893      13758.612      1.2372043     -1.2372043    
-       400   803.94245     -9462.254       24.866657      24.866657      24.866657     -4649.2498     -6021.9034     -7748.6268      1.2086116     -1.2086116    
-       500   893.70588     -9441.0062      24.891745      24.891745      24.891745     -5778.8391     -8212.3527     -4181.1625      1.2001221     -1.2001221    
-       600   947.22119     -9416.7533      24.863639      24.863639      24.863639      11263.656      12950.02       11329.777      1.2115052     -1.2115052    
-       700   1040.4867     -9409.838       24.933876      24.933876      24.933876     -6572.1906     -8531.0436     -3289.5796      1.1902748     -1.1902748    
-       800   1037.9461     -9398.4839      24.935134      24.935134      24.935134     -4681.529      -2573.9058     -7152.3701      1.1880294     -1.1880294    
-       900   1049.4492     -9411.1233      24.899755      24.899755      24.899755      3245.1763      8109.7341      5937.7247      1.2024012     -1.2024012    
-      1000   964.21897     -9412.4497      24.926456      24.926456      24.926456     -7644.8199     -5151.3658     -8344.3846      1.1908843     -1.1908843    
-Loop time of 69.128 on 4 procs for 1000 steps with 1728 atoms
+         0   1000          -9633.1929      24.707505      24.707505      24.707505      15934.991      15754.787      15735.602      1.2410908     -1.2410908    
+       100   600.77874     -9528.0602      24.816519      24.816519      24.816519     -16709.313     -15443.072     -17750.832      1.2181988     -1.2181988    
+       200   578.84295     -9490.9794      24.812627      24.812627      24.812627     -5879.8769     -4851.4601     -6722.107       1.2254363     -1.2254363    
+       300   694.7973      -9478.5512      24.764285      24.764285      24.764285      14639.415      13827.989      13766.766      1.2372201     -1.2372201    
+       400   803.93731     -9462.2542      24.866629      24.866629      24.866629     -4644.2853     -6017.2884     -7744.2567      1.2086229     -1.2086229    
+       500   893.70492     -9441.0072      24.891756      24.891756      24.891756     -5784.2232     -8219.1644     -4187.392       1.2001224     -1.2001224    
+       600   947.21728     -9416.7532      24.863623      24.863623      24.863623      11265.076      12952.469      11331.883      1.2115124     -1.2115124    
+       700   1040.4874     -9409.8397      24.933859      24.933859      24.933859     -6570.5926     -8532.7456     -3284.7317      1.1902794     -1.1902794    
+       800   1037.9366     -9398.4828      24.935138      24.935138      24.935138     -4681.8675     -2576.5001     -7160.5622      1.1880324     -1.1880324    
+       900   1049.4211     -9411.115       24.899733      24.899733      24.899733      3250.2695      8121.9274      5945.0541      1.2024086     -1.2024086    
+      1000   964.18789     -9412.4405      24.926442      24.926442      24.926442     -7652.603      -5142.926      -8351.8839      1.1908935     -1.1908935    
+Loop time of 63.5378 on 4 procs for 1000 steps with 1728 atoms
 
-Performance: 1.250 ns/day, 19.202 hours/ns, 14.466 timesteps/s, 24.997 katom-step/s
+Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 timesteps/s, 27.196 katom-step/s
 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 14.249     | 14.363     | 14.46      |   2.5 | 20.78
-Neigh   | 0.087801   | 0.088947   | 0.08999    |   0.3 |  0.13
-Comm    | 0.40947    | 0.50585    | 0.62043    |  13.5 |  0.73
-Output  | 0.00041542 | 0.00043801 | 0.00050525 |   0.0 |  0.00
-Modify  | 54.157     | 54.158     | 54.159     |   0.0 | 78.34
-Other   |            | 0.01134    |            |       |  0.02
+Pair    | 12.737     | 12.782     | 12.839     |   1.1 | 20.12
+Neigh   | 0.082989   | 0.083627   | 0.084898   |   0.3 |  0.13
+Comm    | 0.39773    | 0.45431    | 0.49896    |   5.5 |  0.72
+Output  | 0.00038299 | 0.0004067  | 0.00047658 |   0.0 |  0.00
+Modify  | 50.207     | 50.207     | 50.208     |   0.0 | 79.02
+Other   |            | 0.01047    |            |       |  0.02
 
 Nlocal:            432 ave         446 max         421 min
 Histogram: 1 0 1 0 1 0 0 0 0 1
 Nghost:         8594.5 ave        8608 max        8579 min
 Histogram: 1 0 0 0 0 1 1 0 0 1
-Neighs:          52598 ave       54464 max       51211 min
+Neighs:          52597 ave       54466 max       51209 min
 Histogram: 1 0 1 0 1 0 0 0 0 1
-FullNghs:       558619 ave      576963 max      544131 min
+FullNghs:       558619 ave      576961 max      544134 min
 Histogram: 1 0 1 0 1 0 0 0 0 1
 
 Total # of neighbors = 2234476
 Ave neighs/atom = 1293.0995
 Neighbor list builds = 5
 Dangerous builds = 0
-Total wall time: 0:01:09
+Total wall time: 0:01:04
diff --git a/potentials/NiO.ctip b/potentials/NiO.ctip
index ea6d12d9a1..c4273f2d63 100644
--- a/potentials/NiO.ctip
+++ b/potentials/NiO.ctip
@@ -1,4 +1,4 @@
-# CTIP potential parameters for Ni-O
+# CTIP potential parameters for Ni-O  UNITS: metal  DATE: 2024-09-11  CONTRIBUTOR: Gabriel Plummer gabriel.w.plummer@nasa.gov
 #     X (eV)       J (eV)       gamma (1/ang)       zeta (1/ang)       Z (e)       qmin       qmax       omega
 Ni  -5.840000    14.157390     0.549290            0.000000           0.000000    0.000000   2.000000    100.000
 O    0.000000    15.655862     1.428571            0.000000           0.000000   -2.000000   0.000000    100.000

From 575c1014d4183e4fecdfc9538f924d0d62f69faa Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@outlook.com>
Date: Tue, 17 Sep 2024 22:13:07 -0600
Subject: [PATCH 088/336] bugfix in lammps-open.py unit test

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

diff --git a/unittest/python/python-open.py b/unittest/python/python-open.py
index f555be25dd..a1d5617986 100644
--- a/unittest/python/python-open.py
+++ b/unittest/python/python-open.py
@@ -7,8 +7,8 @@ has_mpi4py=False
 
 try:
     from mpi4py import __version__ as mpi4py_version
-    # tested to work with mpi4py versions 2 and 3
-    has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
+    # tested to work with mpi4py versions 2, 3, and 4
+    has_mpi4py = mpi4py_version.split('.')[0] in ['2','3','4']
 except:
     pass
 

From ce13d22656902d38ec39d5f90dc7b1d15680d17d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 18 Sep 2024 11:33:03 -0400
Subject: [PATCH 089/336] enable and apply clang-format, modernize access to
 list of fixes

---
 src/PLUMED/fix_plumed.cpp | 326 +++++++++++++++++++-------------------
 1 file changed, 159 insertions(+), 167 deletions(-)

diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp
index 2bf56acbbf..ec23e42ddb 100644
--- a/src/PLUMED/fix_plumed.cpp
+++ b/src/PLUMED/fix_plumed.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -49,36 +48,31 @@ static const char plumed_default_kernel[] = "PLUMED_KERNEL=" PLUMED_QUOTE(__PLUM
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-
 FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  p(nullptr), nlocal(0), gatindex(nullptr), masses(nullptr), charges(nullptr),
-  id_pe(nullptr), id_press(nullptr)
+    Fix(lmp, narg, arg), p(nullptr), nlocal(0), gatindex(nullptr), masses(nullptr),
+    charges(nullptr), id_pe(nullptr), id_press(nullptr)
 {
 
-  if (!atom->tag_enable)
-    error->all(FLERR,"Fix plumed requires atom tags");
+  if (!atom->tag_enable) error->all(FLERR, "Fix plumed requires atom tags");
 
-  if (atom->tag_consecutive() == 0)
-    error->all(FLERR,"Fix plumed requires consecutive atom IDs");
+  if (atom->tag_consecutive() == 0) error->all(FLERR, "Fix plumed requires consecutive atom IDs");
 
   if (igroup != 0 && comm->me == 0)
-    error->warning(FLERR,"Fix group for fix plumed is not 'all'. "
-                   "Group will be ignored.");
+    error->warning(FLERR, "Fix group for fix plumed is not 'all'. Group will be ignored.");
 
 #if defined(__PLUMED_DEFAULT_KERNEL)
-  if (getenv("PLUMED_KERNEL") == nullptr)
-    platform::putenv(plumed_default_kernel);
+  if (getenv("PLUMED_KERNEL") == nullptr) platform::putenv(plumed_default_kernel);
 #endif
 
-  p=new PLMD::Plumed;
+  p = new PLMD::Plumed;
 
   // Check API version
 
-  int api_version=0;
-  p->cmd("getApiVersion",&api_version);
+  int api_version = 0;
+  p->cmd("getApiVersion", &api_version);
   if ((api_version < 5) || (api_version > 10))
-    error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. "
+    error->all(FLERR,
+               "Incompatible API version for PLUMED in fix plumed. "
                "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x, 2.9.x are tested and supported.");
 
 #if !defined(MPI_STUBS)
@@ -86,21 +80,19 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   // inter-partition communication
 
   if (universe->existflag == 1) {
-    int me;
     MPI_Comm inter_comm;
-    MPI_Comm_rank(world,&me);
 
     // Change MPI_COMM_WORLD to universe->uworld which seems more appropriate
 
-    MPI_Comm_split(universe->uworld,me,0,&inter_comm);
-    p->cmd("GREX setMPIIntracomm",&world);
-    if (me == 0) {
+    MPI_Comm_split(universe->uworld, comm->me, 0, &inter_comm);
+    p->cmd("GREX setMPIIntracomm", &world);
+    if (comm->me == 0) {
       // The inter-partition communicator is only defined for the root in
       //    each partition (a.k.a. world). This is due to the way in which
       //    it is defined inside plumed.
-      p->cmd("GREX setMPIIntercomm",&inter_comm);
+      p->cmd("GREX setMPIIntercomm", &inter_comm);
     }
-    p->cmd("GREX init",nullptr);
+    p->cmd("GREX init", nullptr);
   }
 
   // The general communicator is independent of the existence of partitions,
@@ -110,100 +102,103 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
 
   // plumed does not know about LAMMPS using the MPI STUBS library and will
   // fail if this is called under these circumstances
-  p->cmd("setMPIComm",&world);
+  p->cmd("setMPIComm", &world);
 #endif
 
   // Set up units
   // LAMMPS units wrt kj/mol - nm - ps
   // Set up units
 
-  if (strcmp(update->unit_style,"lj") == 0) {
+  if (strcmp(update->unit_style, "lj") == 0) {
     // LAMMPS units lj
     p->cmd("setNaturalUnits");
   } else {
 
     // Conversion factor from LAMMPS energy units to kJ/mol (units of PLUMED)
 
-    double energyUnits=1.0;
+    double energyUnits = 1.0;
 
     // LAMMPS units real :: kcal/mol;
 
-    if (strcmp(update->unit_style,"real") == 0) {
-      energyUnits=4.184;
+    if (strcmp(update->unit_style, "real") == 0) {
+      energyUnits = 4.184;
 
       // LAMMPS units metal :: eV;
 
-    } else if (strcmp(update->unit_style,"metal") == 0) {
-      energyUnits=96.48530749925792;
+    } else if (strcmp(update->unit_style, "metal") == 0) {
+      energyUnits = 96.48530749925792;
 
       // LAMMPS units si :: Joule;
 
-    } else if (strcmp(update->unit_style,"si") == 0) {
-      energyUnits=0.001;
+    } else if (strcmp(update->unit_style, "si") == 0) {
+      energyUnits = 0.001;
 
       // LAMMPS units cgs :: erg;
 
-    } else if (strcmp(update->unit_style,"cgs") == 0) {
-      energyUnits=6.0221418e13;
+    } else if (strcmp(update->unit_style, "cgs") == 0) {
+      energyUnits = 6.0221418e13;
 
       // LAMMPS units electron :: Hartree;
 
-    } else if (strcmp(update->unit_style,"electron") == 0) {
-      energyUnits=2625.5257;
+    } else if (strcmp(update->unit_style, "electron") == 0) {
+      energyUnits = 2625.5257;
 
-    } else error->all(FLERR,"Fix plumed cannot handle your choice of units");
+    } else
+      error->all(FLERR, "Fix plumed cannot handle {} units", update->unit_style);
 
     // Conversion factor from LAMMPS length units to nm (units of PLUMED)
 
-    double lengthUnits=0.1/force->angstrom;
+    double lengthUnits = 0.1 / force->angstrom;
 
     // Conversion factor from LAMMPS time unit to ps (units of PLUMED)
 
-    double timeUnits=0.001/force->femtosecond;
+    double timeUnits = 0.001 / force->femtosecond;
 
-    p->cmd("setMDEnergyUnits",&energyUnits);
-    p->cmd("setMDLengthUnits",&lengthUnits);
-    p->cmd("setMDTimeUnits",&timeUnits);
+    p->cmd("setMDEnergyUnits", &energyUnits);
+    p->cmd("setMDLengthUnits", &lengthUnits);
+    p->cmd("setMDTimeUnits", &timeUnits);
   }
 
   // Read fix parameters:
 
-  int next=0;
-  for (int i=3;i<narg;++i) {
-    if (!strcmp(arg[i],"outfile")) {
-      next=1;
-    } else if (next==1) {
+  int next = 0;
+  for (int i = 3; i < narg; ++i) {
+    if (!strcmp(arg[i], "outfile")) {
+      next = 1;
+    } else if (next == 1) {
       if (universe->existflag == 1) {
         // Each replica writes an independent log file
         //  with suffix equal to the replica id
-        p->cmd("setLogFile",fmt::format("{}.{}",arg[i],universe->iworld).c_str());
-        next=0;
+        p->cmd("setLogFile", fmt::format("{}.{}", arg[i], universe->iworld).c_str());
+        next = 0;
       } else {
         // partition option not used
-        p->cmd("setLogFile",arg[i]);
-        next=0;
+        p->cmd("setLogFile", arg[i]);
+        next = 0;
       }
-    } else if (!strcmp(arg[i],"plumedfile")) {
-      next=2;
-    } else if (next==2) {
-      p->cmd("setPlumedDat",arg[i]);
-      next=0;
-    } else error->all(FLERR,"Syntax error - use 'fix <fix-ID> plumed "
-                      "plumedfile plumed.dat outfile plumed.out' ");
+    } else if (!strcmp(arg[i], "plumedfile")) {
+      next = 2;
+    } else if (next == 2) {
+      p->cmd("setPlumedDat", arg[i]);
+      next = 0;
+    } else
+      error->all(FLERR,
+                 "Syntax error - use 'fix <fix-ID> plumed "
+                 "plumedfile plumed.dat outfile plumed.out' ");
   }
-  if (next==1) error->all(FLERR,"missing argument for outfile option");
-  if (next==2) error->all(FLERR,"missing argument for plumedfile option");
+  if (next == 1) error->all(FLERR, "missing argument for outfile option");
+  if (next == 2) error->all(FLERR, "missing argument for plumedfile option");
 
-  p->cmd("setMDEngine","LAMMPS");
+  p->cmd("setMDEngine", "LAMMPS");
 
   if (atom->natoms > MAXSMALLINT)
-    error->all(FLERR,"Fix plumed can only handle up to 2.1 billion atoms");
+    error->all(FLERR, "Fix plumed can only handle up to 2.1 billion atoms");
 
-  natoms=int(atom->natoms);
-  p->cmd("setNatoms",&natoms);
+  natoms = int(atom->natoms);
+  p->cmd("setNatoms", &natoms);
 
-  double dt=update->dt;
-  p->cmd("setTimestep",&dt);
+  double dt = update->dt;
+  p->cmd("setTimestep", &dt);
 
   extscalar = 1;
   scalar_flag = 1;
@@ -224,27 +219,24 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   id_press = utils::strdup("plmd_press");
   c_press = modify->add_compute(std::string(id_press) + " all pressure NULL virial");
 
-  for (int i = 0; i < modify->nfix; i++) {
-    const char * const check_style = modify->fix[i]->style;
+  for (const auto &fix : modify->get_fix_list()) {
+    const char *const check_style = fix->style;
 
     // There must be only one
 
-    if (strcmp(check_style,"plumed") == 0)
-      error->all(FLERR,"There must be only one instance of fix plumed");
+    if (strcmp(check_style, "plumed") == 0)
+      error->all(FLERR, "There must be only one instance of fix plumed");
 
     // Avoid conflict with fixes that define internal pressure computes.
     // See comment in the setup method
 
-    if (utils::strmatch(check_style,"^nph") ||
-        utils::strmatch(check_style,"^npt") ||
-        utils::strmatch(check_style,"^rigid/nph") ||
-        utils::strmatch(check_style,"^rigid/npt") ||
-        utils::strmatch(check_style,"^msst") ||
-        utils::strmatch(check_style,"^nphug") ||
-        utils::strmatch(check_style,"^ipi") ||
-        utils::strmatch(check_style,"^press/berendsen") ||
-        utils::strmatch(check_style,"^qbmsst"))
-      error->all(FLERR,"Fix plumed must be defined before any other fixes, "
+    if (utils::strmatch(check_style, "^nph") || utils::strmatch(check_style, "^npt") ||
+        utils::strmatch(check_style, "^rigid/nph") || utils::strmatch(check_style, "^rigid/npt") ||
+        utils::strmatch(check_style, "^msst") || utils::strmatch(check_style, "^nphug") ||
+        utils::strmatch(check_style, "^ipi") || utils::strmatch(check_style, "^press/berendsen") ||
+        utils::strmatch(check_style, "^qbmsst"))
+      error->all(FLERR,
+                 "Fix plumed must be defined before any other fixes, "
                  "that compute pressure internally");
   }
 }
@@ -273,13 +265,13 @@ int FixPlumed::setmask()
 
 void FixPlumed::init()
 {
-  if (utils::strmatch(update->integrate_style,"^respa"))
+  if (utils::strmatch(update->integrate_style, "^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   // This avoids nan pressure if compute_pressure is called
   // in a setup method
 
-  for (int i=0;i<6;i++) virial[i] = 0.;
+  for (int i = 0; i < 6; i++) virial[i] = 0.;
 }
 
 void FixPlumed::setup(int vflag)
@@ -293,10 +285,10 @@ void FixPlumed::setup(int vflag)
   // has to be executed first. This creates a race condition with the
   // setup method of fix_nh. This is why in the constructor I check if
   // nh fixes have already been called.
-  if (utils::strmatch(update->integrate_style,"^respa")) {
-    ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
-    post_force_respa(vflag,nlevels_respa-1,0);
-    ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
+  if (utils::strmatch(update->integrate_style, "^respa")) {
+    ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa - 1);
+    post_force_respa(vflag, nlevels_respa - 1, 0);
+    ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa - 1);
   } else {
     post_force(vflag);
   }
@@ -312,11 +304,10 @@ void FixPlumed::min_setup(int vflag)
 void FixPlumed::post_force(int /* vflag */)
 {
 
-  int update_gatindex=0;
+  int update_gatindex = 0;
 
   if (natoms != int(atom->natoms))
-    error->all(FLERR,"Fix plumed does not support simulations with varying "
-               "numbers of atoms");
+    error->all(FLERR, "Fix plumed does not support simulations with varying numbers of atoms");
 
   // Try to find out if the domain decomposition has been updated:
 
@@ -326,95 +317,97 @@ void FixPlumed::post_force(int /* vflag */)
     delete[] masses;
     delete[] gatindex;
 
-    nlocal=atom->nlocal;
-    gatindex=new int [nlocal];
-    masses=new double [nlocal];
-    charges=new double [nlocal];
-    update_gatindex=1;
+    nlocal = atom->nlocal;
+    gatindex = new int[nlocal];
+    masses = new double[nlocal];
+    charges = new double[nlocal];
+    update_gatindex = 1;
 
   } else {
 
-    for (int i=0;i<nlocal;i++) {
-      if (gatindex[i]!=atom->tag[i]-1) {
-        update_gatindex=1;
+    for (int i = 0; i < nlocal; i++) {
+      if (gatindex[i] != atom->tag[i] - 1) {
+        update_gatindex = 1;
         break;
       }
     }
   }
-  MPI_Allreduce(MPI_IN_PLACE,&update_gatindex,1,MPI_INT,MPI_SUM,world);
+  MPI_Allreduce(MPI_IN_PLACE, &update_gatindex, 1, MPI_INT, MPI_SUM, world);
 
   // In case it has been updated, rebuild the local mass/charges array
   // and tell plumed about the change:
 
   if (update_gatindex) {
-    for (int i=0;i<nlocal;i++) gatindex[i]=atom->tag[i]-1;
+    for (int i = 0; i < nlocal; i++) gatindex[i] = atom->tag[i] - 1;
     // Get masses
     if (atom->rmass_flag) {
-      for (int i=0;i<nlocal;i++) masses[i]=atom->rmass[i];
+      for (int i = 0; i < nlocal; i++) masses[i] = atom->rmass[i];
     } else {
-      for (int i=0;i<nlocal;i++) masses[i]=atom->mass[atom->type[i]];
+      for (int i = 0; i < nlocal; i++) masses[i] = atom->mass[atom->type[i]];
     }
     // Get charges
     if (atom->q_flag) {
-      for (int i=0;i<nlocal;i++) charges[i]=atom->q[i];
+      for (int i = 0; i < nlocal; i++) charges[i] = atom->q[i];
     } else {
-      for (int i=0;i<nlocal;i++) charges[i]=0.0;
+      for (int i = 0; i < nlocal; i++) charges[i] = 0.0;
     }
-    p->cmd("setAtomsNlocal",&nlocal);
-    p->cmd("setAtomsGatindex",gatindex);
+    p->cmd("setAtomsNlocal", &nlocal);
+    p->cmd("setAtomsGatindex", gatindex);
   }
 
-
   // set up local virial/box. plumed uses full 3x3 matrices
   double plmd_virial[3][3];
-  for (int i=0;i<3;i++) for (int j=0;j<3;j++) plmd_virial[i][j]=0.0;
+  for (int i = 0; i < 3; i++)
+    for (int j = 0; j < 3; j++) plmd_virial[i][j] = 0.0;
   double box[3][3];
-  for (int i=0;i<3;i++) for (int j=0;j<3;j++) box[i][j]=0.0;
-  box[0][0]=domain->h[0];
-  box[1][1]=domain->h[1];
-  box[2][2]=domain->h[2];
-  box[2][1]=domain->h[3];
-  box[2][0]=domain->h[4];
-  box[1][0]=domain->h[5];
+  for (int i = 0; i < 3; i++)
+    for (int j = 0; j < 3; j++) box[i][j] = 0.0;
+  box[0][0] = domain->h[0];
+  box[1][1] = domain->h[1];
+  box[2][2] = domain->h[2];
+  box[2][1] = domain->h[3];
+  box[2][0] = domain->h[4];
+  box[1][0] = domain->h[5];
 
   // Make initial of virial of this fix zero
   // The following line is very important, otherwise
   // the compute pressure will include
-  for (int i=0;i<6;++i) virial[i] = 0.;
+  for (int i = 0; i < 6; ++i) virial[i] = 0.;
 
   // local variable with timestep:
   if (update->ntimestep > MAXSMALLINT)
-    error->all(FLERR,"Fix plumed can only handle up to 2.1 billion timesteps");
-  int step=int(update->ntimestep);
+    error->all(FLERR, "Fix plumed can only handle up to 2.1 billion timesteps");
+  int step = int(update->ntimestep);
 
   // pass all pointers to plumed:
-  p->cmd("setStep",&step);
-  int plumedStopCondition=0;
-  p->cmd("setStopFlag",&plumedStopCondition);
-  p->cmd("setPositions",&atom->x[0][0]);
-  p->cmd("setBox",&box[0][0]);
-  p->cmd("setForces",&atom->f[0][0]);
-  p->cmd("setMasses",&masses[0]);
-  p->cmd("setCharges",&charges[0]);
-  p->cmd("getBias",&bias);
+  p->cmd("setStep", &step);
+  int plumedStopCondition = 0;
+  p->cmd("setStopFlag", &plumedStopCondition);
+  p->cmd("setPositions", &atom->x[0][0]);
+  p->cmd("setBox", &box[0][0]);
+  p->cmd("setForces", &atom->f[0][0]);
+  p->cmd("setMasses", &masses[0]);
+  p->cmd("setCharges", &charges[0]);
+  p->cmd("getBias", &bias);
 
   // Pass virial to plumed
   // If energy is needed plmd_virial is equal to LAMMPS' virial
   // If energy is not needed plmd_virial is initialized to zero
   // In the first case the virial will be rescaled and an extra term will be added
   // In the latter case only an extra term will be added
-  p->cmd("setVirial",&plmd_virial[0][0]);
+  p->cmd("setVirial", &plmd_virial[0][0]);
   p->cmd("prepareCalc");
 
-  plumedNeedsEnergy=0;
-  p->cmd("isEnergyNeeded",&plumedNeedsEnergy);
+  plumedNeedsEnergy = 0;
+  p->cmd("isEnergyNeeded", &plumedNeedsEnergy);
 
   // Pass potential energy and virial if needed
   double *virial_lmp;
   if (plumedNeedsEnergy) {
     // Error if tail corrections are included
     if (force->pair && force->pair->tail_flag && comm->me == 0)
-      error->warning(FLERR,"Tail corrections to the pair potential included."
+      error->warning(FLERR,
+                     "Tail corrections to the pair potential included."
                      " The energy cannot be biased correctly in this case."
                      " Remove the tail corrections by removing the"
                      " command: pair_modify tail yes");
@@ -426,20 +419,18 @@ void FixPlumed::post_force(int /* vflag */)
 
     // Divide energy by number of processes
     // Plumed wants it this way
-    int nprocs;
-    MPI_Comm_size(world,&nprocs);
-    pot_energy /= nprocs;
-    p->cmd("setEnergy",&pot_energy);
+    pot_energy /= comm->nprocs;
+    p->cmd("setEnergy", &pot_energy);
 
     // Compute pressure due to the virial (no kinetic energy term!)
     c_press->compute_vector();
     virial_lmp = c_press->vector;
 
     // Check if pressure is finite
-    if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1])
-        || !std::isfinite(virial_lmp[2]) || !std::isfinite(virial_lmp[3])
-        || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5]))
-      error->all(FLERR,"Non-numeric virial - Plumed cannot work with that");
+    if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1]) ||
+        !std::isfinite(virial_lmp[2]) || !std::isfinite(virial_lmp[3]) ||
+        !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5]))
+      error->all(FLERR, "Non-numeric virial - Plumed cannot work with that");
 
     // Convert pressure to virial per number of MPI processes
     // From now on all virials are divided by the number of MPI processes
@@ -451,14 +442,14 @@ void FixPlumed::post_force(int /* vflag */)
     } else {
       inv_volume = 1.0 / (domain->xprd * domain->yprd);
     }
-    for (int i=0;i<6;i++) virial_lmp[i] /= (inv_volume * nktv2p * nprocs);
+    for (int i = 0; i < 6; i++) virial_lmp[i] /= (inv_volume * nktv2p * comm->nprocs);
     // Convert virial from lammps to plumed representation
-    plmd_virial[0][0]=-virial_lmp[0];
-    plmd_virial[1][1]=-virial_lmp[1];
-    plmd_virial[2][2]=-virial_lmp[2];
-    plmd_virial[0][1]=-virial_lmp[3];
-    plmd_virial[0][2]=-virial_lmp[4];
-    plmd_virial[1][2]=-virial_lmp[5];
+    plmd_virial[0][0] = -virial_lmp[0];
+    plmd_virial[1][1] = -virial_lmp[1];
+    plmd_virial[2][2] = -virial_lmp[2];
+    plmd_virial[0][1] = -virial_lmp[3];
+    plmd_virial[0][2] = -virial_lmp[4];
+    plmd_virial[1][2] = -virial_lmp[5];
   }
   // do the real calculation:
   p->cmd("performCalc");
@@ -472,12 +463,12 @@ void FixPlumed::post_force(int /* vflag */)
   // The calculation of the pressure will be done by a compute pressure
   // and will include this contribution.
   if (plumedNeedsEnergy) {
-    virial[0] = -plmd_virial[0][0]-virial_lmp[0];
-    virial[1] = -plmd_virial[1][1]-virial_lmp[1];
-    virial[2] = -plmd_virial[2][2]-virial_lmp[2];
-    virial[3] = -plmd_virial[0][1]-virial_lmp[3];
-    virial[4] = -plmd_virial[0][2]-virial_lmp[4];
-    virial[5] = -plmd_virial[1][2]-virial_lmp[5];
+    virial[0] = -plmd_virial[0][0] - virial_lmp[0];
+    virial[1] = -plmd_virial[1][1] - virial_lmp[1];
+    virial[2] = -plmd_virial[2][2] - virial_lmp[2];
+    virial[3] = -plmd_virial[0][1] - virial_lmp[3];
+    virial[4] = -plmd_virial[0][2] - virial_lmp[4];
+    virial[5] = -plmd_virial[1][2] - virial_lmp[5];
   } else {
     virial[0] = -plmd_virial[0][0];
     virial[1] = -plmd_virial[1][1];
@@ -491,13 +482,13 @@ void FixPlumed::post_force(int /* vflag */)
   // such that the virial and energy are tallied.
   // This should be changed to something that triggers the
   // calculation only if plumed needs it.
-  c_pe->addstep(update->ntimestep+1);
-  c_press->addstep(update->ntimestep+1);
+  c_pe->addstep(update->ntimestep + 1);
+  c_press->addstep(update->ntimestep + 1);
 }
 
 void FixPlumed::post_force_respa(int vflag, int ilevel, int /* iloop */)
 {
-  if (ilevel == nlevels_respa-1) post_force(vflag);
+  if (ilevel == nlevels_respa - 1) post_force(vflag);
 }
 
 void FixPlumed::min_post_force(int vflag)
@@ -507,7 +498,7 @@ void FixPlumed::min_post_force(int vflag)
 
 void FixPlumed::reset_dt()
 {
-  error->all(FLERR,"Cannot change the time step when fix plumed is active");
+  error->all(FLERR, "Fix plumed is not compatible with changing the timestep");
 }
 
 double FixPlumed::compute_scalar()
@@ -517,35 +508,36 @@ double FixPlumed::compute_scalar()
 
 int FixPlumed::modify_param(int narg, char **arg)
 {
-  if (strcmp(arg[0],"pe") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+  if (strcmp(arg[0], "pe") == 0) {
+    if (narg < 2) error->all(FLERR, "Fix_modify pe requires an argument");
     modify->delete_compute(id_pe);
     delete[] id_pe;
     id_pe = utils::strdup(arg[1]);
 
     c_pe = modify->get_compute_by_id(id_pe);
-    if (!c_pe) error->all(FLERR,"Could not find fix_modify potential energy ID {}", id_pe);
+    if (!c_pe) error->all(FLERR, "Could not find fix_modify potential energy ID {}", id_pe);
 
     if (c_pe->peflag == 0)
-      error->all(FLERR,"Fix_modify compute pe ID {} does not compute potential energy", id_pe);
+      error->all(FLERR, "Fix_modify compute pe ID {} does not compute potential energy", id_pe);
     if (c_pe->igroup != 0 && comm->me == 0)
-      error->warning(FLERR,"Potential energy compute {} for fix PLUMED is not for group all", id_pe);
+      error->warning(FLERR, "Potential energy compute {} for fix PLUMED is not for group all",
+                     id_pe);
 
     return 2;
 
-  } else if (strcmp(arg[0],"press") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+  } else if (strcmp(arg[0], "press") == 0) {
+    if (narg < 2) error->all(FLERR, "Fix_modify press requires an argument");
     modify->delete_compute(id_press);
     delete[] id_press;
     id_press = utils::strdup(arg[1]);
 
     c_press = modify->get_compute_by_id(id_press);
-    if (!c_press) error->all(FLERR,"Could not find fix_modify compute pressure ID {}", id_press);
+    if (!c_press) error->all(FLERR, "Could not find fix_modify compute pressure ID {}", id_press);
 
     if (c_press->pressflag == 0)
-      error->all(FLERR,"Fix_modify compute pressure ID {} does not compute pressure", id_press);
+      error->all(FLERR, "Fix_modify compute pressure ID {} does not compute pressure", id_press);
     if (c_press->igroup != 0 && comm->me == 0)
-      error->warning(FLERR,"Virial for fix PLUMED is not for group all");
+      error->warning(FLERR, "Virial for fix PLUMED is not for group all");
 
     return 2;
   }
@@ -554,5 +546,5 @@ int FixPlumed::modify_param(int narg, char **arg)
 
 double FixPlumed::memory_usage()
 {
-  return double((8+8+4)*atom->nlocal);
+  return double((8 + 8 + 4) * atom->nlocal);
 }

From bf469b347e175e9977fc261268cd1630a9664a16 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 18 Sep 2024 20:51:12 -0400
Subject: [PATCH 090/336] add missing override

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

diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift.h b/src/EXTRA-MOLECULE/bond_harmonic_shift.h
index 68afc57bf7..425351d1b3 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift.h
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift.h
@@ -36,7 +36,7 @@ class BondHarmonicShift : public Bond {
   void write_data(FILE *) override;
   double single(int, double, int, int, double &) override;
   void born_matrix(int, double, int, int, double &, double &) override;
-  void *extract(const char *, int &);
+  void *extract(const char *, int &) override;
 
  protected:
   double *k, *r0, *r1;

From b1eefe71c786fda4369e2489c83468d3cc3e25d0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2024 04:53:04 -0400
Subject: [PATCH 091/336] add extract() method to bond style harmonic/shift/cut

---
 doc/src/fix_adapt.rst                         | 40 ++++++++++---------
 .../bond_harmonic_shift_cut.cpp               | 13 ++++++
 src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h  |  1 +
 3 files changed, 35 insertions(+), 19 deletions(-)

diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index 1943798160..7ed2e02db2 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -322,25 +322,27 @@ all types from 1 to :math:`N`.  A leading asterisk means all types from
 If :doc:`bond_style hybrid <bond_hybrid>` is used, *bstyle* should be a
 sub-style name. The bond styles that currently work with fix adapt are:
 
-+---------------------------------------------------+------------+------------+
-| :doc:`class2 <bond_class2>`                       | r0         | type bonds |
-+---------------------------------------------------+------------+------------+
-| :doc:`fene <bond_fene>`                           | k,r0       | type bonds |
-+---------------------------------------------------+------------+------------+
-| :doc:`fene/nm <bond_fene>`                        | k,r0       | type bonds |
-+---------------------------------------------------+------------+------------+
-| :doc:`gromos <bond_gromos>`                       | k,r0       | type bonds |
-+---------------------------------------------------+------------+------------+
-| :doc:`harmonic <bond_harmonic>`                   | k,r0       | type bonds |
-+---------------------------------------------------+------------+------------+
-| :doc:`harmonic/shift <bond_harmonic_shift>`       | k,r0,r1    | type bonds |
-+---------------------------------------------------+------------+------------+
-| :doc:`harmonic/restrain <bond_harmonic_restrain>` | k          | type bonds |
-+---------------------------------------------------+------------+------------+
-| :doc:`morse <bond_morse>`                         | r0         | type bonds |
-+---------------------------------------------------+------------+------------+
-| :doc:`nonlinear <bond_nonlinear>`                 | epsilon,r0 | type bonds |
-+---------------------------------------------------+------------+------------+
++-----------------------------------------------------+------------+------------+
+| :doc:`class2 <bond_class2>`                         | r0         | type bonds |
++-----------------------------------------------------+------------+------------+
+| :doc:`fene <bond_fene>`                             | k,r0       | type bonds |
++-----------------------------------------------------+------------+------------+
+| :doc:`fene/nm <bond_fene>`                          | k,r0       | type bonds |
++-----------------------------------------------------+------------+------------+
+| :doc:`gromos <bond_gromos>`                         | k,r0       | type bonds |
++-----------------------------------------------------+------------+------------+
+| :doc:`harmonic <bond_harmonic>`                     | k,r0       | type bonds |
++-----------------------------------------------------+------------+------------+
+| :doc:`harmonic/shift <bond_harmonic_shift>`         | k,r0,r1    | type bonds |
++-----------------------------------------------------+------------+------------+
+| :doc:`harmonic/shift/cut <bond_harmonic_shift_cut>` | k,r0,r1    | type bonds |
++-----------------------------------------------------+------------+------------+
+| :doc:`harmonic/restrain <bond_harmonic_restrain>`   | k          | type bonds |
++-----------------------------------------------------+------------+------------+
+| :doc:`morse <bond_morse>`                           | r0         | type bonds |
++-----------------------------------------------------+------------+------------+
+| :doc:`nonlinear <bond_nonlinear>`                   | epsilon,r0 | type bonds |
++-----------------------------------------------------+------------+------------+
 
 ----------
 
diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp
index ebcfdb0258..7e2212b899 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp
@@ -238,3 +238,16 @@ void BondHarmonicShiftCut::born_matrix(int type, double rsq, int /*i*/, int /*j*
   du2 = 2 * k[type];
   if (r > 0.0) du = du2 * dr;
 }
+
+/* ----------------------------------------------------------------------
+   return ptr to internal members upon request
+------------------------------------------------------------------------ */
+
+void *BondHarmonicShiftCut::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str, "k") == 0) return (void *) k;
+  if (strcmp(str, "r0") == 0) return (void *) r0;
+  if (strcmp(str, "r1") == 0) return (void *) r1;
+  return nullptr;
+}
diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h
index 09d6ab5330..5c7f7fca05 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h
@@ -36,6 +36,7 @@ class BondHarmonicShiftCut : public Bond {
   void write_data(FILE *) override;
   double single(int, double, int, int, double &) override;
   void born_matrix(int, double, int, int, double &, double &) override;
+  void *extract(const char *, int &) override;
 
  protected:
   double *k, *r0, *r1;

From 586e6bb410dc319d3f2b196994947a63ccefffbb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2024 04:55:49 -0400
Subject: [PATCH 092/336] must run apt-get update before installing packages to
 avoid failures

---
 .github/workflows/check-vla.yml        | 1 +
 .github/workflows/full-regression.yml  | 1 +
 .github/workflows/quick-regression.yml | 1 +
 .github/workflows/unittest-linux.yml   | 1 +
 4 files changed, 4 insertions(+)

diff --git a/.github/workflows/check-vla.yml b/.github/workflows/check-vla.yml
index 26f23cc33f..e4eb77e53e 100644
--- a/.github/workflows/check-vla.yml
+++ b/.github/workflows/check-vla.yml
@@ -27,6 +27,7 @@ jobs:
 
     - name: Install extra packages
       run: |
+        sudo apt-get update
         sudo apt-get install -y ccache \
                                 libeigen3-dev \
                                 libgsl-dev \
diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml
index 73e1803bb6..52baa32463 100644
--- a/.github/workflows/full-regression.yml
+++ b/.github/workflows/full-regression.yml
@@ -30,6 +30,7 @@ jobs:
 
     - name: Install extra packages
       run: |
+        sudo apt-get update
         sudo apt-get install -y ccache ninja-build libeigen3-dev \
                      libgsl-dev libcurl4-openssl-dev python3-dev \
                      mpi-default-bin mpi-default-dev
diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index 6174d57ec2..92b0890cb2 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -34,6 +34,7 @@ jobs:
 
     - name: Install extra packages
       run: |
+        sudo apt-get update
         sudo apt-get install -y ccache ninja-build libeigen3-dev \
                      libgsl-dev libcurl4-openssl-dev python3-dev \
                      mpi-default-bin mpi-default-dev
diff --git a/.github/workflows/unittest-linux.yml b/.github/workflows/unittest-linux.yml
index dcf495ccc0..3740421cd8 100644
--- a/.github/workflows/unittest-linux.yml
+++ b/.github/workflows/unittest-linux.yml
@@ -31,6 +31,7 @@ jobs:
 
     - name: Install extra packages
       run: |
+        sudo apt-get update
         sudo apt-get install -y ccache \
                                 libeigen3-dev \
                                 libgsl-dev \

From 6f10648d5f9de9e116deaf1659d0a4e71f6ca25f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2024 05:03:37 -0400
Subject: [PATCH 093/336] update unit test

---
 unittest/force-styles/tests/bond-harmonic_shift_cut.yaml | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
index 9406206497..ac451dbf9e 100644
--- a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
+++ b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
@@ -16,7 +16,10 @@ bond_coeff: ! |
   4 650.0 1.2 0.2
   5 450.0 1.0 0.0
 equilibrium: 5 1.5 1.1 1.3 1.2 1
-extract: ! ""
+extract: ! |
+  k 1
+  r0 1
+  r1 1
 natoms: 29
 init_energy: 0
 init_stress: ! |2-

From 11838801d6702e03039c9989772ceb49a1a5b4b1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2024 07:21:15 -0400
Subject: [PATCH 094/336] add extract() function to angle style cosine/squared

---
 doc/src/fix_adapt.rst                                | 12 +++++++-----
 src/MOLECULE/angle_cosine_squared.cpp                | 12 ++++++++++++
 src/MOLECULE/angle_cosine_squared.h                  |  1 +
 .../force-styles/tests/angle-cosine_squared.yaml     |  4 +++-
 4 files changed, 23 insertions(+), 6 deletions(-)

diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index 7ed2e02db2..29eea87e64 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -365,11 +365,13 @@ all types from 1 to :math:`N`.  A leading asterisk means all types from
 If :doc:`angle_style hybrid <angle_hybrid>` is used, *astyle* should be a
 sub-style name. The angle styles that currently work with fix adapt are:
 
-+------------------------------------+----------+-------------+
-| :doc:`harmonic <angle_harmonic>`   | k,theta0 | type angles |
-+------------------------------------+----------+-------------+
-| :doc:`cosine <angle_cosine>`       | k        | type angles |
-+------------------------------------+----------+-------------+
++-----------------------------------------------+----------+-------------+
+| :doc:`harmonic <angle_harmonic>`              | k,theta0 | type angles |
++-----------------------------------------------+----------+-------------+
+| :doc:`cosine <angle_cosine>`                  | k        | type angles |
++-----------------------------------------------+----------+-------------+
+| :doc:`cosine/squared <angle_cosine_squared>`  | k,theta0 | type angles |
++-----------------------------------------------+----------+-------------+
 
 Note that internally, theta0 is stored in radians, so the variable
 this fix uses to reset theta0 needs to generate values in radians.
diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp
index c6a9f50e66..0ce9d4a064 100644
--- a/src/MOLECULE/angle_cosine_squared.cpp
+++ b/src/MOLECULE/angle_cosine_squared.cpp
@@ -291,3 +291,15 @@ void AngleCosineSquared::born_matrix(int type, int i1, int i2, int i3, double &d
   du2 = 2 * k[type];
   du = du2 * dcostheta;
 }
+
+/* ----------------------------------------------------------------------
+   return ptr to internal members upon request
+------------------------------------------------------------------------ */
+
+void *AngleCosineSquared::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str, "k") == 0) return (void *) k;
+  if (strcmp(str, "theta0") == 0) return (void *) theta0;
+  return nullptr;
+}
diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h
index 48cd50ce02..8d01b55ace 100644
--- a/src/MOLECULE/angle_cosine_squared.h
+++ b/src/MOLECULE/angle_cosine_squared.h
@@ -36,6 +36,7 @@ class AngleCosineSquared : public Angle {
   void write_data(FILE *) override;
   double single(int, int, int, int) override;
   void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override;
+  void *extract(const char *, int &) override;
 
  protected:
   double *k, *theta0;
diff --git a/unittest/force-styles/tests/angle-cosine_squared.yaml b/unittest/force-styles/tests/angle-cosine_squared.yaml
index 9f3ceef385..472f1e57e0 100644
--- a/unittest/force-styles/tests/angle-cosine_squared.yaml
+++ b/unittest/force-styles/tests/angle-cosine_squared.yaml
@@ -16,7 +16,9 @@ angle_coeff: ! |
   3  50.0 120.0
   4 100.0 108.5
 equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
-extract: ! ""
+extract: |
+  k 1
+  theta0 1
 natoms: 29
 init_energy: 36.01162448576962
 init_stress: ! |2-

From 5e15eb69491f4983ea1c20e51334c82e2f93a7cc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 Sep 2024 00:17:06 -0400
Subject: [PATCH 095/336] add lammps_expand() method and make available in
 python

---
 python/lammps/core.py | 25 ++++++++++++++++++++++++
 src/library.cpp       | 45 +++++++++++++++++++++++++++++++++++++++++++
 src/library.h         |  2 ++
 3 files changed, 72 insertions(+)

diff --git a/python/lammps/core.py b/python/lammps/core.py
index 249b4719e0..508148594e 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -178,6 +178,9 @@ class lammps(object):
 
     self.lib.lammps_error.argtypes = [c_void_p, c_int, c_char_p]
 
+    self.lib.lammps_expand.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_expand.restype = c_char_p
+
     self.lib.lammps_file.argtypes = [c_void_p, c_char_p]
     self.lib.lammps_file.restype = None
 
@@ -613,6 +616,28 @@ class lammps(object):
 
   # -------------------------------------------------------------------------
 
+  def expand(self,line):
+    """Expand a single LAMMPS string like an input line
+
+    This is a wrapper around the :cpp:func:`lammps_expand`
+    function of the C-library interface.
+
+    :param cmd: a single lammps line
+    :type cmd:  string
+    :return: expanded string
+    :rtype: string
+    """
+    if line: newline = line.encode()
+    else: return None
+
+    with ExceptionCheck(self):
+      strptr = self.lib.lammps_expand(self.lmp, newline)
+      rval = strptr.decode()
+      return rval
+
+    return None
+  # -------------------------------------------------------------------------
+
   def file(self, path):
     """Read LAMMPS commands from a file.
 
diff --git a/src/library.cpp b/src/library.cpp
index 29cec30488..75d6fecc18 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -501,6 +501,51 @@ void lammps_error(void *handle, int error_type, const char *error_text)
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+/** expand a single LAMMPS input line from a string.
+ *
+\verbatim embed:rst
+
+This function tells LAMMPS to expand the string in *cmd* like it would process
+an input line fed to :cpp:func:`lammps_command` **without** executing it.
+The entire string is considered as command and need not have a
+(final) newline character.  Newline characters in the body of the
+string, however, will be treated as part of the command and will **not**
+start a second command.
+
+The function returns the expanded string in a new string buffer that
+must be freed with :cpp:func:`lammps_free` after use to avoid a memory leak.
+
+\endverbatim
+ *
+ * \param  handle  pointer to a previously created LAMMPS instance
+ * \param  cmd     string with a single LAMMPS input line
+ * \return         string with expanded line */
+
+char *lammps_expand(void *handle, const char *line)
+{
+  auto lmp = (LAMMPS *) handle;
+  char *copy, *work;
+  int n, maxcopy, maxwork;
+
+  if (!line) return nullptr;
+
+  BEGIN_CAPTURE
+  {
+    n = strlen(line) + 1;
+    copy = (char *) malloc(n * sizeof(char));
+    work = (char *) malloc(n * sizeof(char));
+    maxwork = maxcopy = n;
+    memcpy(copy, line, maxcopy);
+    lmp->input->substitute(copy, work, maxcopy, maxwork, 0);
+    free(work);
+  }
+  END_CAPTURE
+
+  return copy;
+}
+
 // ----------------------------------------------------------------------
 // Library functions to process commands
 // ----------------------------------------------------------------------
diff --git a/src/library.h b/src/library.h
index dbfd32a542..36e67470ae 100644
--- a/src/library.h
+++ b/src/library.h
@@ -133,6 +133,8 @@ void lammps_python_finalize();
 
 void lammps_error(void *handle, int error_type, const char *error_text);
 
+char *lammps_expand(void *handle, const char *line);
+
 /* ----------------------------------------------------------------------
  * Library functions to process commands
  * ---------------------------------------------------------------------- */

From 3905cfd0a6c3c7abc20e1f3bdf57f574cd73cf14 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 Sep 2024 00:21:52 -0400
Subject: [PATCH 096/336] avoid memory leak

---
 python/lammps/core.py | 19 ++++++++++++++-----
 1 file changed, 14 insertions(+), 5 deletions(-)

diff --git a/python/lammps/core.py b/python/lammps/core.py
index 508148594e..30df44f050 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -19,8 +19,8 @@ from __future__ import print_function
 import os
 import sys
 from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast, sizeof, \
-  create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, pythonapi, \
-  pointer
+  create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, c_char,    \
+  pythonapi, pointer
 from os.path import dirname, abspath, join
 from inspect import getsourcefile
 
@@ -179,7 +179,7 @@ class lammps(object):
     self.lib.lammps_error.argtypes = [c_void_p, c_int, c_char_p]
 
     self.lib.lammps_expand.argtypes = [c_void_p, c_char_p]
-    self.lib.lammps_expand.restype = c_char_p
+    self.lib.lammps_expand.restype = POINTER(c_char)
 
     self.lib.lammps_file.argtypes = [c_void_p, c_char_p]
     self.lib.lammps_file.restype = None
@@ -632,8 +632,17 @@ class lammps(object):
 
     with ExceptionCheck(self):
       strptr = self.lib.lammps_expand(self.lmp, newline)
-      rval = strptr.decode()
-      return rval
+      rval = strptr[0]
+      if rval == b'\0':
+        rval = None
+      else:
+        i = 1
+        while strptr[i] != b'\0':
+          rval += strptr[i]
+          i = i + 1
+      self.lib.lammps_free(strptr)
+      if rval:
+        return rval.decode('utf-8')
 
     return None
   # -------------------------------------------------------------------------

From 95afe40f551b4ee63251bddb33cad169f0f7b498 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 Sep 2024 03:46:36 -0400
Subject: [PATCH 097/336] add lammps_expand() to Fortran wrapper

---
 fortran/lammps.f90 | 33 ++++++++++++++++++++++++++++-----
 1 file changed, 28 insertions(+), 5 deletions(-)

diff --git a/fortran/lammps.f90 b/fortran/lammps.f90
index a2f28073e5..1cc6992c27 100644
--- a/fortran/lammps.f90
+++ b/fortran/lammps.f90
@@ -100,6 +100,7 @@ MODULE LIBLAMMPS
   CONTAINS
     PROCEDURE :: close                  => lmp_close
     PROCEDURE :: error                  => lmp_error
+    PROCEDURE :: expand                 => lmp_expand
     PROCEDURE :: file                   => lmp_file
     PROCEDURE :: command                => lmp_command
     PROCEDURE :: commands_list          => lmp_commands_list
@@ -410,6 +411,14 @@ MODULE LIBLAMMPS
       TYPE(c_ptr), VALUE :: error_text
     END SUBROUTINE lammps_error
 
+    FUNCTION lammps_expand(handle, line) BIND(C)
+      IMPORT :: c_ptr
+      IMPLICIT NONE
+      TYPE(c_ptr), INTENT(IN), VALUE :: handle
+      TYPE(c_ptr), INTENT(IN), VALUE :: line
+      TYPE(c_ptr) :: lammps_expand
+    END FUNCTION lammps_expand
+
     SUBROUTINE lammps_file(handle, filename) BIND(C)
       IMPORT :: c_ptr
       IMPLICIT NONE
@@ -1107,10 +1116,24 @@ CONTAINS
     CALL lammps_free(str)
   END SUBROUTINE lmp_error
 
+  ! equivalent function to lammps_expand()
+  FUNCTION lmp_expand(self, line)
+    CLASS(lammps), INTENT(IN) :: self
+    CHARACTER(len=*), INTENT(IN) :: line
+    TYPE(c_ptr) :: str, res
+    CHARACTER(len=:), ALLOCATABLE :: lmp_expand
+
+    str = f2c_string(line)
+    res = lammps_expand(self%handle, str)
+    CALL lammps_free(str)
+    lmp_expand = c2f_string(res)
+    CALL lammps_free(res)
+  END FUNCTION lmp_expand
+
   ! equivalent function to lammps_file()
   SUBROUTINE lmp_file(self, filename)
     CLASS(lammps), INTENT(IN) :: self
-    CHARACTER(len=*) :: filename
+    CHARACTER(len=*), INTENT(IN) :: filename
     TYPE(c_ptr) :: str
 
     str = f2c_string(filename)
@@ -1121,7 +1144,7 @@ CONTAINS
   ! equivalent function to lammps_command()
   SUBROUTINE lmp_command(self, cmd)
     CLASS(lammps), INTENT(IN) :: self
-    CHARACTER(len=*) :: cmd
+    CHARACTER(len=*), INTENT(IN) :: cmd
     TYPE(c_ptr) :: str
 
     str = f2c_string(cmd)
@@ -1155,7 +1178,7 @@ CONTAINS
   ! equivalent function to lammps_commands_string()
   SUBROUTINE lmp_commands_string(self, str)
     CLASS(lammps), INTENT(IN) :: self
-    CHARACTER(len=*) :: str
+    CHARACTER(len=*), INTENT(IN) :: str
     TYPE(c_ptr) :: tmp
 
     tmp = f2c_string(str)
@@ -1173,7 +1196,7 @@ CONTAINS
   ! equivalent function to lammps_get_thermo
   REAL(c_double) FUNCTION lmp_get_thermo(self,name)
     CLASS(lammps), INTENT(IN) :: self
-    CHARACTER(LEN=*) :: name
+    CHARACTER(LEN=*), INTENT(IN) :: name
     TYPE(c_ptr) :: Cname
 
     Cname = f2c_string(name)
@@ -1185,7 +1208,7 @@ CONTAINS
   FUNCTION lmp_last_thermo(self,what,index) RESULT(thermo_data)
     CLASS(lammps), INTENT(IN), TARGET :: self
     CHARACTER(LEN=*), INTENT(IN) :: what
-    INTEGER :: index
+    INTEGER, INTENT(IN) :: index
     INTEGER(c_int) :: idx
     TYPE(lammps_data) :: thermo_data, type_data
     INTEGER(c_int) :: datatype

From 3902215018a9d65c6d8a4ea190158ecb79bb1a92 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 Sep 2024 03:56:19 -0400
Subject: [PATCH 098/336] add lammps_expand to plugin wrapper

---
 examples/COUPLE/plugin/liblammpsplugin.c | 1 +
 examples/COUPLE/plugin/liblammpsplugin.h | 1 +
 2 files changed, 2 insertions(+)

diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c
index c8a38c21e4..5b1308a5cc 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.c
+++ b/examples/COUPLE/plugin/liblammpsplugin.c
@@ -81,6 +81,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(python_finalize);
 
   ADDSYM(error);
+  ADDSYM(expand);
 
   ADDSYM(file);
   ADDSYM(command);
diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h
index b444f75215..b2df98d630 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.h
+++ b/examples/COUPLE/plugin/liblammpsplugin.h
@@ -126,6 +126,7 @@ struct _liblammpsplugin {
   void (*python_finalize)();
 
   void (*error)(void *, int, const char *);
+  char *(*expand)(void *, const char *);
 
   void (*file)(void *, const char *);
   char *(*command)(void *, const char *);

From e35a00258e28b9253312da4a263124d0cea8fc8e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 Sep 2024 03:56:36 -0400
Subject: [PATCH 099/336] add lammps_expand() to swig interface file

---
 tools/swig/lammps.i | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i
index 11f5a270a1..119edc4367 100644
--- a/tools/swig/lammps.i
+++ b/tools/swig/lammps.i
@@ -106,6 +106,7 @@ extern void   lammps_mpi_finalize();
 extern void   lammps_kokkos_finalize();
 extern void   lammps_python_finalize();
 extern void   lammps_error(void *handle, int error_type, const char *error_text);
+extern char  *lammps_expand(void *handle, const char *line);
 
 extern void   lammps_file(void *handle, const char *file);
 extern char  *lammps_command(void *handle, const char *cmd);
@@ -296,6 +297,7 @@ extern void   lammps_mpi_finalize();
 extern void   lammps_kokkos_finalize();
 extern void   lammps_python_finalize();
 extern void   lammps_error(void *handle, int error_type, const char *error_text);
+extern char  *lammps_expand(void *handle, const char *line);
 
 extern void   lammps_file(void *handle, const char *file);
 extern char  *lammps_command(void *handle, const char *cmd);

From 958f2ae58b6018445822f671b2dbdf87d077653b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 Sep 2024 03:57:12 -0400
Subject: [PATCH 100/336] add tests for library interface and python

---
 unittest/c-library/test_library_objects.cpp | 20 ++++++++++++++++++++
 unittest/python/python-commands.py          | 10 ++++++++++
 2 files changed, 30 insertions(+)

diff --git a/unittest/c-library/test_library_objects.cpp b/unittest/c-library/test_library_objects.cpp
index 9d30492be3..a175952dfd 100644
--- a/unittest/c-library/test_library_objects.cpp
+++ b/unittest/c-library/test_library_objects.cpp
@@ -213,3 +213,23 @@ TEST_F(LibraryObjects, variables)
 
     LAMMPS_NS::platform::unlink("test_variable.file");
 }
+
+TEST_F(LibraryObjects, expand)
+{
+    ::testing::internal::CaptureStdout();
+    lammps_command(lmp, "variable one    index     1 2 3 4");
+    lammps_command(lmp, "variable two    equal     2");
+    lammps_command(lmp, "variable three  string    three");
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    char *ptr = lammps_expand(lmp, "xx_$(4+5)_$(PI) ${one}-${two}-${three}");
+    EXPECT_NE(ptr, nullptr);
+    EXPECT_THAT((char *)ptr, StrEq("xx_9_3.141592653589793116 1-2-three"));
+    lammps_free(ptr);
+
+    ptr = lammps_expand(lmp, "'xx_$(4+5)_$(PI) ${one}-${two}-${three}'");
+    EXPECT_NE(ptr, nullptr);
+    EXPECT_THAT((char *)ptr, StrEq("'xx_$(4+5)_$(PI) ${one}-${two}-${three}'"));
+    lammps_free(ptr);
+}
diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py
index b1432e67b9..2066514318 100644
--- a/unittest/python/python-commands.py
+++ b/unittest/python/python-commands.py
@@ -528,6 +528,16 @@ create_atoms 1 single &
         self.assertEqual(a[0], x[0]*x[0]+x[1]*x[1]+x[2]*x[2])
         self.assertEqual(a[1], x[3]*x[3]+x[4]*x[4]+x[5]*x[5])
 
+    def test_expand(self):
+        self.lmp.command("variable one    index     1 2 3 4");
+        self.lmp.command("variable two    equal     2");
+        self.lmp.command("variable three  string    three");
+
+        expanded = self.lmp.expand("xx_$(4+5)_$(PI) ${one}-${two}-${three}")
+        self.assertEqual(expanded, "xx_9_3.141592653589793116 1-2-three")
+        expanded = self.lmp.expand("'xx_$(4+5)_$(PI) ${one}-${two}-${three}'")
+        self.assertEqual(expanded, "'xx_$(4+5)_$(PI) ${one}-${two}-${three}'")
+
     def test_get_thermo(self):
         self.lmp.command("units lj")
         self.lmp.command("atom_style atomic")

From 29fce19c195dec300e67fc3b2f4849598fb09a0a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 Sep 2024 11:53:41 -0400
Subject: [PATCH 101/336] support typelabels for parsing xyz file with
 non-numeric types

---
 src/reader_xyz.cpp | 63 +++++++++++++++++++++++++---------------------
 1 file changed, 34 insertions(+), 29 deletions(-)

diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 216651455b..0a6da13dba 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -18,8 +18,10 @@
 
 #include "reader_xyz.h"
 
-#include "memory.h"
+#include "atom.h"
 #include "error.h"
+#include "memory.h"
+#include "tokenizer.h"
 
 using namespace LAMMPS_NS;
 
@@ -166,43 +168,46 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin
 
 void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
 {
-  int i,m,rv;
+  int i,m;
   char *eof;
   int mytype;
   double myx, myy, myz;
 
-  for (i = 0; i < n; i++) {
-    eof = fgets(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file");
+  try {
+    for (i = 0; i < n; i++) {
+      eof = fgets(line,MAXLINE,fp);
+      if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file");
 
-    ++nid;
-    rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz);
-    if (rv != 3) error->one(FLERR,"Dump file is incorrectly formatted");
+      ++nid;
 
-    // XXX: we could insert an element2type translation here
-    // XXX: for now we flag unrecognized types as type 0,
-    // XXX: which should trigger an error, if LAMMPS uses it.
-    mytype = std::stoi(line);
+      auto values = ValueTokenizer(line);
+      mytype = utils::expand_type_int(FLERR, values.next_string(), Atom::ATOM, lmp);
+      myx = values.next_double();
+      myy = values.next_double();
+      myz = values.next_double();
 
-    for (m = 0; m < nfield; m++) {
-      switch (fieldindex[m]) {
-      case X:
-        fields[i][m] = myx;
-        break;
-      case Y:
-        fields[i][m] = myy;
-        break;
-      case Z:
-        fields[i][m] = myz;
-        break;
-      case ID:
-        fields[i][m] = nid;
-        break;
-      case TYPE:
-        fields[i][m] = mytype;
-        break;
+      for (m = 0; m < nfield; m++) {
+        switch (fieldindex[m]) {
+        case X:
+          fields[i][m] = myx;
+          break;
+        case Y:
+          fields[i][m] = myy;
+          break;
+        case Z:
+          fields[i][m] = myz;
+          break;
+        case ID:
+          fields[i][m] = nid;
+          break;
+        case TYPE:
+          fields[i][m] = mytype;
+          break;
+        }
       }
     }
+  } catch (TokenizerException &e) {
+    error->one(FLERR, "Error reading xyz file: {}", e.what());
   }
 }
 

From d16d74455007f8db78b39daf05240a2dfff07392 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 Sep 2024 12:12:27 -0400
Subject: [PATCH 102/336] enable and apply clang-format

---
 src/reader_xyz.cpp | 80 +++++++++++++++++++++-------------------------
 1 file changed, 37 insertions(+), 43 deletions(-)

diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 0a6da13dba..085bd807f1 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -25,7 +24,7 @@
 
 using namespace LAMMPS_NS;
 
-static constexpr int MAXLINE = 1024;        // max line length in dump file
+static constexpr int MAXLINE = 1024;    // max line length in dump file
 
 /* ---------------------------------------------------------------------- */
 
@@ -52,22 +51,21 @@ ReaderXYZ::~ReaderXYZ()
 
 int ReaderXYZ::read_time(bigint &ntimestep)
 {
-  char *eof = fgets(line,MAXLINE,fp);
+  char *eof = fgets(line, MAXLINE, fp);
   if (eof == nullptr) return 1;
 
   // first line has to have the number of atoms
   // truncate the string to the first whitespace,
   //   so force->bnumeric() does not hiccup
 
-  for (int i=0; (i < MAXLINE) && (eof[i] != '\0'); ++i) {
+  for (int i = 0; (i < MAXLINE) && (eof[i] != '\0'); ++i) {
     if (eof[i] == '\n' || eof[i] == '\r' || eof[i] == ' ' || eof[i] == '\t') {
       eof[i] = '\0';
       break;
     }
   }
-  natoms = utils::bnumeric(FLERR,line,false,lmp);
-  if (natoms < 1)
-    error->one(FLERR,"Dump file is incorrectly formatted");
+  natoms = utils::bnumeric(FLERR, line, false, lmp);
+  if (natoms < 1) error->one(FLERR, "Dump file is incorrectly formatted");
 
   // skip over comment/title line
 
@@ -95,8 +93,8 @@ void ReaderXYZ::skip()
   bigint nchunk;
   bigint nremain = natoms;
   while (nremain) {
-    nchunk = MIN(nremain,MAXSMALLINT);
-    read_lines((int)nchunk);
+    nchunk = MIN(nremain, MAXSMALLINT);
+    read_lines((int) nchunk);
     nremain -= nchunk;
   }
 }
@@ -115,11 +113,10 @@ void ReaderXYZ::skip()
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclinic*/,
-                              int fieldinfo, int nfield,
-                              int *fieldtype, char **/*fieldlabel*/,
-                              int scaleflag, int wrapflag, int &fieldflag,
-                              int &xflag, int &yflag, int &zflag)
+bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int & /*triclinic*/,
+                              int fieldinfo, int nfield, int *fieldtype, char ** /*fieldlabel*/,
+                              int scaleflag, int wrapflag, int &fieldflag, int &xflag, int &yflag,
+                              int &zflag)
 {
 
   nid = 0;
@@ -132,24 +129,21 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin
 
   if (!fieldinfo) return natoms;
 
-  memory->create(fieldindex,nfield,"read_dump:fieldindex");
+  memory->create(fieldindex, nfield, "read_dump:fieldindex");
 
   // for xyz we know nothing about the style of coordinates,
   // so caller has to set the proper flags
 
-  xflag = 2*scaleflag + wrapflag + 1;
-  yflag = 2*scaleflag + wrapflag + 1;
-  zflag = 2*scaleflag + wrapflag + 1;
+  xflag = 2 * scaleflag + wrapflag + 1;
+  yflag = 2 * scaleflag + wrapflag + 1;
+  zflag = 2 * scaleflag + wrapflag + 1;
 
   // copy fieldtype list for supported fields
 
   fieldflag = 0;
   for (int i = 0; i < nfield; i++) {
-    if ( (fieldtype[i] == X) ||
-         (fieldtype[i] == Y) ||
-         (fieldtype[i] == Z) ||
-         (fieldtype[i] == ID) ||
-         (fieldtype[i] == TYPE)) {
+    if ((fieldtype[i] == X) || (fieldtype[i] == Y) || (fieldtype[i] == Z) || (fieldtype[i] == ID) ||
+        (fieldtype[i] == TYPE)) {
       fieldindex[i] = fieldtype[i];
     } else {
       fieldflag = 1;
@@ -168,15 +162,15 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin
 
 void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
 {
-  int i,m;
+  int i, m;
   char *eof;
   int mytype;
   double myx, myy, myz;
 
   try {
     for (i = 0; i < n; i++) {
-      eof = fgets(line,MAXLINE,fp);
-      if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file");
+      eof = fgets(line, MAXLINE, fp);
+      if (eof == nullptr) error->one(FLERR, "Unexpected end of dump file");
 
       ++nid;
 
@@ -188,21 +182,21 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
 
       for (m = 0; m < nfield; m++) {
         switch (fieldindex[m]) {
-        case X:
-          fields[i][m] = myx;
-          break;
-        case Y:
-          fields[i][m] = myy;
-          break;
-        case Z:
-          fields[i][m] = myz;
-          break;
-        case ID:
-          fields[i][m] = nid;
-          break;
-        case TYPE:
-          fields[i][m] = mytype;
-          break;
+          case X:
+            fields[i][m] = myx;
+            break;
+          case Y:
+            fields[i][m] = myy;
+            break;
+          case Z:
+            fields[i][m] = myz;
+            break;
+          case ID:
+            fields[i][m] = nid;
+            break;
+          case TYPE:
+            fields[i][m] = mytype;
+            break;
         }
       }
     }
@@ -221,6 +215,6 @@ void ReaderXYZ::read_lines(int n)
 {
   char *eof = nullptr;
   if (n <= 0) return;
-  for (int i = 0; i < n; i++) eof = fgets(line,MAXLINE,fp);
-  if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file");
+  for (int i = 0; i < n; i++) eof = fgets(line, MAXLINE, fp);
+  if (eof == nullptr) error->one(FLERR, "Unexpected end of dump file");
 }

From 061c80104ab3c914bad082b69c64fbd86da36a2a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 Sep 2024 12:24:41 -0400
Subject: [PATCH 103/336] add docs to mention using a type labels for xyz files
 with string labels

---
 doc/src/read_dump.rst | 19 ++++++++++++-------
 1 file changed, 12 insertions(+), 7 deletions(-)

diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst
index 59d6cca78d..f912390b10 100644
--- a/doc/src/read_dump.rst
+++ b/doc/src/read_dump.rst
@@ -230,13 +230,18 @@ will then have a label corresponding to the fix-ID rather than "x" or
 "xs".  The *label* keyword can also be used to specify new column
 labels for fields *id* and *type*\ .
 
-For dump files in *xyz* format, only the *x*, *y*, and *z* fields are
-supported.  The dump file does not store atom IDs, so these are
-assigned consecutively to the atoms as they appear in the dump file,
-starting from 1.  Thus you should ensure that order of atoms is
-consistent from snapshot to snapshot in the XYZ dump file.  See
-the :doc:`dump_modify sort <dump_modify>` command if the XYZ dump file
-was written by LAMMPS.
+For dump files in *xyz* format, only the *type*, *x*, *y*, and *z*
+fields are supported.  If the atoms have an integer number as label
+(like when they are created with default setting by :doc:`dump style
+<dump>` *xyz*), that number will be used at atom type. The the atom
+label is a string, it is required that a map is created using the
+:doc:`labelmap command <labelmap>` that maps those labels to the
+(numeric) atom types that LAMMPS uses.  The xyz format dump file does
+not store atom IDs, so these are assigned consecutively to the atoms as
+they appear in the dump file, starting from 1.  Thus you should ensure
+that order of atoms is consistent from snapshot to snapshot in the XYZ
+dump file.  See the :doc:`dump_modify sort <dump_modify>` command if the
+XYZ dump file was written by LAMMPS.
 
 For dump files in *molfile* format, the *x*, *y*, *z*, *vx*, *vy*, and
 *vz* fields can be specified.  However, not all molfile formats store

From 12b67e0fd1c96295dc4766c96d6d7bbb250d4c30 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 Sep 2024 17:48:17 -0400
Subject: [PATCH 104/336] update ASPHERE/line example to follow conventions and
 avoid crashes.

---
 examples/ASPHERE/line/in.line                 |   6 +-
 examples/ASPHERE/line/in.line.srd             |  22 +-
 examples/ASPHERE/line/log.1Feb14.line.g++.8   | 213 ----------
 .../ASPHERE/line/log.1Feb14.line.srd.g++.8    | 244 ------------
 examples/ASPHERE/line/log.21Sep24.line.g++.1  | 189 +++++++++
 examples/ASPHERE/line/log.21Sep24.line.g++.4  | 189 +++++++++
 .../ASPHERE/line/log.21Sep24.line.srd.g++.1   | 363 ++++++++++++++++++
 .../ASPHERE/line/log.21Sep24.line.srd.g++.4   | 363 ++++++++++++++++++
 .../ASPHERE/line/log.21Sep24.line.srd.g++.8   | 323 ++++++++++++++++
 9 files changed, 1441 insertions(+), 471 deletions(-)
 delete mode 100644 examples/ASPHERE/line/log.1Feb14.line.g++.8
 delete mode 100644 examples/ASPHERE/line/log.1Feb14.line.srd.g++.8
 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.g++.1
 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.g++.4
 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.srd.g++.1
 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.srd.g++.4
 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.srd.g++.8

diff --git a/examples/ASPHERE/line/in.line b/examples/ASPHERE/line/in.line
index f4c672f19c..8d2678aded 100644
--- a/examples/ASPHERE/line/in.line
+++ b/examples/ASPHERE/line/in.line
@@ -13,11 +13,11 @@ neigh_modify    delay 0 every 1 check yes
 neigh_modify    exclude molecule/intra all
 
 pair_style      line/lj 2.5
-pair_coeff      * * 1.0 1.0 1.0 0.25 2.5
+pair_coeff      * * 0.25 0.25 1.0 0.25 2.5
 
 fix             2 all rigid molecule langevin 2.0 2.0 1.0 492983
 
-fix             3 all deform 1 x scale 0.3 y scale 0.3
+fix             3 all deform 5 x scale 0.8 y scale 0.8
 fix             4 all enforce2d
 
 compute         10 all property/atom end1x end1y end2x end2y
@@ -26,7 +26,7 @@ compute         10 all property/atom end1x end1y end2x end2y
 #dump           2 all custom 500 dump1.line id type &
 #               c_10[1] c_10[2] c_10[3] c_10[4]
 
-timestep        0.004
+timestep        0.001
 
 compute         1 all erotate/asphere
 compute         2 all ke
diff --git a/examples/ASPHERE/line/in.line.srd b/examples/ASPHERE/line/in.line.srd
index 6a99ce6bb1..c5eb4d2b73 100644
--- a/examples/ASPHERE/line/in.line.srd
+++ b/examples/ASPHERE/line/in.line.srd
@@ -21,10 +21,10 @@ set             group small mass 0.01
 # delete overlaps
 # must set 1-2 cutoff to non-zero value
 
-pair_style      lj/cut 1.5
+pair_style      lj/cut  1.5
 pair_coeff      1 1 1.0 1.0
 pair_coeff      2 2 0.0 1.0 0.0
-pair_coeff      1 2 0.0 1.0
+pair_coeff      1 2 1.0 1.0
 
 delete_atoms    overlap 1.5 small big
 
@@ -34,7 +34,7 @@ reset_timestep  0
 
 velocity        small create 1.44 87287 loop geom
 
-neighbor        0.3 multi
+neighbor        0.8 multi
 neigh_modify    delay 0 every 1 check yes
 neigh_modify    exclude molecule/intra big include big
 
@@ -44,21 +44,21 @@ neigh_modify    include big
 # no pairwise interactions with small particles
 
 pair_style      line/lj 2.5
-pair_coeff      1 1 1.0 1.0 1.0 1.0 2.5
-pair_coeff      2 2 0.0 0.0 0.0 1.0 0.0
-pair_coeff      1 2 1.0 0.0 0.0 1.0 0.0
+pair_coeff      1 1 1.0  1.0 1.0 1.0 2.5
+pair_coeff      2 2 0.0  0.0 0.0 1.0 0.0
+pair_coeff      1 2 1.0  0.2 1.0 0.2 2.5
 
 # use fix SRD to push small particles out from inside big ones
 # if comment out, big particles won't see SRD particles
 
-timestep        0.001
+timestep        0.0001
 
 fix             1 big rigid molecule
 fix             2 small srd 20 big 1.0 0.25 49894 &
                 search 0.2 cubic warn 0.0001 shift yes 49829 &
                 overlap yes collision noslip
 
-fix             3 all deform 1 x scale 0.35 y scale 0.35
+fix             3 all deform 1 x scale 1.25 y scale 1.25
 fix             4 all enforce2d
 
 # diagnostics
@@ -96,12 +96,12 @@ change_box      all triclinic
 
 fix             2 small srd 20 big 1.0 0.25 49894 &
                 search 0.2 cubic warn 0.0001 shift yes 49829 &
-                overlap yes collision noslip tstat yes
+                overlap yes collision noslip #tstat yes
 
 #dump           1 all custom 500 dump2.atom.srd id type x y z ix iy iz
 #dump           2 all custom 500 dump2.line.srd id type &
 #               c_10[1] c_10[2] c_10[3] c_10[4]
 
-fix             3 all deform 1 xy erate 0.05 units box remap v
+fix             3 all deform 1 xy erate 0.0002 units box remap v
 
-run             40000
+run             30000
diff --git a/examples/ASPHERE/line/log.1Feb14.line.g++.8 b/examples/ASPHERE/line/log.1Feb14.line.g++.8
deleted file mode 100644
index a3eb6f7791..0000000000
--- a/examples/ASPHERE/line/log.1Feb14.line.g++.8
+++ /dev/null
@@ -1,213 +0,0 @@
-LAMMPS (1 Feb 2014)
-# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
-
-units		lj
-atom_style	line
-dimension	2
-
-read_data	data.line
-  orthogonal box = (-22.5539 -22.5539 -0.5) to (22.5539 22.5539 0.5)
-  4 by 2 by 1 MPI processor grid
-  reading atoms ...
-  350 atoms
-  350 lines
-
-velocity	all create 1.44 320984 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-neigh_modify	exclude molecule all
-
-pair_style	line/lj 2.5
-pair_coeff	* * 1.0 0.25
-
-fix		2 all rigid molecule langevin 2.0 2.0 1.0 492983
-100 rigid bodies with 350 atoms
-
-fix		3 all deform 1 x scale 0.3 y scale 0.3
-fix		4 all enforce2d
-
-compute		10 all property/atom end1x end1y end2x end2y
-
-#dump		1 all custom 500 dump1.atom id type x y z ix iy iz
-#dump		2 all custom 500 dump1.line id type #		c_10[1] c_10[2] c_10[3] c_10[4]
-
-timestep	0.004
-
-compute		1 all erotate/asphere
-compute		2 all ke
-compute		3 all pe
-variable	toteng equal (c_1+c_2+c_3)/atoms
-
-thermo		1000
-thermo_style	custom step temp f_2 pe ke c_1 c_2 c_3 v_toteng
-
-run		10000
-Memory usage per processor = 2.6072 Mbytes
-Step Temp 2 PotEng KinEng 1 2 3 toteng 
-       0            0    1.2780105            0           -0  0.037823677   0.50989511            0   0.54771879 
-    1000            0    1.9896906  -0.13333756           -0   0.12630626   0.72641827  -0.13333756   0.71938697 
-    2000            0    2.0408541  -0.24906647           -0   0.13199238   0.74265938  -0.24906647   0.62558529 
-    3000            0    1.9921323  -0.39759798           -0   0.11671173   0.73705927  -0.39759798   0.45617302 
-    4000            0    2.1392159  -0.36475197           -0   0.11923802    0.7975688  -0.36475197   0.55205485 
-    5000            0     2.139715  -0.52582091           -0   0.15846417   0.75855653  -0.52582091   0.39119979 
-    6000            0    2.1313904  -0.65532027           -0   0.11090422   0.80254883  -0.65532027   0.25813278 
-    7000            0    1.9416614  -0.81322598           -0   0.11722471   0.71491587  -0.81322598  0.018914608 
-    8000            0    1.9388183   -1.0581149           -0   0.10142762   0.72949452   -1.0581149  -0.22719275 
-    9000            0    2.2830265    -1.583347           -0   0.14583927   0.83260066    -1.583347  -0.60490709 
-   10000            0    4.1416666   -2.6034045           -0   0.18839177    1.5866082   -2.6034045  -0.82840455 
-Loop time of 2.84713 on 8 procs for 10000 steps with 350 atoms
-
-Pair  time (%) = 1.26607 (44.4682)
-Neigh time (%) = 0.0163046 (0.572669)
-Comm  time (%) = 0.786148 (27.612)
-Outpt time (%) = 0.000368953 (0.0129588)
-Other time (%) = 0.778241 (27.3342)
-
-Nlocal:    43.75 ave 51 max 39 min
-Histogram: 1 2 0 2 0 1 1 0 0 1
-Nghost:    170.25 ave 180 max 160 min
-Histogram: 2 1 0 0 0 0 2 0 1 2
-Neighs:    963.125 ave 1209 max 767 min
-Histogram: 2 0 2 0 1 0 1 0 1 1
-
-Total # of neighbors = 7705
-Ave neighs/atom = 22.0143
-Neighbor list builds = 987
-Dangerous builds = 0
-
-#undump          1
-#undump          2
-unfix           3
-
-change_box      all triclinic
-  triclinic box = (-6.76616 -6.76616 -0.5) to (6.76616 6.76616 0.5) with tilt (0 0 0)
-
-#dump		1 all custom 500 dump2.atom id type x y z ix iy iz
-#dump		2 all custom 500 dump2.line id type #		c_10[1] c_10[2] c_10[3] c_10[4]
-
-fix		3 all deform 1 xy erate 0.01 units box
-
-run		100000
-Memory usage per processor = 2.75978 Mbytes
-Step Temp 2 PotEng KinEng 1 2 3 toteng 
-   10000            0    4.1416666   -2.6024092           -0   0.18839177    1.5866082   -2.6024092  -0.82740923 
-   11000            0    1.8408319   -3.1031477           -0   0.12073234   0.66819561   -3.1031477   -2.3142198 
-   12000            0    2.0793172   -3.0329681           -0  0.086927592   0.80420833   -3.0329681   -2.1418322 
-   13000            0    2.2022136     -2.99776           -0   0.14309291    0.8007129     -2.99776   -2.0539542 
-   14000            0    1.9510757    -3.094649           -0   0.09482969   0.74134559    -3.094649   -2.2584737 
-   15000            0    1.9874689   -3.1431753           -0    0.1083061    0.7434663   -3.1431753   -2.2914029 
-   16000            0    1.8484778   -2.9491537           -0  0.079102883   0.71310191   -2.9491537   -2.1569489 
-   17000            0    2.1978438   -2.9675694           -0   0.11677634   0.82515673   -2.9675694   -2.0256363 
-   18000            0    2.0293397   -2.9860257           -0    0.1287845    0.7409325   -2.9860257   -2.1163087 
-   19000            0    2.0077219    -3.005622           -0   0.12697603    0.7334762    -3.005622   -2.1451698 
-   20000            0    2.1806369   -3.0622132           -0   0.11066657   0.82389212   -3.0622132   -2.1276545 
-   21000            0    1.8156509   -3.1031481           -0   0.10227614   0.67585994   -3.1031481    -2.325012 
-   22000            0    2.1028516   -3.0861182           -0  0.098877162   0.80234493   -3.0861182   -2.1848961 
-   23000            0    1.8994891   -3.0110243           -0   0.10961187   0.70445488   -3.0110243   -2.1969576 
-   24000            0    1.9305389   -3.0057136           -0   0.11735151    0.7100223   -3.0057136   -2.1783398 
-   25000            0    1.9553918   -3.0848948           -0   0.13217467   0.70585039   -3.0848948   -2.2468697 
-   26000            0    1.8903754   -2.9543658           -0  0.099925113   0.71023579   -2.9543658   -2.1442049 
-   27000            0    2.2624684   -3.2416154           -0   0.11398815   0.85564117   -3.2416154   -2.2719861 
-   28000            0    2.0335234   -3.1795174           -0   0.10291986   0.76859015   -3.1795174   -2.3080074 
-   29000            0    1.7056403   -3.1198739           -0  0.076174496   0.65481419   -3.1198739   -2.3888853 
-   30000            0    2.1203465   -3.0863113           -0   0.11355683   0.79516311   -3.0863113   -2.1775914 
-   31000            0    1.8446708   -3.2764357           -0   0.11006455   0.68050865   -3.2764357   -2.4858625 
-   32000            0    1.7947968    -3.081031           -0  0.087540776   0.68165784    -3.081031   -2.3118324 
-   33000            0    2.2576228   -3.1042222           -0   0.15666855   0.81088407   -3.1042222   -2.1366696 
-   34000            0    1.8522306   -3.0037311           -0   0.08276626   0.71104684   -3.0037311    -2.209918 
-   35000            0    2.0611686   -2.9877406           -0   0.10822003   0.77513794   -2.9877406   -2.1043826 
-   36000            0    2.0739798    -2.981184           -0   0.11784198   0.77100651    -2.981184   -2.0923355 
-   37000            0    2.2120215   -2.8961216           -0   0.13172943    0.8162798   -2.8961216   -1.9481124 
-   38000            0    2.1097357   -2.9746777           -0   0.11881736   0.78535507   -2.9746777   -2.0705053 
-   39000            0    1.8928127   -2.9482169           -0   0.10915752   0.70204792   -2.9482169   -2.1370115 
-   40000            0    1.8515483    -3.003524           -0  0.096981256   0.69653943    -3.003524   -2.2100033 
-   41000            0    1.8569065   -3.0834675           -0   0.10562739    0.6901897   -3.0834675   -2.2876504 
-   42000            0    2.2638459   -3.0577224           -0   0.10896442   0.86125524   -3.0577224   -2.0875027 
-   43000            0    2.0992151   -3.1219185           -0   0.13280434   0.76685929   -3.1219185   -2.2222548 
-   44000            0    2.3479986   -3.0702445           -0   0.14438131   0.86190379   -3.0702445   -2.0639594 
-   45000            0    2.0295235   -2.9619688           -0   0.13726365   0.73253213   -2.9619688    -2.092173 
-   46000            0    2.0597998   -3.1282569           -0   0.10139093    0.7813804   -3.1282569   -2.2454856 
-   47000            0    1.8173541   -3.1122647           -0   0.10380346   0.67506259   -3.1122647   -2.3333986 
-   48000            0    1.9650208     -3.22153           -0   0.10115952   0.74099226     -3.22153   -2.3793782 
-   49000            0    1.8836303   -3.0781944           -0   0.10561306   0.70165705   -3.0781944   -2.2709243 
-   50000            0    1.7799289   -3.1090208           -0   0.10522105   0.65760561   -3.1090208   -2.3461941 
-   51000            0    1.7270244    -2.894789           -0  0.079316066   0.66083727    -2.894789   -2.1546357 
-   52000            0    2.1036512   -3.0708266           -0   0.11762021    0.7839446   -3.0708266   -2.1692618 
-   53000            0    2.1749106    -3.043193           -0   0.11908953   0.81301499    -3.043193   -2.1110885 
-   54000            0    1.7245018   -3.1528646           -0   0.11118993   0.62788226   -3.1528646   -2.4137924 
-   55000            0    1.7599209   -3.0543405           -0  0.098996756   0.65525507   -3.0543405   -2.3000886 
-   56000            0    1.9085953   -3.1072383           -0   0.10931083   0.70865859   -3.1072383   -2.2892689 
-   57000            0    1.9682028    -3.131335           -0  0.094973379   0.74854212    -3.131335   -2.2878195 
-   58000            0    1.7813545    -3.167275           -0  0.085523136    0.6779145    -3.167275   -2.4038374 
-   59000            0    2.0324497   -3.1103534           -0   0.13343285   0.73761703   -3.1103534   -2.2393035 
-   60000            0     1.697349    -3.152831           -0  0.086035815   0.64139945    -3.152831   -2.4253957 
-   61000            0     2.061537   -3.0730484           -0   0.12753143   0.75598441   -3.0730484   -2.1895325 
-   62000            0    1.8186587   -3.1590894           -0  0.096701457   0.68272371   -3.1590894   -2.3796643 
-   63000            0    1.9692063   -3.1053354           -0  0.094864849    0.7490807   -3.1053354   -2.2613899 
-   64000            0    2.0113722   -3.0898117           -0   0.12640828   0.73560838   -3.0898117    -2.227795 
-   65000            0    1.9350085   -3.2290712           -0   0.11850297   0.71078638   -3.2290712   -2.3997819 
-   66000            0    2.0569306   -3.0489252           -0   0.12731012   0.75423156   -3.0489252   -2.1673835 
-   67000            0    2.0119071     -3.10894           -0  0.099142151   0.76310375     -3.10894   -2.2466941 
-   68000            0    2.0615321    -3.167552           -0   0.11066625   0.77284751    -3.167552   -2.2840383 
-   69000            0    1.8731077   -3.1864825           -0   0.12982742     0.672933   -3.1864825   -2.3837221 
-   70000            0     2.109088   -3.1787326           -0   0.13107619   0.77281866   -3.1787326   -2.2748377 
-   71000            0    1.9764202   -3.0731116           -0   0.12035585   0.72668137   -3.0731116   -2.2260744 
-   72000            0    1.6460591   -3.0865952           -0   0.09486718   0.61058673   -3.0865952   -2.3811413 
-   73000            0    1.9756864   -3.0431747           -0    0.1041775   0.74254526   -3.0431747    -2.196452 
-   74000            0    2.0553658   -3.1290715           -0   0.12267262   0.75819842   -3.1290715   -2.2482004 
-   75000            0     1.550997   -2.9813403           -0  0.094350599   0.57036238   -2.9813403   -2.3166273 
-   76000            0    1.9824851   -3.0057088           -0   0.11621875   0.73341774   -3.0057088   -2.1560723 
-   77000            0    1.8451505   -3.0063772           -0   0.12602143   0.66475735   -3.0063772   -2.2155984 
-   78000            0     1.934755   -3.0603773           -0   0.11800375   0.71117696   -3.0603773   -2.2311966 
-   79000            0    2.1982093    -3.095224           -0   0.12840585   0.81368383    -3.095224   -2.1531343 
-   80000            0    1.7547828   -3.0620364           -0  0.092552269   0.65949751   -3.0620364   -2.3099866 
-   81000            0    2.1064588   -3.1631358           -0   0.11415036   0.78861768   -3.1631358   -2.2603677 
-   82000            0    2.0039288   -3.1190532           -0   0.13374009   0.72508654   -3.1190532   -2.2602266 
-   83000            0    1.7749465   -3.2172309           -0   0.11017601   0.65051537   -3.2172309   -2.4565396 
-   84000            0    1.7865147   -3.1433093           -0  0.086859958   0.67878922   -3.1433093   -2.3776602 
-   85000            0    1.4541199   -3.0123872           -0  0.096301993   0.52689225   -3.0123872   -2.3891929 
-   86000            0    2.0345567   -2.9577061           -0   0.11756878    0.7543841   -2.9577061   -2.0857532 
-   87000            0    1.9655671   -3.0235755           -0   0.13068174   0.71170417   -3.0235755   -2.1811896 
-   88000            0    2.1238733   -3.0972095           -0   0.15660293   0.75362848   -3.0972095   -2.1869781 
-   89000            0      1.93413   -3.0018414           -0   0.11736651   0.71154634   -3.0018414   -2.1729285 
-   90000            0    2.0106701   -3.0778989           -0    0.1150105   0.74670527   -3.0778989   -2.2161831 
-   91000            0    1.9700224   -3.0072749           -0    0.1200151   0.72428023   -3.0072749   -2.1629796 
-   92000            0    2.3062898   -3.1245149           -0   0.16045862   0.82795128   -3.1245149    -2.136105 
-   93000            0    1.9977984   -3.1072212           -0  0.098381856   0.75781746   -3.1072212   -2.2510219 
-   94000            0    1.9684844   -3.0923519           -0   0.11228362   0.73135255   -3.0923519   -2.2487157 
-   95000            0    1.8913269   -3.1044766           -0  0.088944817   0.72162386   -3.1044766    -2.293908 
-   96000            0     2.139258   -2.9032081           -0   0.12122357    0.7956013   -2.9032081   -1.9863833 
-   97000            0    2.1549839   -3.0073823           -0   0.14177897   0.78178555   -3.0073823   -2.0838178 
-   98000            0     2.001084   -3.0411655           -0   0.16549603   0.69211139   -3.0411655   -2.1835581 
-   99000            0     2.269108   -3.0749812           -0   0.11370514   0.85876972   -3.0749812   -2.1025064 
-  100000            0    2.0270482   -3.0802101           -0  0.098599302   0.77013563   -3.0802101   -2.2114752 
-  101000            0    1.9412796   -3.1543623           -0   0.11953004   0.71244692   -3.1543623   -2.3223853 
-  102000            0    2.0146461   -3.0140006           -0   0.10152606    0.7618937   -3.0140006   -2.1505808 
-  103000            0    1.7377282   -3.1862597           -0  0.082111131   0.66262952   -3.1862597    -2.441519 
-  104000            0    1.7973897   -3.1055088           -0  0.093370304   0.67693958   -3.1055088   -2.3351989 
-  105000            0    2.2615194   -2.9636424           -0   0.12584102   0.84338157   -2.9636424   -1.9944198 
-  106000            0    1.8974182   -2.9505576           -0  0.085928679   0.72725057   -2.9505576   -2.1373783 
-  107000            0    2.0691161   -3.0804349           -0   0.12411017   0.76265389   -3.0804349   -2.1936708 
-  108000            0    2.0457472    -2.981702           -0   0.09308074   0.78366806    -2.981702   -2.1049532 
-  109000            0    1.6610604   -3.1463569           -0  0.066318676   0.64556436   -3.1463569   -2.4344738 
-  110000            0    1.9606721    -3.080013           -0   0.13164067   0.70864736    -3.080013   -2.2397249 
-Loop time of 62.2251 on 8 procs for 100000 steps with 350 atoms
-
-Pair  time (%) = 43.4946 (69.8987)
-Neigh time (%) = 0.395421 (0.635469)
-Comm  time (%) = 10.3551 (16.6414)
-Outpt time (%) = 0.00358662 (0.00576394)
-Other time (%) = 7.97644 (12.8187)
-
-Nlocal:    43.75 ave 51 max 33 min
-Histogram: 1 0 1 0 0 2 0 1 2 1
-Nghost:    168.375 ave 180 max 155 min
-Histogram: 1 1 0 0 1 0 2 2 0 1
-Neighs:    971 ave 1278 max 631 min
-Histogram: 1 1 0 1 0 1 2 1 0 1
-
-Total # of neighbors = 7768
-Ave neighs/atom = 22.1943
-Neighbor list builds = 7621
-Dangerous builds = 0
diff --git a/examples/ASPHERE/line/log.1Feb14.line.srd.g++.8 b/examples/ASPHERE/line/log.1Feb14.line.srd.g++.8
deleted file mode 100644
index fca6f26af7..0000000000
--- a/examples/ASPHERE/line/log.1Feb14.line.srd.g++.8
+++ /dev/null
@@ -1,244 +0,0 @@
-LAMMPS (1 Feb 2014)
-# Aspherical shear demo - 2d line boxes, solvated by SRD particles
-
-units		lj
-atom_style	line
-atom_modify	first big
-dimension	2
-
-read_data	data.line.srd
-  orthogonal box = (-28.7968 -28.7968 -0.5) to (28.7968 28.7968 0.5)
-  4 by 2 by 1 MPI processor grid
-  reading atoms ...
-  400 atoms
-  400 lines
-
-# add small particles as hi density lattice
-
-lattice		sq 0.4
-Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
-region		plane block INF INF INF INF -0.001 0.001
-lattice		sq 10.0
-Lattice spacing in x,y,z = 0.316228 0.316228 0.316228
-create_atoms	2 region plane
-Created 33489 atoms
-
-group		big type 1
-400 atoms in group big
-group		small type 2
-33489 atoms in group small
-set		group small mass 0.01
-  33489 settings made for mass
-
-# delete overlaps
-# must set 1-2 cutoff to non-zero value
-
-pair_style	lj/cut 1.5
-pair_coeff	1 1 1.0 1.0
-pair_coeff	2 2 0.0 1.0 0.0
-pair_coeff	1 2 0.0 1.0
-
-delete_atoms	overlap 1.5 small big
-Deleted 13605 atoms, new total = 20284
-
-# SRD run
-
-reset_timestep	0
-
-velocity	small create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-neigh_modify	exclude molecule big include big
-
-communicate	multi group big vel yes
-neigh_modify	include big
-
-# no pairwise interactions with small particles
-
-pair_style	line/lj 2.5
-pair_coeff	1 1 1.0 1.0
-pair_coeff	2 2 0.0 1.0 0.0
-pair_coeff	1 2 0.0 1.0 0.0
-
-# use fix SRD to push small particles out from inside big ones
-# if comment out, big particles won't see SRD particles
-
-timestep	0.001
-
-fix		1 big rigid molecule
-100 rigid bodies with 400 atoms
-fix	        2 small srd 20 big 1.0 0.25 49894 		search 0.2 cubic warn 0.0001 shift yes 49829 		overlap yes collision noslip
-
-fix		3 all deform 1 x scale 0.35 y scale 0.35
-fix		4 all enforce2d
-
-# diagnostics
-
-compute		tsmall small temp/deform
-compute		tbig big temp
-variable	pebig equal pe*atoms/count(big)
-variable	ebig equal etotal*atoms/count(big)
-
-compute		1 big erotate/asphere
-compute		2 all ke
-compute		3 all pe
-variable	toteng equal (c_1+c_2+c_3)/atoms
-
-thermo		1000
-thermo_style	custom step temp c_tsmall f_2[9] c_1 etotal 		v_pebig v_ebig press
-thermo_modify	temp tbig
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
-
-compute		10 big property/atom end1x end1y end2x end2y
-
-#dump		1 all custom 500 dump1.atom.srd id type x y z ix iy iz
-#dump		2 all custom 500 dump1.line.srd id type #		c_10[1] c_10[2] c_10[3] c_10[4]
-
-run		10000
-WARNING: Using fix srd with box deformation but no SRD thermostat (../fix_srd.cpp:385)
-SRD info:
-  SRD/big particles = 19884 400
-  big particle diameter max/min = 1.99882 0.503306
-  SRD temperature & lamda = 1 0.2
-  SRD max distance & max velocity = 0.8 40
-  SRD grid counts: 230 230 1
-  SRD grid size: request, actual (xyz) = 0.25, 0.250407 0.250407 1
-  SRD per actual grid cell = 0.444963
-  SRD viscosity = 4.2356
-  big/SRD mass density ratio = 14.0918
-WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853)
-WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875)
-  # of rescaled SRD velocities = 0
-  ave/max small velocity = 15.906 29.1054
-  ave/max big velocity = 0 0
-WARNING: Using compute temp/deform with inconsistent fix deform remap option (../compute_temp_deform.cpp:76)
-Memory usage per processor = 7.79007 Mbytes
-Step Temp tsmall 2[9] 1 TotEng pebig ebig Press 
-       0            0    1.4528554            0            0            0            0            0            0 
-    1000            0    1.1122612    1.1071958 0.00058011072            0            0            0   0.32625408 
-    2000            0    1.0254475    1.0231236 0.00072347646 -2.3144253e-06 -0.00011736451 -0.00011736451   0.44526308 
-    3000            0    1.0089214   0.99966408 0.00061511441 -0.00023298189 -0.011814512 -0.011814512   0.87208025 
-    4000            0    1.0066185   0.99391102 0.00079065587 -0.0021630644  -0.10968899  -0.10968899    1.3901494 
-    5000            0    1.0109003    1.0009124 0.00071588733 -0.0040023493  -0.20295913  -0.20295913    1.2736445 
-    6000            0    1.0119642    1.0105049 0.00080741361 -0.0067908165  -0.34436231  -0.34436231    2.5492857 
-    7000            0    1.0048989   0.98912274 0.00098851463 -0.010933999  -0.55446309  -0.55446309    3.5707613 
-    8000            0    1.0021597   0.99377939 0.0008405671 -0.015690841  -0.79568252  -0.79568252     6.685381 
-    9000            0    1.0197546      1.00114 0.0012645557 -0.021124602   -1.0712286   -1.0712286    18.907993 
-   10000            0    1.0401079    1.0184189 0.0036111452 0.0099395852   0.50403637   0.50403637    96.909257 
-Loop time of 3.93391 on 8 procs for 10000 steps with 20284 atoms
-
-Pair  time (%) = 0.110261 (2.80284)
-Neigh time (%) = 0.32853 (8.35124)
-Comm  time (%) = 0.199613 (5.07416)
-Outpt time (%) = 0.00108692 (0.0276295)
-Other time (%) = 3.29442 (83.7441)
-
-Nlocal:    2535.5 ave 2850 max 2226 min
-Histogram: 1 0 1 1 1 1 1 0 1 1
-Nghost:    109.25 ave 117 max 102 min
-Histogram: 1 0 2 0 1 1 1 1 0 1
-Neighs:    526 ave 665 max 407 min
-Histogram: 1 2 0 1 0 1 1 1 0 1
-
-Total # of neighbors = 4208
-Ave neighs/atom = 0.207454
-Neighbor list builds = 522
-Dangerous builds = 0
-
-#undump          1
-#undump          2
-unfix		3
-
-change_box      all triclinic
-  triclinic box = (-10.0789 -10.0789 -0.5) to (10.0789 10.0789 0.5) with tilt (0 0 0)
-
-fix	        2 small srd 20 big 1.0 0.25 49894 		search 0.2 cubic warn 0.0001 shift yes 49829 		overlap yes collision noslip tstat yes
-
-#dump		1 all custom 500 dump2.atom.srd id type x y z ix iy iz
-#dump		2 all custom 500 dump2.line.srd id type #		c_10[1] c_10[2] c_10[3] c_10[4]
-
-fix		3 all deform 1 xy erate 0.05 units box remap v
-
-run		40000
-SRD info:
-  SRD/big particles = 19884 400
-  big particle diameter max/min = 1.99882 0.503306
-  SRD temperature & lamda = 1 0.2
-  SRD max distance & max velocity = 0.8 40
-  SRD grid counts: 81 81 1
-  SRD grid size: request, actual (xyz) = 0.25, 0.248861 0.248861 1
-  SRD per actual grid cell = -11.3331
-  SRD viscosity = -1920.36
-  big/SRD mass density ratio = -0.546468
-WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853)
-WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875)
-WARNING: Fix srd viscosity < 0.0 due to low SRD density (../fix_srd.cpp:2877)
-  # of rescaled SRD velocities = 1
-  ave/max small velocity = 12.724 40
-  ave/max big velocity = 1.54523 5.36901
-Memory usage per processor = 4.23847 Mbytes
-Step Temp tsmall 2[9] 1 TotEng pebig ebig Press 
-   10000            0    1.0277413            0 0.0036111452  0.010135973   0.51399517   0.51399517    60.794865 
-   11000            0    1.0024742            1 0.00040482851 -0.031643325    -1.604633    -1.604633    55.531632 
-   12000            0    1.0036177            1 0.00036416993 -0.030844063   -1.5641024   -1.5641024    56.694788 
-   13000            0    1.0043067            1 0.00068862721 -0.030673787   -1.5554677   -1.5554677    56.852537 
-   14000            0    1.0042533            1 0.00050997053 -0.035967153   -1.8238943   -1.8238943    51.254109 
-   15000            0     1.003956            1 0.00048458218 -0.038060147   -1.9300301   -1.9300301    50.346943 
-   16000            0    1.0059929            1 0.0004740426 -0.037433402   -1.8982478   -1.8982478     49.82532 
-   17000            0    1.0042401            1 0.00039855238 -0.034314446   -1.7400855   -1.7400855    48.430648 
-   18000            0    1.0025952            1 0.00046207703 -0.034166102    -1.732563    -1.732563    53.883613 
-   19000            0    1.0025881            1 0.00034818943 -0.037341367   -1.8935807   -1.8935807     48.90662 
-   20000            0    1.0009932            1 0.00031244041 -0.035274728   -1.7887814   -1.7887814    47.665935 
-   21000            0    1.0025603            1 0.0005514826 -0.034350221   -1.7418997   -1.7418997    63.290704 
-   22000            0    1.0038575            1 0.00034453716  -0.03576596   -1.8136918   -1.8136918    49.805726 
-   23000            0    1.0030321            1 0.00049535709 -0.035873083    -1.819124    -1.819124    48.973244 
-   24000            0    1.0048593            1 0.00034225992  -0.03322158   -1.6846663   -1.6846663    52.557383 
-   25000            0    1.0024423            1 0.00059157362 -0.030152319   -1.5290241   -1.5290241    56.733821 
-   26000            0    1.0022703            1 0.00047512976 -0.029563064    -1.499143    -1.499143    56.271943 
-   27000            0    1.0024537            1 0.00054158319  -0.02957039   -1.4995145   -1.4995145    55.246787 
-   28000            0    1.0023325            1 0.00051129428 -0.035115211   -1.7806924   -1.7806924    49.718172 
-   29000            0     1.002865            1 0.00056728135 -0.035484703   -1.7994293   -1.7994293    48.387401 
-   30000            0    1.0022693            1 0.00040284402 -0.033844303   -1.7162446   -1.7162446    50.486676 
-   31000            0    1.0037106            1 0.00056291948 -0.036529699    -1.852421    -1.852421    52.011803 
-   32000            0    1.0022542            1 0.00041877447 -0.036903458   -1.8713743   -1.8713743    52.712289 
-   33000            0    1.0021364            1 0.00040871451 -0.033616728   -1.7047043   -1.7047043    55.199593 
-   34000            0     1.003779            1 0.00040667148 -0.031745412   -1.6098098   -1.6098098    51.055261 
-   35000            0    1.0015547            1 0.00042509365 -0.033603064   -1.7040114   -1.7040114    53.887389 
-   36000            0    1.0024849            1 0.00040589851 -0.032151258   -1.6303903   -1.6303903    55.673615 
-   37000            0    1.0038204            1 0.00040542177 -0.033643242   -1.7060488   -1.7060488    51.834694 
-   38000            0    1.0031777            1 0.00040237126 -0.034711811   -1.7602359   -1.7602359    56.275778 
-   39000            0     1.002777            1 0.00051021239 -0.034375104   -1.7431615   -1.7431615    48.461145 
-   40000            0    1.0053762            1 0.00041566465 -0.036016384   -1.8263908   -1.8263908    48.937456 
-   41000            0    1.0039078            1 0.00049726673 -0.036481888   -1.8499966   -1.8499966    49.290465 
-   42000            0    1.0033408            1 0.00045236191 -0.034254524   -1.7370469   -1.7370469    52.146603 
-   43000            0    1.0039893            1 0.00048362351 -0.032519474   -1.6490625   -1.6490625    53.320599 
-   44000            0    1.0036667            1 0.00046834006 -0.031099875   -1.5770747   -1.5770747    55.907531 
-   45000            0    1.0035765            1 0.0005195031 -0.029559708   -1.4989728   -1.4989728    56.191165 
-   46000            0     1.004514            1 0.00050134348 -0.028852909    -1.463131    -1.463131    57.547696 
-   47000            0     1.003864            1 0.00038963389 -0.031339229   -1.5892123   -1.5892123    55.775764 
-   48000            0     1.003145            1 0.00035436452 -0.032390682   -1.6425315   -1.6425315    55.233354 
-   49000            0    1.0042615            1 0.00053161075 -0.029960468   -1.5192953   -1.5192953    54.611685 
-   50000            0    1.0037096            1 0.00031191389  -0.02942011   -1.4918938   -1.4918938    58.653762 
-Loop time of 27.1275 on 8 procs for 40000 steps with 20284 atoms
-
-Pair  time (%) = 1.54277 (5.68709)
-Neigh time (%) = 1.26864 (4.67658)
-Comm  time (%) = 1.19871 (4.4188)
-Outpt time (%) = 0.00421953 (0.0155544)
-Other time (%) = 23.1132 (85.202)
-
-Nlocal:    2535.5 ave 2670 max 2406 min
-Histogram: 1 1 1 0 0 2 1 1 0 1
-Nghost:    114.5 ave 124 max 103 min
-Histogram: 1 0 1 0 2 1 0 1 0 2
-Neighs:    521.5 ave 692 max 442 min
-Histogram: 3 1 1 1 0 0 0 1 0 1
-
-Total # of neighbors = 4172
-Ave neighs/atom = 0.205679
-Neighbor list builds = 2002
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
diff --git a/examples/ASPHERE/line/log.21Sep24.line.g++.1 b/examples/ASPHERE/line/log.21Sep24.line.g++.1
new file mode 100644
index 0000000000..474e1d37a4
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.g++.1
@@ -0,0 +1,189 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
+
+units           lj
+atom_style      line
+dimension       2
+
+read_data       data.line
+Reading data file ...
+  orthogonal box = (-22.553882 -22.553882 -0.5) to (22.553882 22.553882 0.5)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  350 atoms
+  350 lines
+  read_data CPU = 0.003 seconds
+
+velocity        all create 1.44 320984 loop geom
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra all
+
+pair_style      line/lj 2.5
+pair_coeff      * * 0.25 0.25 1.0 0.25 2.5
+
+fix             2 all rigid molecule langevin 2.0 2.0 1.0 492983
+  100 rigid bodies with 350 atoms
+
+fix             3 all deform 5 x scale 0.8 y scale 0.8
+fix             4 all enforce2d
+
+compute         10 all property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+timestep        0.001
+
+compute         1 all erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+compute_modify  thermo_temp extra/dof -350
+
+thermo          1000
+thermo_style    custom step f_2 pe ke c_1 c_2 c_3 v_toteng
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 33 33 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.742 | 4.742 | 4.742 Mbytes
+   Step          f_2           PotEng         KinEng          c_1            c_2            c_3          v_toteng   
+         0   1.1872976      0              0.46543528     0.03617212     0.46543528     0              0.5016074    
+      1000   1.9084412     -0.001043719    0.71003395     0.089891202    0.71003395    -0.001043719    0.79888143   
+      2000   2.31668       -0.020711665    0.83611544     0.13062287     0.83611544    -0.020711665    0.94602664   
+      3000   2.3094506     -0.062018072    0.80584123     0.15326943     0.80584123    -0.062018072    0.8970926    
+      4000   2.4383442     -0.053659995    0.86864073     0.14696993     0.86864073    -0.053659995    0.96195067   
+      5000   2.5885917     -0.15612821     0.90351683     0.17156633     0.90351683    -0.15612821     0.91895495   
+      6000   2.1187379     -0.072041135    0.76933527     0.11557939     0.76933527    -0.072041135    0.81287353   
+      7000   2.1407592     -0.057727294    0.75154343     0.13827066     0.75154343    -0.057727294    0.8320868    
+      8000   2.0661844     -0.097529608    0.71093839     0.14547433     0.71093839    -0.097529608    0.75888311   
+      9000   2.1574445     -0.052890857    0.78826145     0.11363136     0.78826145    -0.052890857    0.84900195   
+     10000   2.473097      -0.092376489    0.85756337     0.16861278     0.85756337    -0.092376489    0.93379965   
+Loop time of 1.16704 on 1 procs for 10000 steps with 350 atoms
+
+Performance: 740334.372 tau/day, 8568.685 timesteps/s, 2.999 Matom-step/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.80757    | 0.80757    | 0.80757    |   0.0 | 69.20
+Neigh   | 0.0090046  | 0.0090046  | 0.0090046  |   0.0 |  0.77
+Comm    | 0.011808   | 0.011808   | 0.011808   |   0.0 |  1.01
+Output  | 0.000194   | 0.000194   | 0.000194   |   0.0 |  0.02
+Modify  | 0.3317     | 0.3317     | 0.3317     |   0.0 | 28.42
+Other   |            | 0.006768   |            |       |  0.58
+
+Nlocal:            350 ave         350 max         350 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            101 ave         101 max         101 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            853 ave         853 max         853 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 853
+Ave neighs/atom = 2.4371429
+Neighbor list builds = 274
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-18.043106 -18.043106 -0.5) to (18.043106 18.043106 0.5) with tilt (0 0 0)
+
+#dump           1 all custom 500 dump2.atom id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.01 units box
+
+run             10000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 26 26 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.756 | 4.756 | 4.756 Mbytes
+   Step          f_2           PotEng         KinEng          c_1            c_2            c_3          v_toteng   
+     10000   2.473097      -0.092380532    0.85753671     0.16863499     0.85753671    -0.092380532    0.93379117   
+     11000   2.5185915     -0.1015737      0.84230876     0.197573       0.84230876    -0.1015737      0.93830806   
+     12000   2.5971728     -0.13087195     0.90608898     0.17248755     0.90608898    -0.13087195     0.94770458   
+     13000   2.5065714     -0.14666584     0.83804307     0.19683483     0.83804307    -0.14666584     0.88821206   
+     14000   2.1672357     -0.10720878     0.79713452     0.10973398     0.79713452    -0.10720878     0.79965972   
+     15000   2.3444438     -0.14780285     0.81642139     0.15695019     0.81642139    -0.14780285     0.82556873   
+     16000   2.2672973     -0.12590007     0.76672668     0.17081014     0.76672668    -0.12590007     0.81163675   
+     17000   2.3999651     -0.15464102     0.85708567     0.14289234     0.85708567    -0.15464102     0.84533699   
+     18000   2.2024356     -0.14077779     0.76727873     0.14718521     0.76727873    -0.14077779     0.77368615   
+     19000   2.5411572     -0.092014576    0.85750101     0.19297197     0.85750101    -0.092014576    0.95845841   
+     20000   2.2113691     -0.11944862     0.77295445     0.14564597     0.77295445    -0.11944862     0.79915181   
+Loop time of 1.76388 on 1 procs for 10000 steps with 350 atoms
+
+Performance: 489827.896 tau/day, 5669.304 timesteps/s, 1.984 Matom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3668     | 1.3668     | 1.3668     |   0.0 | 77.49
+Neigh   | 0.018849   | 0.018849   | 0.018849   |   0.0 |  1.07
+Comm    | 0.013338   | 0.013338   | 0.013338   |   0.0 |  0.76
+Output  | 0.00020434 | 0.00020434 | 0.00020434 |   0.0 |  0.01
+Modify  | 0.35698    | 0.35698    | 0.35698    |   0.0 | 20.24
+Other   |            | 0.007667   |            |       |  0.43
+
+Nlocal:            350 ave         350 max         350 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            119 ave         119 max         119 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            997 ave         997 max         997 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 997
+Ave neighs/atom = 2.8485714
+Neighbor list builds = 283
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/ASPHERE/line/log.21Sep24.line.g++.4 b/examples/ASPHERE/line/log.21Sep24.line.g++.4
new file mode 100644
index 0000000000..3b5ac63fa7
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.g++.4
@@ -0,0 +1,189 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
+
+units           lj
+atom_style      line
+dimension       2
+
+read_data       data.line
+Reading data file ...
+  orthogonal box = (-22.553882 -22.553882 -0.5) to (22.553882 22.553882 0.5)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  350 atoms
+  350 lines
+  read_data CPU = 0.003 seconds
+
+velocity        all create 1.44 320984 loop geom
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra all
+
+pair_style      line/lj 2.5
+pair_coeff      * * 0.25 0.25 1.0 0.25 2.5
+
+fix             2 all rigid molecule langevin 2.0 2.0 1.0 492983
+  100 rigid bodies with 350 atoms
+
+fix             3 all deform 5 x scale 0.8 y scale 0.8
+fix             4 all enforce2d
+
+compute         10 all property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+timestep        0.001
+
+compute         1 all erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+compute_modify  thermo_temp extra/dof -350
+
+thermo          1000
+thermo_style    custom step f_2 pe ke c_1 c_2 c_3 v_toteng
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 33 33 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.736 | 4.736 | 4.736 Mbytes
+   Step          f_2           PotEng         KinEng          c_1            c_2            c_3          v_toteng   
+         0   1.1872976      0              0.46543528     0.03617212     0.46543528     0              0.5016074    
+      1000   1.9084412     -0.001043719    0.71003395     0.089891202    0.71003395    -0.001043719    0.79888143   
+      2000   2.31668       -0.020711665    0.83611544     0.13062287     0.83611544    -0.020711665    0.94602664   
+      3000   2.3094506     -0.062018072    0.80584123     0.15326943     0.80584123    -0.062018072    0.8970926    
+      4000   2.4383442     -0.053659995    0.86864073     0.14696993     0.86864073    -0.053659995    0.96195067   
+      5000   2.5885917     -0.15612821     0.90351683     0.17156633     0.90351683    -0.15612821     0.91895494   
+      6000   2.118738      -0.072041141    0.76933528     0.1155794      0.76933528    -0.072041141    0.81287354   
+      7000   2.1407609     -0.057727453    0.75154404     0.13827078     0.75154404    -0.057727453    0.83208737   
+      8000   2.066348      -0.097639137    0.71096217     0.14551295     0.71096217    -0.097639137    0.75883597   
+      9000   2.1969096     -0.050133795    0.8028133      0.11559948     0.8028133     -0.050133795    0.86827899   
+     10000   2.3932442     -0.098008752    0.83753779     0.15678193     0.83753779    -0.098008752    0.89631097   
+Loop time of 0.596624 on 4 procs for 10000 steps with 350 atoms
+
+Performance: 1448149.372 tau/day, 16760.988 timesteps/s, 5.866 Matom-step/s
+98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.17419    | 0.21073    | 0.27006    |   7.8 | 35.32
+Neigh   | 0.0015899  | 0.0018079  | 0.0020932  |   0.5 |  0.30
+Comm    | 0.041688   | 0.101      | 0.13805    |  11.3 | 16.93
+Output  | 0.00011945 | 0.0001262  | 0.000143   |   0.0 |  0.02
+Modify  | 0.26906    | 0.27183    | 0.27467    |   0.4 | 45.56
+Other   |            | 0.01113    |            |       |  1.87
+
+Nlocal:           87.5 ave          94 max          80 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost:           54.5 ave          67 max          42 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:         212.75 ave         286 max         122 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+
+Total # of neighbors = 851
+Ave neighs/atom = 2.4314286
+Neighbor list builds = 273
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-18.043106 -18.043106 -0.5) to (18.043106 18.043106 0.5) with tilt (0 0 0)
+
+#dump           1 all custom 500 dump2.atom id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.01 units box
+
+run             10000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 26 26 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes
+   Step          f_2           PotEng         KinEng          c_1            c_2            c_3          v_toteng   
+     10000   2.3932442     -0.098029446    0.83751359     0.1568021      0.83751359    -0.098029446    0.89628624   
+     11000   2.4541893     -0.15538223     0.82053681     0.19271549     0.82053681    -0.15538223     0.85787007   
+     12000   2.4124449     -0.14024177     0.84559598     0.15692416     0.84559598    -0.14024177     0.86227837   
+     13000   2.2095814     -0.10822636     0.73930104     0.173052       0.73930104    -0.10822636     0.80412668   
+     14000   2.0946831     -0.087303541    0.77743494     0.10023865     0.77743494    -0.087303541    0.79037005   
+     15000   2.0911016     -0.11524594     0.74044758     0.12978235     0.74044758    -0.11524594     0.75498398   
+     16000   1.9736428     -0.17259563     0.67852978     0.13943094     0.67852978    -0.17259563     0.64536509   
+     17000   2.3284367     -0.17673537     0.77018991     0.1897596      0.77018991    -0.17673537     0.78321414   
+     18000   2.3178564     -0.16634746     0.81488323     0.1487365      0.81488323    -0.16634746     0.79727227   
+     19000   2.7497251     -0.18254513     1.0041125      0.14528424     1.0041125     -0.18254513     0.96685165   
+     20000   2.3897059     -0.12664177     0.8390411      0.15426546     0.8390411     -0.12664177     0.86666479   
+Loop time of 0.79519 on 4 procs for 10000 steps with 350 atoms
+
+Performance: 1086533.223 tau/day, 12575.616 timesteps/s, 4.401 Matom-step/s
+98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.26601    | 0.35051    | 0.443      |  12.3 | 44.08
+Neigh   | 0.0029891  | 0.0036725  | 0.0040631  |   0.7 |  0.46
+Comm    | 0.049744   | 0.14268    | 0.22734    |  19.3 | 17.94
+Output  | 0.00013783 | 0.00014503 | 0.00016304 |   0.0 |  0.02
+Modify  | 0.27963    | 0.28446    | 0.29049    |   0.8 | 35.77
+Other   |            | 0.01372    |            |       |  1.73
+
+Nlocal:           87.5 ave         101 max          75 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Nghost:           61.5 ave          67 max          50 min
+Histogram: 1 0 0 0 0 0 0 0 2 1
+Neighs:         244.75 ave         268 max         198 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 979
+Ave neighs/atom = 2.7971429
+Neighbor list builds = 289
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/ASPHERE/line/log.21Sep24.line.srd.g++.1 b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.1
new file mode 100644
index 0000000000..cf77473a7f
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.1
@@ -0,0 +1,363 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line boxes, solvated by SRD particles
+
+units           lj
+atom_style      line
+atom_modify     first big
+dimension       2
+
+read_data       data.line.srd
+Reading data file ...
+  orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  400 atoms
+  400 lines
+  read_data CPU = 0.003 seconds
+
+# add small particles as hi density lattice
+
+lattice         sq 0.4
+Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
+region          plane block INF INF INF INF -0.001 0.001
+lattice         sq 10.0
+Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777
+create_atoms    2 region plane
+Created 33489 atoms
+  using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  create_atoms CPU = 0.003 seconds
+
+group           big type 1
+400 atoms in group big
+group           small type 2
+33489 atoms in group small
+set             group small mass 0.01
+Setting atom values ...
+  33489 settings made for mass
+
+# delete overlaps
+# must set 1-2 cutoff to non-zero value
+
+pair_style      lj/cut  1.5
+pair_coeff      1 1 1.0 1.0
+pair_coeff      2 2 0.0 1.0 0.0
+pair_coeff      1 2 1.0 1.0
+
+delete_atoms    overlap 1.5 small big
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.8
+  ghost atom cutoff = 1.8
+  binsize = 0.9, bins = 64 64 2
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313)
+Deleted 13605 atoms, new total = 20284
+
+# SRD run
+
+reset_timestep  0
+
+velocity        small create 1.44 87287 loop geom
+
+neighbor        0.8 multi
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra big include big
+
+comm_modify     mode multi group big vel yes
+neigh_modify    include big
+
+# no pairwise interactions with small particles
+
+pair_style      line/lj 2.5
+pair_coeff      1 1 1.0  1.0 1.0 1.0 2.5
+pair_coeff      2 2 0.0  0.0 0.0 1.0 0.0
+pair_coeff      1 2 1.0  0.2 1.0 0.2 2.5
+
+# use fix SRD to push small particles out from inside big ones
+# if comment out, big particles won't see SRD particles
+
+timestep        0.0001
+
+fix             1 big rigid molecule
+  100 rigid bodies with 400 atoms
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip
+
+fix             3 all deform 1 x scale 1.25 y scale 1.25
+fix             4 all enforce2d
+
+# diagnostics
+
+compute         tsmall small temp/deform
+compute         tbig big temp
+variable        pebig equal pe*atoms/count(big)
+variable        ebig equal etotal*atoms/count(big)
+
+compute_modify  tbig extra/dof -350
+
+compute         1 big erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+thermo          1000
+thermo_style    custom step c_tsmall f_2[9] c_1 etotal                 v_pebig v_ebig press
+thermo_modify   temp tbig
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
+
+compute         10 big property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+- fix srd command: doi:10.1063/1.3419070
+
+@Article{Petersen10,
+ author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and
+ G. S. Grest and in 't Veld, P. J. and P. R. Schunk},
+ title =   {Mesoscale Hydrodynamics via Stochastic Rotation
+    Dynamics: Comparison with {L}ennard-{J}ones Fluid},
+ journal = {J.~Chem.\ Phys.},
+ year =    2010,
+ volume =  132,
+ pages =   174106
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71)
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.02
+  SRD max distance & max velocity = 0.08 40
+  SRD grid counts: 230 230 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1
+  SRD per actual grid cell = 0.45503978
+  SRD viscosity = 0.92062623
+  big/SRD mass density ratio = 12.298053
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 15.906001 29.105426
+  ave/max big velocity = 0 0
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 35 35 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton
+      stencil: half/multi/2d
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 43.18 | 43.18 | 43.18 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+         0   1.6084386      0              0              0              0              0              0            
+      1000   1.4566787      1.2042825      0.00015900089  0.0011955837   0              0.060628048    0.75322967   
+      2000   1.3561018      1.2092936      0.00026739313  0.0020783306   0              0.10539215     0.53247025   
+      3000   1.3327447      1.1696777      0.0003215116   0.0024935719   0              0.12644903     0.32024668   
+      4000   1.3031273      1.1385596      0.00037337107  0.0031214473   0              0.15828859     0.64066244   
+      5000   1.28204        1.0983763      0.00047966362  0.0033295434   0              0.16884114     0.32103666   
+      6000   1.2654396      1.0969562      0.00049917373  0.0037382387   0              0.18956609     0.16211614   
+      7000   1.2401503      1.1232046      0.00045137168  0.0037522201   0              0.19027508     0.014071672  
+      8000   1.2349025      1.059008       0.00056648801  0.0039664742   0              0.20113991     0.24483817   
+      9000   1.2272907      1.0371006      0.00056271544  0.0037847074   0              0.19192251     0.032968056  
+     10000   1.2153817      1.0209113      0.00053291164  0.0037197691   0              0.18862949     0.3237698    
+Loop time of 6.0346 on 1 procs for 10000 steps with 20284 atoms
+
+Performance: 14317.424 tau/day, 1657.109 timesteps/s, 33.613 Matom-step/s
+96.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.10636    | 0.10636    | 0.10636    |   0.0 |  1.76
+Neigh   | 0.01905    | 0.01905    | 0.01905    |   0.0 |  0.32
+Comm    | 0.041223   | 0.041223   | 0.041223   |   0.0 |  0.68
+Output  | 0.0017015  | 0.0017015  | 0.0017015  |   0.0 |  0.03
+Modify  | 5.8165     | 5.8165     | 5.8165     |   0.0 | 96.39
+Other   |            | 0.04976    |            |       |  0.82
+
+Nlocal:          20284 ave       20284 max       20284 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             84 ave          84 max          84 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 500
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0)
+
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip #tstat yes
+
+#dump           1 all custom 500 dump2.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.0002 units box remap v
+
+run             30000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.02
+  SRD max distance & max velocity = 0.08 40
+  SRD grid counts: 288 288 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1
+  SRD per actual grid cell = 0.26976265
+  SRD viscosity = 1.0312189
+  big/SRD mass density ratio = 20.672578
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 12.805429 40
+  ave/max big velocity = 0.50400801 2.1697856
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 44 44 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton/tri
+      stencil: half/multi/2d/tri
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 58.85 | 58.85 | 58.85 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+     10000   1.0423767      0              0.00053289774  0.0037197858   0              0.18863034     0.014558088  
+     11000   1.0333923      1.0309908      0.00058283908  0.0042336078   0              0.21468625     0.13036048   
+     12000   1.0268543      1.0290122      0.00055294944  0.0044278861   0              0.2245381      0.53275676   
+     13000   1.0257856      1.0140434      0.00051520803  0.0042888387   0              0.21748701     0.2066835    
+     14000   1.0239497      1.0321558      0.00054742053  0.004259664    0              0.21600756     0.24430097   
+     15000   1.0194475      1.0119806      0.00053619565  0.0041113765   0              0.2084879      0.18420434   
+     16000   1.016421       1.0309991      0.00049553642  0.0041338645   0              0.20962827     0.18298406   
+     17000   1.0088527      0.99723694     0.00049824173  0.0044777581   0              0.22706711     0.65557023   
+     18000   1.0073877      1.0136962      0.00058327835  0.0045355884   0              0.22999969     0.13700737   
+     19000   1.0026916      1.0253129      0.00056760151  0.0045138437   0              0.22889701     0.16443344   
+     20000   1.0024042      0.98988084     0.00057568118  0.0048644983   0              0.24667871     0.060864322  
+     21000   0.99500641     0.99075324     0.00062187543  0.0050480594   0              0.25598709     0.18428384   
+     22000   0.99286446     0.98642266     0.00061024492  0.0050497174   0              0.25607117     0.18499738   
+     23000   0.99204086     0.98869005     0.00064013575  0.0052921112   0              0.26836296     0.046987646  
+     24000   0.98768375     1.0110613      0.00065868636  0.0049285304   0              0.24992578     0.22623751   
+     25000   0.98763308     0.98752678     0.00067070463  0.0049364253   0              0.25032613     0.022819382  
+     26000   0.9844889      1.0059918      0.00075364589  0.0053381778   0              0.270699       0.089735771  
+     27000   0.98574608     0.99094039     0.00080711088  0.0054137233   0              0.27452991     0.14477885   
+     28000   0.98139419     0.97487219     0.00071242405  0.0053315389   0              0.27036234    -0.016357088  
+     29000   0.98458705     0.98600894     0.00068355573  0.0050157315   0              0.25434775     0.015749835  
+     30000   0.98440759     1.0010793      0.00067594666  0.0048121267   0              0.24402295     0.20422918   
+     31000   0.98060632     0.9825933      0.00069529947  0.0050649881  -0.00010700206  0.25684555     0.0014601267 
+     32000   0.97616624     0.94976641     0.00067682494  0.0052111319  -0.00013230279  0.2642565      0.013738873  
+     33000   0.97926122     0.95756794     0.00071774059  0.0053716513  -0.00024804252  0.27239644     0.10643895   
+     34000   0.97227771     0.94365547     0.00080885359  0.0055744144  -0.00063217879  0.28267856     0.12472959   
+     35000   0.97295679     0.98103625     0.0008130852   0.0057598371  -0.00097218501  0.29208134     0.88422099   
+     36000   0.97131919     0.97164636     0.0008345433   0.0062212675  -0.001543055    0.31548048     0.22389401   
+     37000   0.96988732     0.98589058     0.00083271625  0.0062999411  -0.0026064482   0.31947001     0.11797226   
+     38000   0.97135512     0.96486494     0.00076943974  0.0057397763  -0.0041174109   0.29106406     0.072790492  
+     39000   0.97386738     0.95218062     0.00079594844  0.0056308358  -0.0069006312   0.28553968     0.12417837   
+     40000   0.97914045     1.0033941      0.000830798    0.0055952714  -0.0086705514   0.28373621     0.1976663    
+Loop time of 15.944 on 1 procs for 30000 steps with 20284 atoms
+
+Performance: 16256.931 tau/day, 1881.589 timesteps/s, 38.166 Matom-step/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.31871    | 0.31871    | 0.31871    |   0.0 |  2.00
+Neigh   | 0.082974   | 0.082974   | 0.082974   |   0.0 |  0.52
+Comm    | 0.16092    | 0.16092    | 0.16092    |   0.0 |  1.01
+Output  | 0.0047257  | 0.0047257  | 0.0047257  |   0.0 |  0.03
+Modify  | 15.189     | 15.189     | 15.189     |   0.0 | 95.27
+Other   |            | 0.1871     |            |       |  1.17
+
+Nlocal:          20284 ave       20284 max       20284 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             76 ave          76 max          76 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             38 ave          38 max          38 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 38
+Ave neighs/atom = 0.0018733978
+Neighbor list builds = 1500
+Dangerous builds = 0
+Total wall time: 0:00:22
diff --git a/examples/ASPHERE/line/log.21Sep24.line.srd.g++.4 b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.4
new file mode 100644
index 0000000000..1f59ef2b75
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.4
@@ -0,0 +1,363 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line boxes, solvated by SRD particles
+
+units           lj
+atom_style      line
+atom_modify     first big
+dimension       2
+
+read_data       data.line.srd
+Reading data file ...
+  orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  400 atoms
+  400 lines
+  read_data CPU = 0.003 seconds
+
+# add small particles as hi density lattice
+
+lattice         sq 0.4
+Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
+region          plane block INF INF INF INF -0.001 0.001
+lattice         sq 10.0
+Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777
+create_atoms    2 region plane
+Created 33489 atoms
+  using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  create_atoms CPU = 0.001 seconds
+
+group           big type 1
+400 atoms in group big
+group           small type 2
+33489 atoms in group small
+set             group small mass 0.01
+Setting atom values ...
+  33489 settings made for mass
+
+# delete overlaps
+# must set 1-2 cutoff to non-zero value
+
+pair_style      lj/cut  1.5
+pair_coeff      1 1 1.0 1.0
+pair_coeff      2 2 0.0 1.0 0.0
+pair_coeff      1 2 1.0 1.0
+
+delete_atoms    overlap 1.5 small big
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.8
+  ghost atom cutoff = 1.8
+  binsize = 0.9, bins = 64 64 2
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313)
+Deleted 13605 atoms, new total = 20284
+
+# SRD run
+
+reset_timestep  0
+
+velocity        small create 1.44 87287 loop geom
+
+neighbor        0.8 multi
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra big include big
+
+comm_modify     mode multi group big vel yes
+neigh_modify    include big
+
+# no pairwise interactions with small particles
+
+pair_style      line/lj 2.5
+pair_coeff      1 1 1.0  1.0 1.0 1.0 2.5
+pair_coeff      2 2 0.0  0.0 0.0 1.0 0.0
+pair_coeff      1 2 1.0  0.2 1.0 0.2 2.5
+
+# use fix SRD to push small particles out from inside big ones
+# if comment out, big particles won't see SRD particles
+
+timestep        0.0001
+
+fix             1 big rigid molecule
+  100 rigid bodies with 400 atoms
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip
+
+fix             3 all deform 1 x scale 1.25 y scale 1.25
+fix             4 all enforce2d
+
+# diagnostics
+
+compute         tsmall small temp/deform
+compute         tbig big temp
+variable        pebig equal pe*atoms/count(big)
+variable        ebig equal etotal*atoms/count(big)
+
+compute_modify  tbig extra/dof -350
+
+compute         1 big erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+thermo          1000
+thermo_style    custom step c_tsmall f_2[9] c_1 etotal                 v_pebig v_ebig press
+thermo_modify   temp tbig
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
+
+compute         10 big property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+- fix srd command: doi:10.1063/1.3419070
+
+@Article{Petersen10,
+ author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and
+ G. S. Grest and in 't Veld, P. J. and P. R. Schunk},
+ title =   {Mesoscale Hydrodynamics via Stochastic Rotation
+    Dynamics: Comparison with {L}ennard-{J}ones Fluid},
+ journal = {J.~Chem.\ Phys.},
+ year =    2010,
+ volume =  132,
+ pages =   174106
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71)
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.02
+  SRD max distance & max velocity = 0.08 40
+  SRD grid counts: 230 230 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1
+  SRD per actual grid cell = 0.45503978
+  SRD viscosity = 0.92062623
+  big/SRD mass density ratio = 12.298053
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 15.906001 29.105426
+  ave/max big velocity = 0 0
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 35 35 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton
+      stencil: half/multi/2d
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 13.44 | 13.45 | 13.47 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+         0   1.6084386      0              0              0              0              0              0            
+      1000   1.4539924      1.2578325      0.0001679809   0.0010497614   0              0.053233399    0.69841607   
+      2000   1.3516746      1.1693535      0.00031932331  0.0021450754   0              0.10877677     0.058141137  
+      3000   1.3294093      1.1539986      0.00032558495  0.0022345521   0              0.11331414     0.085892255  
+      4000   1.3049311      1.1174444      0.00039637116  0.0026520968   0              0.13448783     0.10574422   
+      5000   1.2790124      1.1209176      0.0004519172   0.0032635257   0              0.16549339     0.59225702   
+      6000   1.2631214      1.0868777      0.00052274216  0.003527049    0              0.17885666     0.26093936   
+      7000   1.2520054      1.0780954      0.00051683183  0.0038111141   0              0.1932616     -0.0014733978 
+      8000   1.2412037      1.0587149      0.00056620143  0.0038329297   0              0.19436786     0.31576462   
+      9000   1.2242125      1.0699712      0.00065335672  0.0039948578   0              0.20257924     0.19755012   
+     10000   1.2155758      1.0279682      0.00059730828  0.004142635    0              0.21007302     0.30022953   
+Loop time of 1.92412 on 4 procs for 10000 steps with 20284 atoms
+
+Performance: 44903.607 tau/day, 5197.177 timesteps/s, 105.420 Matom-step/s
+97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.026855   | 0.027529   | 0.028377   |   0.4 |  1.43
+Neigh   | 0.0073723  | 0.007433   | 0.0075693  |   0.1 |  0.39
+Comm    | 0.062837   | 0.065574   | 0.066747   |   0.6 |  3.41
+Output  | 0.00072894 | 0.00076558 | 0.00083361 |   0.0 |  0.04
+Modify  | 1.7861     | 1.7926     | 1.8        |   0.4 | 93.16
+Other   |            | 0.03026    |            |       |  1.57
+
+Nlocal:           5071 ave        5096 max        5051 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+Nghost:             44 ave          51 max          40 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 500
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0)
+
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip #tstat yes
+
+#dump           1 all custom 500 dump2.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.0002 units box remap v
+
+run             30000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.02
+  SRD max distance & max velocity = 0.08 40
+  SRD grid counts: 288 288 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1
+  SRD per actual grid cell = 0.26976265
+  SRD viscosity = 1.0312189
+  big/SRD mass density ratio = 20.672578
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 12.826666 40
+  ave/max big velocity = 0.53469722 1.7415554
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 44 44 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton/tri
+      stencil: half/multi/2d/tri
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 17.6 | 17.6 | 17.61 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+     10000   1.0416233      0              0.0005972922   0.0041426543   0              0.210074       0.016213064  
+     11000   1.0366852      1.0236717      0.00066926382  0.004404743    0              0.22336452     0.097686059  
+     12000   1.028695       1.0023004      0.00065323121  0.0043971164   0              0.22297777     0.30007875   
+     13000   1.0223214      1.0296267      0.00060201395  0.0041815724   0              0.21204754     0.17307062   
+     14000   1.0210601      1.0092227      0.00057020066  0.0041936718   0              0.2126611      0.13379405   
+     15000   1.0169223      1.003359       0.00060818329  0.0046120335   0              0.23387622     0.39144341   
+     16000   1.012222       0.99937463     0.00060471571  0.004533278    0              0.22988253     0.16026051   
+     17000   1.0087993      0.98937449     0.00061843646  0.0048888197   0              0.24791205     0.095507016  
+     18000   1.0030288      0.94092316     0.00054252694  0.0046740839   0              0.2370228     -0.070838649  
+     19000   1.0010739      0.99759814     0.00054041829  0.0045481798   0              0.2306382      0.1944996    
+     20000   1.004189       1.0157285      0.00053330893  0.0044999261   0              0.22819125     0.14452619   
+     21000   0.99601133     1.003771       0.00053282188  0.0048954851   0              0.24825005     0.20196263   
+     22000   0.99445408     1.0163465      0.00059954941  0.0051668276   0              0.26200983     0.21332194   
+     23000   0.99663947     0.94920707     0.00057729723  0.0051052499   0              0.25888722     0.19282224   
+     24000   0.99500015     1.0021742      0.00064312956  0.0053430656   0              0.27094686     0.18044164   
+     25000   0.99388189     0.98446723     0.00060150964  0.0054017824   0              0.27392438     0.18844037   
+     26000   0.99632932     0.94670024     0.00052479857  0.004905147    0              0.24874        0.17961314   
+     27000   0.99112962     1.0247118      0.00053159824  0.004752248    0              0.2409865      0.12037737   
+     28000   0.98887153     0.97734068     0.00052255365  0.0050199491   0              0.25456162     0.29110866   
+     29000   0.98938025     0.99467239     0.00053095044  0.0050303107   0              0.25508706     0.59776339   
+     30000   0.99081592     0.98822122     0.00056693985  0.0052452228   0              0.26598525     0.0150843    
+     31000   0.99050903     1.0184912      0.00056742049  0.0056515686   0              0.28659104     0.07877756   
+     32000   0.98929926     0.99257634     0.00058111732  0.005740055    0              0.29107819     0.19146041   
+     33000   0.98698723     0.94872564     0.00056547335  0.0057628447   0              0.29223385     0.076755599  
+     34000   0.98967998     0.98777081     0.00056045905  0.0055645603   0              0.28217885     0.095025284  
+     35000   0.98777734     0.95746323     0.00050104756  0.0055630681  -4.7847642e-05  0.28210318     0.25667997   
+     36000   0.98661597     0.98801246     0.00047074618  0.0054500805  -5.8956193e-05  0.27637358     0.18221607   
+     37000   0.98390111     0.9837894      0.00044581144  0.0054703357  -7.4197741e-05  0.27740072     0.11959303   
+     38000   0.98092646     1.0142057      0.0004945556   0.0056372628  -8.6736668e-05  0.2858656      0.017325263  
+     39000   0.98125957     0.94219822     0.00059691168  0.0060914156  -9.9726556e-05  0.30889569     0.0081217281 
+     40000   0.98362942     0.9649582      0.00062286697  0.0063736358  -0.00010700337  0.32320707     0.293121     
+Loop time of 5.08621 on 4 procs for 30000 steps with 20284 atoms
+
+Performance: 50961.296 tau/day, 5898.298 timesteps/s, 119.641 Matom-step/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.084321   | 0.084948   | 0.086233   |   0.3 |  1.67
+Neigh   | 0.027521   | 0.029247   | 0.030632   |   0.7 |  0.58
+Comm    | 0.19101    | 0.20262    | 0.2068     |   1.5 |  3.98
+Output  | 0.0019581  | 0.0020369  | 0.0022544  |   0.3 |  0.04
+Modify  | 4.681      | 4.6884     | 4.7051     |   0.4 | 92.18
+Other   |            | 0.07891    |            |       |  1.55
+
+Nlocal:           5071 ave        5197 max        4951 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:             44 ave          50 max          41 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:           5.75 ave          12 max           0 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+
+Total # of neighbors = 23
+Ave neighs/atom = 0.0011338986
+Neighbor list builds = 1500
+Dangerous builds = 0
+Total wall time: 0:00:07
diff --git a/examples/ASPHERE/line/log.21Sep24.line.srd.g++.8 b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.8
new file mode 100644
index 0000000000..13b28fce8e
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.8
@@ -0,0 +1,323 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line boxes, solvated by SRD particles
+
+units           lj
+atom_style      line
+atom_modify     first big
+dimension       2
+
+read_data       data.line.srd
+Reading data file ...
+  orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  4 by 2 by 1 MPI processor grid
+  reading atoms ...
+  400 atoms
+  400 lines
+  read_data CPU = 0.002 seconds
+
+# add small particles as hi density lattice
+
+lattice         sq 0.4
+Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
+region          plane block INF INF INF INF -0.001 0.001
+lattice         sq 10.0
+Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777
+create_atoms    2 region plane
+Created 33489 atoms
+  using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  create_atoms CPU = 0.001 seconds
+
+group           big type 1
+400 atoms in group big
+group           small type 2
+33489 atoms in group small
+set             group small mass 0.01
+Setting atom values ...
+  33489 settings made for mass
+
+# delete overlaps
+# must set 1-2 cutoff to non-zero value
+
+pair_style      lj/cut  1.5
+pair_coeff      1 1 1.0 1.0
+pair_coeff      2 2 0.0 1.0 0.0
+pair_coeff      1 2 1.0 1.0
+
+delete_atoms    overlap 1.5 small big
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.8
+  ghost atom cutoff = 1.8
+  binsize = 0.9, bins = 64 64 2
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313)
+Deleted 13605 atoms, new total = 20284
+
+# SRD run
+
+reset_timestep  0
+
+velocity        small create 1.44 87287 loop geom
+
+neighbor        0.8 multi
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra big include big
+
+comm_modify     mode multi group big vel yes
+neigh_modify    include big
+
+# no pairwise interactions with small particles
+
+pair_style      line/lj 2.5
+pair_coeff      1 1 1.0  1.0 1.0 1.0 2.5
+pair_coeff      2 2 0.0  0.0 0.0 1.0 0.0
+pair_coeff      1 2 1.0  0.2 1.0 0.2 2.5
+
+# use fix SRD to push small particles out from inside big ones
+# if comment out, big particles won't see SRD particles
+
+timestep        0.0002
+
+fix             1 big rigid molecule
+  100 rigid bodies with 400 atoms
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip
+
+fix             3 all deform 1 x scale 1.25 y scale 1.25
+fix             4 all enforce2d
+
+# diagnostics
+
+compute         tsmall small temp/deform
+compute         tbig big temp
+variable        pebig equal pe*atoms/count(big)
+variable        ebig equal etotal*atoms/count(big)
+
+compute_modify  tbig extra/dof -350
+
+compute         1 big erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+thermo          1000
+thermo_style    custom step c_tsmall f_2[9] c_1 etotal                 v_pebig v_ebig press
+thermo_modify   temp tbig
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
+
+compute         10 big property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+- fix srd command: doi:10.1063/1.3419070
+
+@Article{Petersen10,
+ author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and
+ G. S. Grest and in 't Veld, P. J. and P. R. Schunk},
+ title =   {Mesoscale Hydrodynamics via Stochastic Rotation
+    Dynamics: Comparison with {L}ennard-{J}ones Fluid},
+ journal = {J.~Chem.\ Phys.},
+ year =    2010,
+ volume =  132,
+ pages =   174106
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71)
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.04
+  SRD max distance & max velocity = 0.16 40
+  SRD grid counts: 230 230 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1
+  SRD per actual grid cell = 0.45503978
+  SRD viscosity = 1.0732692
+  big/SRD mass density ratio = 12.298053
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 15.906001 29.105426
+  ave/max big velocity = 0 0
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 35 35 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton
+      stencil: half/multi/2d
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 9.752 | 9.762 | 9.781 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+         0   1.4809886      0              0              0              0              0              0            
+      1000   1.2265081      1.1522909      0.00027866069  0.0022427232   0              0.1137285      0.58262976   
+      2000   1.1757141      1.1251323      0.00040597152  0.003287261    0              0.16669701     0.27109853   
+      3000   1.126304       1.0646585      0.00050542958  0.0040748897   0              0.20663766     0.36959653   
+      4000   1.1140297      1.0761435      0.00060430927  0.0052863645   0              0.26807154     0.35099205   
+      5000   1.0823307      1.0256814      0.00066557681  0.0051213284   0              0.25970256     0.28491631   
+      6000   1.0656188      1.0387091      0.00066454105  0.005213537    0              0.26437846     0.2150581    
+      7000   1.0600108      1.0099931      0.0007238719   0.005470459    0              0.27740698     0.21846568   
+      8000   1.0464374      1.0049819      0.00061068366  0.0053702582   0              0.27232579     0.1326171    
+      9000   1.0381097      1.0126049      0.00057318728  0.0055976321   0              0.28385592     0.16797796   
+     10000   1.0312982      1.0018962      0.00050597007  0.0051153126   0              0.2593975      0.15281043   
+Loop time of 1.2997 on 8 procs for 10000 steps with 20284 atoms
+
+Performance: 132953.355 tau/day, 7694.060 timesteps/s, 156.066 Matom-step/s
+96.7% CPU use with 8 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.01406    | 0.014495   | 0.01532    |   0.3 |  1.12
+Neigh   | 0.0051916  | 0.0053424  | 0.0054386  |   0.1 |  0.41
+Comm    | 0.062053   | 0.065305   | 0.069014   |   0.9 |  5.02
+Output  | 0.00062289 | 0.00065254 | 0.00077243 |   0.0 |  0.05
+Modify  | 1.169      | 1.178      | 1.1905     |   0.6 | 90.64
+Other   |            | 0.03589    |            |       |  2.76
+
+Nlocal:         2535.5 ave        2637 max        2476 min
+Histogram: 1 3 1 1 0 0 0 0 1 1
+Nghost:         31.125 ave          42 max          25 min
+Histogram: 3 0 1 2 0 0 0 0 1 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 8 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 500
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0)
+
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip #tstat yes
+
+#dump           1 all custom 500 dump2.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.0002 units box remap v
+
+run             40000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.04
+  SRD max distance & max velocity = 0.16 40
+  SRD grid counts: 288 288 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1
+  SRD per actual grid cell = 0.26976265
+  SRD viscosity = 1.5799049
+  big/SRD mass density ratio = 20.672578
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 1
+  ave/max small velocity = 12.481632 40
+  ave/max big velocity = 0.58815233 1.5489134
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 44 44 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton/tri
+      stencil: half/multi/2d/tri
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 11.95 | 11.95 | 11.95 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+     10000   0.98889306     0              0.00050595647  0.0051153289   0              0.25939833     0.020019811  
+     11000   0.98995417     0.99721412     0.0005166709   0.0054320552   0              0.27545952     0.03376188   
+     12000   0.99401168     0.95502319     0.00053659416  0.0054974426   0              0.27877531     0.056856034  
+     13000   0.98790692     0.96488357     0.00061076364  0.0053196554   0              0.26975972     0.2677228    
+     14000   0.98939233     0.98809694     0.00052317779  0.0050536922   0              0.25627273     0.20381427   
+     15000   0.99046365     0.97048828     0.00056914402  0.0053274908   0              0.27015706     0.082163088  
+     16000   0.99743447     1.0111983      0.00053706165  0.0048068384   0              0.24375478     0.06429569   
+     17000   0.99622359     1.0124982      0.0005905197   0.0055966416  -7.4541903e-05  0.2838057      0.25418037   
+     18000   0.99283929     0.99581721     0.00061730878  0.0059098964  -0.00014754106  0.29969084     0.12701702   
+     19000   0.99175517     1.0115581      0.0005128714   0.0059214809  -0.00046203987  0.30027829     0.2640506    
+     20000   0.98895811     0.97731528     0.00052294314  0.0055670021  -0.0016029702   0.28230268     0.26239209   
+     21000   0.98904093     0.98120258     0.00054169978  0.0052762731  -0.0026834879   0.26755981     0.15432481   
+     22000   0.98773149     0.99217218     0.00056091602  0.0052754729  -0.0044093345   0.26751923     0.2208051    
+     23000   0.98802862     0.96564549     0.00062226338  0.0053263454  -0.008790914    0.27009898     0.18058977   
+     24000   0.98754002     1.024015       0.00057178953  0.0054083382  -0.0094859317   0.27425683     0.01598147   
+     25000   0.98656341     0.94647246     0.00066215791  0.0053555849  -0.014877058    0.27158171     0.28794628   
+     26000   0.98750471     1.0077626      0.00058955769  0.0057081639  -0.013151869    0.28946099     0.20814911   
+     27
\ No newline at end of file

From 2a6fdfec02ed1ed1e93d2724e9a706ad020fafce Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 Sep 2024 22:20:24 -0400
Subject: [PATCH 105/336] improve error message and labelmap detection

---
 src/reader_xyz.cpp | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 085bd807f1..393d471858 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -19,6 +19,7 @@
 
 #include "atom.h"
 #include "error.h"
+#include "label_map.h"
 #include "memory.h"
 #include "tokenizer.h"
 
@@ -175,7 +176,14 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
       ++nid;
 
       auto values = ValueTokenizer(line);
-      mytype = utils::expand_type_int(FLERR, values.next_string(), Atom::ATOM, lmp);
+      auto label = values.next_string();
+
+      // must have a complete atom type label map to parse xyz files with string labels
+      if (!utils::is_integer(label)) {
+        if (!atom->labelmapflag || !atom->lmap->is_complete(Atom::ATOM))
+          error->one(FLERR, "Must define atom labelmap to parse XYZ files with strings for types");
+      }
+      mytype = utils::expand_type_int(FLERR, label, Atom::ATOM, lmp);
       myx = values.next_double();
       myy = values.next_double();
       myz = values.next_double();
@@ -202,6 +210,8 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
     }
   } catch (TokenizerException &e) {
     error->one(FLERR, "Error reading xyz file: {}", e.what());
+  } catch (LAMMPSAbortException &e) {
+    throw e;
   }
 }
 

From abb8b5ae453f03a043ee01cfaae6e34c3004e95b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 22 Sep 2024 00:11:03 -0400
Subject: [PATCH 106/336] reorder to avoid overflows

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

diff --git a/src/RHEO/compute_rheo_surface.cpp b/src/RHEO/compute_rheo_surface.cpp
index 4ff9587f6c..8af60afeda 100644
--- a/src/RHEO/compute_rheo_surface.cpp
+++ b/src/RHEO/compute_rheo_surface.cpp
@@ -127,9 +127,9 @@ void ComputeRHEOSurface::compute_peratom()
   size_t nbytes = nmax_store * sizeof(double);
   memset(&divr[0], 0, nbytes);
   memset(&rsurface[0], 0, nbytes);
-  memset(&nsurface[0][0], 0, dim * nbytes);
-  memset(&gradC[0][0], 0, dim * dim * nbytes);
-  memset(&B[0][0], 0, dim * dim * nbytes);
+  memset(&nsurface[0][0], 0, nbytes * dim);
+  memset(&gradC[0][0], 0, nbytes * dim * dim);
+  memset(&B[0][0], 0, nbytes * dim * dim);
 
   // loop over neighbors to calculate the average orientation of neighbors
   for (ii = 0; ii < inum; ii++) {

From cfe96064e84e0a81bea85952cdfbd862b296b316 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 23 Sep 2024 12:39:16 -0600
Subject: [PATCH 107/336] Fixing errors in RHEO doc files

---
 doc/src/compute_rheo_property_atom.rst | 2 +-
 doc/src/fix_rheo.rst                   | 3 +--
 2 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/doc/src/compute_rheo_property_atom.rst b/doc/src/compute_rheo_property_atom.rst
index f34b2225f5..5840cd8acc 100644
--- a/doc/src/compute_rheo_property_atom.rst
+++ b/doc/src/compute_rheo_property_atom.rst
@@ -81,7 +81,7 @@ includes *xx*, *xy*, *yx*, and *yy*. In 3D, this includes *xx*, *xy*, *xz*,
 Many properties require their respective fixes, listed below in related
 commands, be defined. For instance, the *viscosity* attribute is the
 viscosity of a particle calculated by
-:doc:`fix rheo/viscous <fix_rheo_viscosity>`. The meaning of less obvious
+:doc:`fix rheo/viscosity <fix_rheo_viscosity>`. The meaning of less obvious
 properties is described below.
 
 The *phase* property indicates whether the particle is in a fluid state,
diff --git a/doc/src/fix_rheo.rst b/doc/src/fix_rheo.rst
index 3c7f8449c7..cf135ae0af 100644
--- a/doc/src/fix_rheo.rst
+++ b/doc/src/fix_rheo.rst
@@ -16,8 +16,7 @@ Syntax
 * kstyle = *quintic* or *RK0* or *RK1* or *RK2*
 * zmin = minimal number of neighbors for reproducing kernels
 * zero or more keyword/value pairs may be appended to args
-* keyword = *thermal* or *interface/reconstruct* or *surface/detection* or
-            *shift* or *rho/sum* or *density* or *self/mass* or *speed/sound*
+* keyword = *thermal* or *interface/reconstruct* or *surface/detection* or *shift* or *rho/sum* or *density* or *self/mass* or *speed/sound*
 
   .. parsed-literal::
 

From d787ecdcb39861d6fc794a5e9a1ce573852931ce Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 Sep 2024 14:44:16 -0400
Subject: [PATCH 108/336] clarify docs for XYZ file format

---
 doc/src/read_dump.rst | 40 +++++++++++++++++++++++++---------------
 1 file changed, 25 insertions(+), 15 deletions(-)

diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst
index f912390b10..a803feb65e 100644
--- a/doc/src/read_dump.rst
+++ b/doc/src/read_dump.rst
@@ -115,10 +115,11 @@ to tell LAMMPS how many parallel files exist, via its specified
 
 The format of the dump file is selected through the *format* keyword.
 If specified, it must be the last keyword used, since all remaining
-arguments are passed on to the dump reader.  The *native* format is
-for native LAMMPS dump files, written with a :doc:`dump atom <dump>`
-or :doc:`dump custom <dump>` command.  The *xyz* format is for generic XYZ
-formatted dump files.  These formats take no additional values.
+arguments are passed on to the dump reader.  The *native* format is for
+native LAMMPS dump files, written with a :doc:`dump atom <dump>` or
+:doc:`dump custom <dump>` command.  The *xyz* format is for generic XYZ
+formatted dump files (see details below).  These formats take no
+additional values.
 
 The *molfile* format supports reading data through using the `VMD <vmd_>`_
 molfile plugin interface. This dump reader format is only available,
@@ -231,17 +232,26 @@ will then have a label corresponding to the fix-ID rather than "x" or
 labels for fields *id* and *type*\ .
 
 For dump files in *xyz* format, only the *type*, *x*, *y*, and *z*
-fields are supported.  If the atoms have an integer number as label
-(like when they are created with default setting by :doc:`dump style
-<dump>` *xyz*), that number will be used at atom type. The the atom
-label is a string, it is required that a map is created using the
-:doc:`labelmap command <labelmap>` that maps those labels to the
-(numeric) atom types that LAMMPS uses.  The xyz format dump file does
-not store atom IDs, so these are assigned consecutively to the atoms as
-they appear in the dump file, starting from 1.  Thus you should ensure
-that order of atoms is consistent from snapshot to snapshot in the XYZ
-dump file.  See the :doc:`dump_modify sort <dump_modify>` command if the
-XYZ dump file was written by LAMMPS.
+fields are supported.  There are many variants of the XYZ file format.
+LAMMPS will read the number of atoms from the first line of each frame,
+ignore the second (title) line, and then read one line for each atom in the format:
+
+.. parsed-literal::
+
+   <label> <x coordinate>  <y coordinate> <z coordinate>
+
+
+If label is an integer number as label (like with XYZ files created by
+created with default settings by :doc:`dump style <dump>` *xyz*), that
+number will be used at atom type.  If the atom label is a string, then
+it is required that a map is created using the :doc:`labelmap command
+<labelmap>`. This map needs to associate each (numeric) atom type with
+one string label and that numeric type is stored.  The xyz format dump
+file does not store atom IDs, so these are assigned consecutively to the
+atoms as they appear in the dump file, starting from 1.  Thus you should
+ensure that order of atoms is consistent from snapshot to snapshot in
+the XYZ dump file.  See the :doc:`dump_modify sort <dump_modify>`
+command if the XYZ dump file was written by LAMMPS.
 
 For dump files in *molfile* format, the *x*, *y*, *z*, *vx*, *vy*, and
 *vz* fields can be specified.  However, not all molfile formats store

From e68851edaedd3750328512ef3a450801fcc05e9d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 Sep 2024 14:54:54 -0400
Subject: [PATCH 109/336] fix cut-n-modify issue

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

diff --git a/src/library.cpp b/src/library.cpp
index 75d6fecc18..0065f10454 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -509,10 +509,9 @@ void lammps_error(void *handle, int error_type, const char *error_text)
 
 This function tells LAMMPS to expand the string in *cmd* like it would process
 an input line fed to :cpp:func:`lammps_command` **without** executing it.
-The entire string is considered as command and need not have a
-(final) newline character.  Newline characters in the body of the
-string, however, will be treated as part of the command and will **not**
-start a second command.
+The *entire* string is considered as input and need not have a (final) newline
+character.  Newline characters in the body of the string, however, will be
+treated as part of the command and will **not** start a second command.
 
 The function returns the expanded string in a new string buffer that
 must be freed with :cpp:func:`lammps_free` after use to avoid a memory leak.

From bb0ead0ee3549dd9eb95be91d4d8a1df824fd3d1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 24 Sep 2024 10:56:46 -0400
Subject: [PATCH 110/336] fix cut-n-paste bug

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

diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index c725707b29..9144ecde71 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -220,7 +220,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
 
   // allocate angle style arrays:
 
-  n = atom->nbondtypes;
+  n = atom->nangletypes;
   for (int m = 0; m < nadapt; ++m)
     if (adapt[m].which == ANGLE) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
 }

From 17c5643d6640e80313a4c173381d11c36c508a4c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2024 11:59:30 -0400
Subject: [PATCH 111/336] cosmetic

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

diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp
index 16aafe2b15..f5f3aa457e 100644
--- a/src/EXTRA-FIX/fix_ttm.cpp
+++ b/src/EXTRA-FIX/fix_ttm.cpp
@@ -163,13 +163,13 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
 
 FixTTM::~FixTTM()
 {
-  delete [] infile;
-  delete [] outfile;
+  delete[] infile;
+  delete[] outfile;
 
   delete random;
 
-  delete [] gfactor1;
-  delete [] gfactor2;
+  delete[] gfactor1;
+  delete[] gfactor2;
 
   memory->destroy(flangevin);
 

From 385a0da892f5d6d08e207e7d73f5f6ba13529c60 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2024 12:29:26 -0400
Subject: [PATCH 112/336] update and correct description of running LAMMPS on
 Windows

---
 doc/src/Run_windows.rst | 81 ++++++++++++++++++++---------------------
 1 file changed, 40 insertions(+), 41 deletions(-)

diff --git a/doc/src/Run_windows.rst b/doc/src/Run_windows.rst
index 0c0a07f4c7..8c2eac2bc6 100644
--- a/doc/src/Run_windows.rst
+++ b/doc/src/Run_windows.rst
@@ -3,71 +3,70 @@ Running LAMMPS on Windows
 
 To run a serial (non-MPI) executable, follow these steps:
 
-* Get a command prompt by going to Start->Run... ,
-  then typing "cmd".
-* Move to the directory where you have your input script,
+* Install a LAMMPS installer package from https://packages.lammps.org/windows.html
+* Open the "Command Prompt" or "Terminal" app.
+* Change to the directory where you have your input script,
   (e.g. by typing: cd "Documents").
-* At the command prompt, type "lmp -in in.file", where
-  in.file is the name of your LAMMPS input script.
+* At the command prompt, type "lmp -in in.file.lmp", where
+  ``in.file.lmp`` is the name of your LAMMPS input script.
 
 Note that the serial executable includes support for multi-threading
-parallelization from the styles in the OPENMP packages.  To run with
-4 threads, you can type this:
+parallelization from the styles in the OPENMP and KOKKOS packages.
+To run with 4 threads, you can type this:
 
 .. code-block:: bash
 
-   lmp -in in.lj -pk omp 4 -sf omp
+   lmp -in in.lj.lmp -pk omp 4 -sf omp
+   lmp -in in.lj.lmp -k on t 4 -sf kk
+
+Alternately, you can also install a package with LAMMPS-GUI included and
+open the LAMMPS-GUI app (the package includes the command line version
+of LAMMPS as well) and open the input file in the GUI and run it from
+there.  For details on LAMMPS-GUI, see :doc:`Howto_lammps_gui`.
 
 ----------
 
-For the MPI executable, which allows you to run LAMMPS under Windows
-in parallel, follow these steps.
+For the MS-MPI executables, which allow you to run LAMMPS under Windows
+in parallel using MPI rather than multi-threading, follow these steps.
 
-Download and install a compatible MPI library binary package:
-
-* for 32-bit Windows: `mpich2-1.4.1p1-win-ia32.msi <https://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi>`_
-* for 64-bit Windows: `mpich2-1.4.1p1-win-x86-64.msi <https://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-x86-64.msi>`_
-
-The LAMMPS Windows installer packages will automatically adjust your
-path for the default location of this MPI package. After the
-installation of the MPICH2 software, it needs to be integrated into
-the system.  For this you need to start a Command Prompt in
-*Administrator Mode* (right click on the icon and select it). Change
-into the MPICH2 installation directory, then into the subdirectory
-**bin** and execute **smpd.exe -install**\ . Exit the command window.
-
-* Get a new, regular command prompt by going to Start->Run... ,
-  then typing "cmd".
-* Move to the directory where you have your input file
-  (e.g. by typing: cd "Documents").
+Download and install the MS-MPI runtime package ``msmpisetup.exe`` from
+https://www.microsoft.com/en-us/download/details.aspx?id=105289 (Note
+that the ``msmpisdk.msi`` is **only** required for **compilation** of
+LAMMPS from source on Windows using Microsoft Visual Studio). After
+installation of MS-MPI perform a reboot.
 
 Then you can run the executable in serial like in the example above
 or in parallel using MPI with one of the following commands:
 
 .. code-block:: bash
 
-   mpiexec -localonly 4 lmp -in in.file
-   mpiexec -np 4 lmp -in in.file
+   mpiexec -localonly 4 lmp -in in.file.lmp
+   mpiexec -np 4 lmp -in in.file.lmp
 
-where in.file is the name of your LAMMPS input script. For the latter
-case, you may be prompted to enter the password that you set during
-installation of the MPI library software.
+where ``in.file.lmp`` is the name of your LAMMPS input script. For the
+latter case, you may be prompted to enter the password that you set
+during installation of the MPI library software.
 
 In this mode, output may not immediately show up on the screen, so if
 your input script takes a long time to execute, you may need to be
 patient before the output shows up.
 
-The parallel executable can also run on a single processor by typing
-something like this:
+Note that the parallel executable also includes OpenMP multi-threading
+through both the OPENMP and the KOKKOS package, which can be combined
+with MPI using something like:
 
 .. code-block:: bash
 
-   lmp -in in.lj
+   mpiexec -localonly 2 lmp -in in.lj.lmp -pk omp 2 -sf omp
+   mpiexec -localonly 2 lmp -in in.lj.lmp -kokkos on t 2 -sf kk
 
-Note that the parallel executable also includes OpenMP
-multi-threading, which can be combined with MPI using something like:
-
-.. code-block:: bash
-
-   mpiexec -localonly 2 lmp -in in.lj -pk omp 2 -sf omp
+-------------
 
+MPI parallelization will work for *all* functionality in LAMMPS and in
+many cases the MPI parallelization is more efficient than
+multi-threading since LAMMPS was designed from ground up for MPI
+parallelization using domain decomposition.  Multi-threading is only
+available for selected styles and implemented on top of the MPI
+parallelization.  Multi-threading is most useful for systems with large
+load imbalances when using domain decomposition and a smaller number
+of threads (<= 8).

From 703693036016ae647e33a15130fa52239f7b853c Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Wed, 25 Sep 2024 15:17:43 -0600
Subject: [PATCH 113/336] Patches to fix pour

---
 src/GRANULAR/fix_pour.cpp | 260 ++++++++++++++++++++------------------
 src/GRANULAR/fix_pour.h   |   2 +-
 2 files changed, 135 insertions(+), 127 deletions(-)

diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index a4e76aa87a..874d9a913f 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -61,6 +61,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   extscalar = 0;
   time_depend = 1;
+  initialize_flag = 0;
 
   if (!atom->radius_flag || !atom->rmass_flag)
     error->all(FLERR, "Fix pour requires atom attributes radius, rmass");
@@ -156,10 +157,6 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
   memory->create(coords, natom_max, 4, "pour:coords");
   memory->create(imageflags, natom_max, "pour:imageflags");
 
-  // find max atom and molecule IDs just once
-
-  if (idnext) find_maxid();
-
   // random number generator, same for all procs
   // warm up the generator 30x to avoid correlations in first-particle
   // positions if runs are repeated with consecutive seeds
@@ -173,95 +170,6 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
   MPI_Comm_size(world, &nprocs);
   recvcounts = new int[nprocs];
   displs = new int[nprocs];
-
-  // grav = gravity in distance/time^2 units
-  // assume grav = -magnitude at this point, enforce in init()
-
-  auto fixlist = modify->get_fix_by_style("^gravity");
-  if (fixlist.size() != 1)
-    error->all(FLERR, "There must be exactly one fix gravity defined for fix pour");
-  auto fixgrav = dynamic_cast<FixGravity *>(fixlist.front());
-
-  grav = -fixgrav->magnitude * force->ftm2v;
-
-  // nfreq = timesteps between insertions
-  // should be time for a particle to fall from top of insertion region
-  //   to bottom, taking into account that the region may be moving
-  // set these 2 eqs equal to each other, solve for smallest positive t
-  //   x = zhi + vz*t + 1/2 grav t^2
-  //   x = zlo + rate*t
-  //   gives t = [-(vz-rate) - sqrt((vz-rate)^2 - 2*grav*(zhi-zlo))] / grav
-  //   where zhi-zlo > 0, grav < 0, and vz & rate can be either > 0 or < 0
-
-  double v_relative, delta;
-  if (domain->dimension == 3) {
-    v_relative = vz - rate;
-    delta = zhi - zlo;
-  } else {
-    v_relative = vy - rate;
-    delta = yhi - ylo;
-  }
-  double t = (-v_relative - sqrt(v_relative * v_relative - 2.0 * grav * delta)) / grav;
-  nfreq = static_cast<int>(t / update->dt + 0.5);
-
-  // 1st insertion on next timestep
-
-  force_reneighbor = 1;
-  next_reneighbor = update->ntimestep + 1;
-  nfirst = next_reneighbor;
-  ninserted = 0;
-
-  // nper = # to insert each time
-  // depends on specified volume fraction
-  // volume = volume of insertion region
-  // volume_one = volume of inserted particle (with max possible radius)
-  // in 3d, ensure dy >= 1, for quasi-2d simulations
-
-  double volume, volume_one = 1.0;
-
-  molradius_max = 0.0;
-  if (mode == MOLECULE) {
-    for (int i = 0; i < nmol; i++) molradius_max = MAX(molradius_max, onemols[i]->molradius);
-  }
-
-  if (domain->dimension == 3) {
-    if (region_style == 1) {
-      double dy = yhi - ylo;
-      if (dy < 1.0) dy = 1.0;
-      volume = (xhi - xlo) * dy * (zhi - zlo);
-    } else
-      volume = MY_PI * rc * rc * (zhi - zlo);
-    if (mode == MOLECULE) {
-      volume_one = MY_4PI3 * molradius_max * molradius_max * molradius_max;
-    } else if (dstyle == ONE || dstyle == RANGE) {
-      volume_one = MY_4PI3 * radius_max * radius_max * radius_max;
-    } else if (dstyle == POLY) {
-      volume_one = 0.0;
-      for (int i = 0; i < npoly; i++)
-        volume_one += (MY_4PI3 * radius_poly[i] * radius_poly[i] * radius_poly[i]) * frac_poly[i];
-    }
-  } else {
-    volume = (xhi - xlo) * (yhi - ylo);
-    if (mode == MOLECULE) {
-      volume_one = MY_PI * molradius_max * molradius_max;
-    } else if (dstyle == ONE || dstyle == RANGE) {
-      volume_one = MY_PI * radius_max * radius_max;
-    } else if (dstyle == POLY) {
-      volume_one = 0.0;
-      for (int i = 0; i < npoly; i++)
-        volume_one += (MY_PI * radius_poly[i] * radius_poly[i]) * frac_poly[i];
-    }
-  }
-
-  nper = static_cast<int>(volfrac * volume / volume_one);
-  if (nper == 0) error->all(FLERR, "Fix pour insertion count per timestep is 0");
-  int nfinal = update->ntimestep + 1 + ((bigint) ninsert - 1) / nper * nfreq;
-
-  // print stats
-
-  if (me == 0)
-    utils::logmesg(lmp, "Particle insertion: {} every {} steps, {} by step {}\n", nper, nfreq,
-                   ninsert, nfinal);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -299,9 +207,7 @@ void FixPour::init()
   region = domain->get_region_by_id(idregion);
   if (!region) error->all(FLERR, "Fix pour region {} does not exist", idregion);
 
-  // ensure gravity fix (still) exists
-  // for 3d must point in -z, for 2d must point in -y
-  // else insertion cannot work
+  // Find gravity fix
 
   auto fixlist = modify->get_fix_by_style("^gravity");
   if (fixlist.size() != 1)
@@ -310,6 +216,108 @@ void FixPour::init()
   if (fixgrav->varflag != FixGravity::CONSTANT)
     error->all(FLERR, "Fix gravity for fix pour must be constant");
 
+  // Perform one time initialization operations
+  // outside of constructor in case fix definition precedes timestep defintion/atom creation
+
+  if (!initialize_flag) {
+    initialize_flag = 1;
+
+    // find max atom and molecule IDs just once
+
+    if (idnext) find_maxid();
+
+    // grav = gravity in distance/time^2 units
+    // assume grav = -magnitude at this point, enforce in init()
+
+    grav = -fixgrav->magnitude * force->ftm2v;
+
+    // nfreq = timesteps between insertions
+    // should be time for a particle to fall from top of insertion region
+    //   to bottom, taking into account that the region may be moving
+    // set these 2 eqs equal to each other, solve for smallest positive t
+    //   x = zhi + vz*t + 1/2 grav t^2
+    //   x = zlo + rate*t
+    //   gives t = [-(vz-rate) - sqrt((vz-rate)^2 - 2*grav*(zhi-zlo))] / grav
+    //   where zhi-zlo > 0, grav < 0, and vz & rate can be either > 0 or < 0
+
+    double v_relative, delta;
+    if (domain->dimension == 3) {
+      v_relative = vz - rate;
+      delta = zhi - zlo;
+    } else {
+      v_relative = vy - rate;
+      delta = yhi - ylo;
+    }
+    double t = (-v_relative - sqrt(v_relative * v_relative - 2.0 * grav * delta)) /   grav;
+    nfreq = static_cast<int>(t / update->dt + 0.5);
+
+    // 1st insertion on next timestep
+
+    force_reneighbor = 1;
+    next_reneighbor = update->ntimestep + 1;
+    nfirst = next_reneighbor;
+    ninserted = 0;
+
+    // nper = # to insert each time
+    // depends on specified volume fraction
+    // volume = volume of insertion region
+    // volume_one = volume of inserted particle (with max possible radius)
+    // in 3d, ensure dy >= max diameter, for quasi-2d simulations
+
+    double volume, volume_one = 1.0;
+
+    molradius_max = 0.0;
+    if (mode == MOLECULE) {
+      for (int i = 0; i < nmol; i++) molradius_max = MAX(molradius_max, onemols[i]->molradius);
+    }
+
+    if (domain->dimension == 3) {
+      if (region_style == 1) {
+        double dy = yhi - ylo;
+        if (dy < (2 * radius_max)) dy = (2 * radius_max);
+        volume = (xhi - xlo) * dy * (zhi - zlo);
+      } else
+        volume = MY_PI * rc * rc * (zhi - zlo);
+      if (mode == MOLECULE) {
+        volume_one = MY_4PI3 * molradius_max * molradius_max * molradius_max;
+      } else if (dstyle == ONE || dstyle == RANGE) {
+        volume_one = MY_4PI3 * radius_max * radius_max * radius_max;
+      } else if (dstyle == POLY) {
+        volume_one = 0.0;
+        for (int i = 0; i < npoly; i++)
+          volume_one += (MY_4PI3 * radius_poly[i] * radius_poly[i] * radius_poly[i]) * frac_poly[i];
+      }
+    } else {
+      volume = (xhi - xlo) * (yhi - ylo);
+      if (mode == MOLECULE) {
+        volume_one = MY_PI * molradius_max * molradius_max;
+      } else if (dstyle == ONE || dstyle == RANGE) {
+        volume_one = MY_PI * radius_max * radius_max;
+      } else if (dstyle == POLY) {
+        volume_one = 0.0;
+        for (int i = 0; i < npoly; i++)
+          volume_one += (MY_PI * radius_poly[i] * radius_poly[i]) * frac_poly[i];
+      }
+    }
+
+    nper = static_cast<int>(volfrac * volume / volume_one);
+    if (nper == 0) error->all(FLERR, "Fix pour insertion count per timestep is 0");
+    int nfinal = update->ntimestep + 1 + ((bigint) ninsert - 1) / nper * nfreq;
+
+    // print stats
+
+    if (me == 0)
+      utils::logmesg(lmp, "Particle insertion: {} every {} steps, {} by step {}\n",   nper, nfreq,
+                     ninsert, nfinal);
+  }
+
+  // ensure gravity fix (still) exists
+  // for 3d must point in -z, for 2d must point in -y
+  // else insertion cannot work
+
+  double gnew = -fixgrav->magnitude * force->ftm2v;
+  if (gnew != grav) error->all(FLERR, "Gravity changed since fix pour was created");
+
   double xgrav = fixgrav->xgrav;
   double ygrav = fixgrav->ygrav;
   double zgrav = fixgrav->zgrav;
@@ -322,9 +330,6 @@ void FixPour::init()
       error->all(FLERR, "Gravity must point in -y to use with fix pour in 2d");
   }
 
-  double gnew = -fixgrav->magnitude * force->ftm2v;
-  if (gnew != grav) error->all(FLERR, "Gravity changed since fix pour was created");
-
   // if rigidflag defined, check for rigid/small fix
   // its molecule template must be same as this one
 
@@ -895,13 +900,13 @@ void FixPour::options(int narg, char **arg)
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "region") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour region", error);
       region = domain->get_region_by_id(arg[iarg + 1]);
       if (!region) error->all(FLERR, "Fix pour region {} does not exist", arg[iarg + 1]);
       idregion = utils::strdup(arg[iarg + 1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "mol") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour mol", error);
       int imol = atom->find_molecule(arg[iarg + 1]);
       if (imol == -1) error->all(FLERR, "Molecule template ID for fix pour does not exist");
       mode = MOLECULE;
@@ -914,37 +919,37 @@ void FixPour::options(int narg, char **arg)
       molfrac[nmol - 1] = 1.0;
       iarg += 2;
     } else if (strcmp(arg[iarg], "molfrac") == 0) {
-      if (mode != MOLECULE) error->all(FLERR, "Illegal fix pour command");
-      if (iarg + nmol + 1 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (mode != MOLECULE) error->all(FLERR, "Illegal fix pour command, must specify mol keyword before molfrac");
+      if (iarg + nmol + 1 > narg) utils::missing_cmd_args(FLERR, "pour molfrac", error);
       molfrac[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       for (int i = 1; i < nmol; i++)
         molfrac[i] = molfrac[i - 1] + utils::numeric(FLERR, arg[iarg + i + 1], false, lmp);
       if (molfrac[nmol - 1] < 1.0 - EPSILON || molfrac[nmol - 1] > 1.0 + EPSILON)
-        error->all(FLERR, "Illegal fix pour command");
+        error->all(FLERR, "Illegal fix pour command molfrac: {}", molfrac[nmol - 1]);
       molfrac[nmol - 1] = 1.0;
       iarg += nmol + 1;
 
     } else if (strcmp(arg[iarg], "rigid") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour rigid", error);
       delete[] idrigid;
       idrigid = utils::strdup(arg[iarg + 1]);
       rigidflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg], "shake") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour shake", error);
       delete[] idshake;
       idshake = utils::strdup(arg[iarg + 1]);
       shakeflag = 1;
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "id") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour id", error);
       if (strcmp(arg[iarg + 1], "max") == 0)
         idnext = 0;
       else if (strcmp(arg[iarg + 1], "next") == 0)
         idnext = 1;
       else
-        error->all(FLERR, "Illegal fix pour command");
+        error->all(FLERR, "Illegal fix pour command id argument: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "ignore") == 0) {
@@ -954,27 +959,27 @@ void FixPour::options(int narg, char **arg)
       iarg += 1;
 
     } else if (strcmp(arg[iarg], "diam") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour diam", error);
       if (strcmp(arg[iarg + 1], "one") == 0) {
-        if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command");
+        if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour diam one", error);
         dstyle = ONE;
         radius_one = 0.5 * utils::numeric(FLERR, arg[iarg + 2], false, lmp);
         radius_max = radius_one;
         iarg += 3;
       } else if (strcmp(arg[iarg + 1], "range") == 0) {
-        if (iarg + 4 > narg) error->all(FLERR, "Illegal fix pour command");
+        if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "pour diam range", error);
         dstyle = RANGE;
         radius_lo = 0.5 * utils::numeric(FLERR, arg[iarg + 2], false, lmp);
         radius_hi = 0.5 * utils::numeric(FLERR, arg[iarg + 3], false, lmp);
-        if (radius_lo > radius_hi) error->all(FLERR, "Illegal fix pour command");
+        if (radius_lo > radius_hi) error->all(FLERR, "Illegal fix pour radii: {} exceeds {}", radius_lo, radius_hi);
         radius_max = radius_hi;
         iarg += 4;
       } else if (strcmp(arg[iarg + 1], "poly") == 0) {
-        if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command");
+        if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour diam poly", error);
         dstyle = POLY;
         npoly = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
-        if (npoly <= 0) error->all(FLERR, "Illegal fix pour command");
-        if (iarg + 3 + 2 * npoly > narg) error->all(FLERR, "Illegal fix pour command");
+        if (npoly <= 0) error->all(FLERR, "Illegal fix pour poly number: {}", npoly);
+        if (iarg + 3 + 2 * npoly > narg) utils::missing_cmd_args(FLERR, "pour diam poly", error);
         radius_poly = new double[npoly];
         frac_poly = new double[npoly];
         iarg += 3;
@@ -982,8 +987,10 @@ void FixPour::options(int narg, char **arg)
         for (int i = 0; i < npoly; i++) {
           radius_poly[i] = 0.5 * utils::numeric(FLERR, arg[iarg++], false, lmp);
           frac_poly[i] = utils::numeric(FLERR, arg[iarg++], false, lmp);
-          if (radius_poly[i] <= 0.0 || frac_poly[i] < 0.0)
-            error->all(FLERR, "Illegal fix pour command");
+          if (radius_poly[i] <= 0.0)
+            error->all(FLERR, "Illegal fix pour poly radius: {}", radius_poly[i]);
+          if (frac_poly[i] < 0.0)
+            error->all(FLERR, "Illegal fix pour poly fraction: {}", frac_poly[i]);
           radius_max = MAX(radius_max, radius_poly[i]);
         }
         double sum = 0.0;
@@ -994,41 +1001,42 @@ void FixPour::options(int narg, char **arg)
         error->all(FLERR, "Illegal fix pour command");
 
     } else if (strcmp(arg[iarg], "dens") == 0) {
-      if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour dens", error);
       density_lo = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       density_hi = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
-      if (density_lo > density_hi) error->all(FLERR, "Illegal fix pour command");
+      if (density_lo > density_hi) error->all(FLERR, "Illegal fix pour densities: {} exceeds {}", density_lo, density_hi);
       iarg += 3;
     } else if (strcmp(arg[iarg], "vol") == 0) {
-      if (iarg + 3 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "pour vol", error);
       volfrac = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       maxattempt = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
       iarg += 3;
     } else if (strcmp(arg[iarg], "rate") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix pour command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "pour rate", error);
       rate = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "vel") == 0) {
       if (domain->dimension == 3) {
-        if (iarg + 6 > narg) error->all(FLERR, "Illegal fix pour command");
+        if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "pour vel", error);
         vxlo = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
         vxhi = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
         vylo = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
         vyhi = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
-        if (vxlo > vxhi || vylo > vyhi) error->all(FLERR, "Illegal fix pour command");
+        if (vxlo > vxhi) error->all(FLERR, "Illegal fix pour x velocities: {} exceeds {}", vxlo, vxhi);
+        if (vylo > vyhi) error->all(FLERR, "Illegal fix pour y velocities: {} exceeds {}", vylo, vyhi);
         vz = utils::numeric(FLERR, arg[iarg + 5], false, lmp);
         iarg += 6;
       } else {
-        if (iarg + 4 > narg) error->all(FLERR, "Illegal fix pour command");
+        if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "pour vel", error);
         vxlo = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
         vxhi = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
         vy = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
         vz = 0.0;
-        if (vxlo > vxhi) error->all(FLERR, "Illegal fix pour command");
+        if (vxlo > vxhi) error->all(FLERR, "Illegal fix pour velocities: {} exceeds {}", vxlo, vxhi);
         iarg += 4;
       }
     } else
-      error->all(FLERR, "Illegal fix pour command");
+      error->all(FLERR, "Illegal fix pour command argument: {}", arg[iarg]);
   }
 }
 
diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h
index 57db2541df..deb7c7aa5d 100644
--- a/src/GRANULAR/fix_pour.h
+++ b/src/GRANULAR/fix_pour.h
@@ -37,7 +37,7 @@ class FixPour : public Fix {
   void *extract(const char *, int &) override;
 
  private:
-  int ninsert, ntype, seed;
+  int ninsert, ntype, seed, initialize_flag;
   int mode, idnext, dstyle, npoly, rigidflag, shakeflag;
   int ignoreflag, ignoreline, ignoretri;
   double radius_one, radius_max;

From 2c2eb313629258cc630c11b6989717774aab3ef1 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Wed, 25 Sep 2024 15:39:44 -0600
Subject: [PATCH 114/336] Updating example logs affected by fix pour

---
 .../log.16Mar23.granregion.box.g++.1          |  484 -------
 .../log.16Mar23.granregion.box.g++.4          |  484 -------
 .../log.16Mar23.granregion.funnel.g++.1       |  635 ---------
 .../log.16Mar23.granregion.funnel.g++.4       |  635 ---------
 .../log.16Mar23.granregion.mixer.g++.1        |  634 ---------
 .../log.16Mar23.granregion.mixer.g++.4        |  634 ---------
 .../log.27Jun24.granregion.box.g++.1          |  482 +++++++
 .../log.27Jun24.granregion.box.g++.4          |  482 +++++++
 .../log.27Jun24.granregion.funnel.g++.1       |  643 +++++++++
 .../log.27Jun24.granregion.funnel.g++.4       |  643 +++++++++
 .../log.27Jun24.granregion.mixer.g++.1        |  642 +++++++++
 .../log.27Jun24.granregion.mixer.g++.4        |  642 +++++++++
 ...drum.g++.1 => log.27Jun24.pour.drum.g++.1} |  116 +-
 ...drum.g++.4 => log.27Jun24.pour.drum.g++.4} |   44 +-
 ....g++.1 => log.27Jun24.pour.flatwall.g++.1} |  146 +--
 ....g++.4 => log.27Jun24.pour.flatwall.g++.4} |  148 ++-
 examples/granular/log.27Jun24.pour.heat.g++.1 | 1167 ++++++++++++++++
 examples/granular/log.27Jun24.pour.heat.g++.4 | 1167 ++++++++++++++++
 examples/granular/log.28Mar23.pour.heat.g++.1 | 1168 -----------------
 examples/granular/log.28Mar23.pour.heat.g++.4 | 1167 ----------------
 20 files changed, 6093 insertions(+), 6070 deletions(-)
 delete mode 100644 examples/granregion/log.16Mar23.granregion.box.g++.1
 delete mode 100644 examples/granregion/log.16Mar23.granregion.box.g++.4
 delete mode 100644 examples/granregion/log.16Mar23.granregion.funnel.g++.1
 delete mode 100644 examples/granregion/log.16Mar23.granregion.funnel.g++.4
 delete mode 100644 examples/granregion/log.16Mar23.granregion.mixer.g++.1
 delete mode 100644 examples/granregion/log.16Mar23.granregion.mixer.g++.4
 create mode 100644 examples/granregion/log.27Jun24.granregion.box.g++.1
 create mode 100644 examples/granregion/log.27Jun24.granregion.box.g++.4
 create mode 100644 examples/granregion/log.27Jun24.granregion.funnel.g++.1
 create mode 100644 examples/granregion/log.27Jun24.granregion.funnel.g++.4
 create mode 100644 examples/granregion/log.27Jun24.granregion.mixer.g++.1
 create mode 100644 examples/granregion/log.27Jun24.granregion.mixer.g++.4
 rename examples/granular/{log.28Mar23.pour.drum.g++.1 => log.27Jun24.pour.drum.g++.1} (75%)
 rename examples/granular/{log.28Mar23.pour.drum.g++.4 => log.27Jun24.pour.drum.g++.4} (89%)
 rename examples/granular/{log.28Mar23.pour.flatwall.g++.1 => log.27Jun24.pour.flatwall.g++.1} (58%)
 rename examples/granular/{log.28Mar23.pour.flatwall.g++.4 => log.27Jun24.pour.flatwall.g++.4} (57%)
 create mode 100644 examples/granular/log.27Jun24.pour.heat.g++.1
 create mode 100644 examples/granular/log.27Jun24.pour.heat.g++.4
 delete mode 100644 examples/granular/log.28Mar23.pour.heat.g++.1
 delete mode 100644 examples/granular/log.28Mar23.pour.heat.g++.4

diff --git a/examples/granregion/log.16Mar23.granregion.box.g++.1 b/examples/granregion/log.16Mar23.granregion.box.g++.1
deleted file mode 100644
index b7bdeda1d4..0000000000
--- a/examples/granregion/log.16Mar23.granregion.box.g++.1
+++ /dev/null
@@ -1,484 +0,0 @@
-LAMMPS (8 Feb 2023)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# pouring spheres into container box
-
-units		lj
-atom_style      sphere
-boundary        f f f
-dimension	3
-comm_modify     vel yes
-
-region          box block -10 10 -10 10 -10 10 units box
-create_box      2 box
-Created orthogonal box = (-10 -10 -10) to (10 10 10)
-  1 by 1 by 1 MPI processor grid
-
-pair_style	hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
-pair_coeff	* * gran/hooke
-
-region          container block -6 6 -6 6 -6 6 units box
-fix		container all wall/gran/region hooke/history 		4000.0 NULL 100.0 NULL 0.5 1 region container
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             2 all nve/sphere
-fix		3 all gravity 1.0 vector 0 0 -1
-
-region          slab block -2 2 -2 2 -2 2 units box
-fix             ins all pour 100 2 4767548 vol 0.4 10 	        diam one 1.0 region slab ignore
-Particle insertion: 48 every 566 steps, 100 by step 1133
-
-timestep	0.005
-
-compute         1 all temp
-compute_modify  1 dynamic/dof yes
-
-compute         2 all temp/sphere
-compute_modify  2 dynamic/dof yes
-
-thermo		100
-thermo_style	custom step atoms temp c_1 c_2 press
-thermo_modify   lost ignore
-compute_modify  thermo_temp dynamic/dof yes
-
-#dump		2 all image 100 image.*.jpg type type #		zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03
-#dump_modify	2 pad 5
-
-run	        5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.3
-  ghost atom cutoff = 1.3
-  binsize = 0.65, bins = 31 31 31
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gran/hooke, perpetual
-      attributes: half, newton on, size
-      pair build: half/size/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-         0           0   0              0              0              0            
-WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
-       100          30   0.803783       0.803783       0.39507978     0.0029137134 
-       200          30   1.1967995      1.1967995      0.5882574      0.0043383984 
-       300          30   1.2814686      1.2814686      0.62987441     0.0046453238 
-       400          30   0.82331082     0.82331082     0.41173176     0.0029845017 
-       500          30   0.7708462      0.7708462      0.38777784     0.0043831147 
-WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
-       600          64   0.51564897     0.51564897     0.26631577     0.0040059368 
-       700          64   0.57239348     0.57239348     0.29566901     0.0045075987 
-       800          64   0.61837087     0.61837087     0.32195387     0.0048123564 
-       900          64   0.53061888     0.53061888     0.28564763     0.0055906552 
-      1000          64   0.496299       0.496299       0.26801572     0.0061169128 
-      1100          64   0.46068308     0.46068308     0.24699057     0.0055717699 
-WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
-      1200          99   0.39206225     0.39206225     0.21356546     0.0066294211 
-      1300          99   0.38624966     0.38624966     0.21345854     0.0049051051 
-      1400          99   0.35615284     0.35615284     0.19785725     0.0046170772 
-      1500          99   0.31486693     0.31486693     0.17429055     0.0064903432 
-      1600          99   0.26369001     0.26369001     0.15095266     0.0045226847 
-      1700         100   0.1925923      0.1925923      0.11308104     0.007362313  
-      1800         100   0.13724978     0.13724978     0.083276845    0.0058136373 
-      1900         100   0.077212636    0.077212636    0.053159386    0.0016509598 
-      2000         100   0.065294031    0.065294031    0.04372752     0.0020346467 
-      2100         100   0.057431398    0.057431398    0.037977068    0.0012681098 
-      2200         100   0.059093045    0.059093045    0.037435193    0.00096610799
-      2300         100   0.03422338     0.03422338     0.025491304    0.00069886052
-      2400         100   0.020558284    0.020558284    0.016163009    0.0017260663 
-      2500         100   0.015339709    0.015339709    0.012329236    0.00041308031
-      2600         100   0.012891354    0.012891354    0.009766054    0.00030356722
-      2700         100   0.0092634449   0.0092634449   0.0073580108   0.00077723051
-      2800         100   0.0073925841   0.0073925841   0.0059932218   0.00016466767
-      2900         100   0.0081228267   0.0081228267   0.006281761    0.00013828388
-      3000         100   0.0041833223   0.0041833223   0.0035147096   0.00013160599
-      3100         100   0.0035930775   0.0035930775   0.0030039922   0.00060639771
-      3200         100   0.0030824465   0.0030824465   0.0026541293   0.00047391014
-      3300         100   0.0035087522   0.0035087522   0.0027664508   0.00014080317
-      3400         100   0.0018537868   0.0018537868   0.0017099705   6.3326674e-05
-      3500         100   0.0015371228   0.0015371228   0.0014155433   0.00021612522
-      3600         100   0.001708556    0.001708556    0.0014369892   8.1034202e-05
-      3700         100   0.00095948652  0.00095948652  0.0009788528   3.4694023e-05
-      3800         100   0.00091875668  0.00091875668  0.00086805146  3.9373686e-05
-      3900         100   0.001557068    0.001557068    0.001159526    2.5178607e-05
-      4000         100   0.00062012451  0.00062012451  0.00066806922  5.6680551e-06
-      4100         100   0.00060940771  0.00060940771  0.00065614741  1.0137901e-05
-      4200         100   0.00059538437  0.00059538437  0.00064501521  7.3679744e-06
-      4300         100   0.00052946048  0.00052946048  0.00059353641  5.9225081e-06
-      4400         100   0.00051202281  0.00051202281  0.00057524772  3.6198435e-05
-      4500         100   0.00049986632  0.00049986632  0.00055754521  2.2275519e-05
-      4600         100   0.00048187334  0.00048187334  0.00053988815  2.2015243e-05
-      4700         100   0.00045261491  0.00045261491  0.00050298355  8.9681339e-05
-      4800         100   0.00034965427  0.00034965427  0.0004278781   1.0983535e-05
-      4900         100   0.00033555621  0.00033555621  0.00041435167  2.9266598e-05
-      5000         100   0.00031387148  0.00031387148  0.00039605781  2.5628425e-05
-Loop time of 0.073938 on 1 procs for 5000 steps with 100 atoms
-
-Performance: 29213677.752 tau/day, 67624.254 timesteps/s, 6.762 Matom-step/s
-98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0084547  | 0.0084547  | 0.0084547  |   0.0 | 11.43
-Neigh   | 0.011399   | 0.011399   | 0.011399   |   0.0 | 15.42
-Comm    | 0.00077205 | 0.00077205 | 0.00077205 |   0.0 |  1.04
-Output  | 0.00042663 | 0.00042663 | 0.00042663 |   0.0 |  0.58
-Modify  | 0.049692   | 0.049692   | 0.049692   |   0.0 | 67.21
-Other   |            | 0.003194   |            |       |  4.32
-
-Nlocal:            100 ave         100 max         100 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:            164 ave         164 max         164 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 164
-Ave neighs/atom = 1.64
-Neighbor list builds = 281
-Dangerous builds = 0
-
-region          container delete
-variable        theta equal (step-5000)*(4.0*PI/5000)
-region          container block -6 6 -6 6 -6 6 units box                 rotate v_theta 0 0 0 0 0 1
-run	        5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-WARNING: Region properties for region container changed between runs, resetting its motion (src/GRANULAR/fix_wall_gran_region.cpp:101)
-Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-      5000         100   0.00031387148  0.00031387148  0.00039605781  2.6174978e-05
-      5100         100   0.54537023     0.54537023     0.30042175     0.0087427352 
-      5200         100   0.57210852     0.57210852     0.3192468      0.0098134067 
-      5300         100   0.7168108      0.7168108      0.38577893     0.011004584  
-      5400         100   0.78895524     0.78895524     0.41889428     0.013555713  
-      5500         100   0.87797874     0.87797874     0.45689223     0.01565356   
-      5600         100   0.95424379     0.95424379     0.48830429     0.014707858  
-      5700         100   1.0046012      1.0046012      0.51054927     0.01469179   
-      5800         100   1.0371453      1.0371453      0.5262568      0.015576788  
-      5900         100   1.0545743      1.0545743      0.5361173      0.01589889   
-      6000         100   1.0932949      1.0932949      0.55402214     0.017484573  
-      6100         100   1.1148364      1.1148364      0.56241126     0.01721788   
-      6200         100   1.1315267      1.1315267      0.57050887     0.017961246  
-      6300         100   1.1506124      1.1506124      0.58009471     0.017159062  
-      6400         100   1.1663328      1.1663328      0.5876586      0.017935311  
-      6500         100   1.1821086      1.1821086      0.59595161     0.018005316  
-      6600         100   1.2039397      1.2039397      0.60567523     0.021604661  
-      6700         100   1.2269912      1.2269912      0.61770225     0.018907995  
-      6800         100   1.2447034      1.2447034      0.62576519     0.020537655  
-      6900         100   1.2625323      1.2625323      0.63486698     0.02010613   
-      7000         100   1.2617127      1.2617127      0.63318163     0.019670429  
-      7100         100   1.260715       1.260715       0.63311254     0.01981063   
-      7200         100   1.2790404      1.2790404      0.64079        0.020218912  
-      7300         100   1.2760228      1.2760228      0.6395331      0.021749952  
-      7400         100   1.2799657      1.2799657      0.64139078     0.020472917  
-      7500         100   1.2846472      1.2846472      0.64343076     0.020610029  
-      7600         100   1.2883963      1.2883963      0.6449186      0.020748906  
-      7700         100   1.2926891      1.2926891      0.64684538     0.020599574  
-      7800         100   1.3033565      1.3033565      0.65126214     0.021822145  
-      7900         100   1.3025797      1.3025797      0.65069472     0.02121384   
-      8000         100   1.3052551      1.3052551      0.65209898     0.021398725  
-      8100         100   1.3069868      1.3069868      0.65304899     0.021246465  
-      8200         100   1.3091964      1.3091964      0.65438143     0.021222398  
-      8300         100   1.3101277      1.3101277      0.65518554     0.021329556  
-      8400         100   1.3117162      1.3117162      0.65551056     0.021468306  
-      8500         100   1.3143892      1.3143892      0.65683087     0.021610874  
-      8600         100   1.3164123      1.3164123      0.65789423     0.021564818  
-      8700         100   1.3186854      1.3186854      0.65914031     0.021745193  
-      8800         100   1.3216944      1.3216944      0.66041385     0.022178553  
-      8900         100   1.3207558      1.3207558      0.65988071     0.021810027  
-      9000         100   1.3213131      1.3213131      0.66020938     0.021890893  
-      9100         100   1.3224905      1.3224905      0.66088289     0.021824994  
-      9200         100   1.3240681      1.3240681      0.66183168     0.021784616  
-      9300         100   1.3254174      1.3254174      0.66279883     0.021664485  
-      9400         100   1.3326916      1.3326916      0.66633358     0.021979709  
-      9500         100   1.3405062      1.3405062      0.66975745     0.022238702  
-      9600         100   1.3363695      1.3363695      0.66742377     0.022104646  
-      9700         100   1.3363391      1.3363391      0.6673032      0.022066628  
-      9800         100   1.334875       1.334875       0.6665532      0.021902669  
-      9900         100   1.3339805      1.3339805      0.66614358     0.022018971  
-     10000         100   1.3337897      1.3337897      0.66609803     0.022184385  
-Loop time of 0.213875 on 1 procs for 5000 steps with 100 atoms
-
-Performance: 10099379.673 tau/day, 23378.194 timesteps/s, 2.338 Matom-step/s
-99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.031863   | 0.031863   | 0.031863   |   0.0 | 14.90
-Neigh   | 0.026844   | 0.026844   | 0.026844   |   0.0 | 12.55
-Comm    | 0.0011059  | 0.0011059  | 0.0011059  |   0.0 |  0.52
-Output  | 0.00072907 | 0.00072907 | 0.00072907 |   0.0 |  0.34
-Modify  | 0.14874    | 0.14874    | 0.14874    |   0.0 | 69.54
-Other   |            | 0.004595   |            |       |  2.15
-
-Nlocal:            100 ave         100 max         100 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:            186 ave         186 max         186 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 186
-Ave neighs/atom = 1.86
-Neighbor list builds = 626
-Dangerous builds = 0
-
-region          container delete
-region          container block -6 6 -6 6 -6 6 units box
-run             5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-     10000         100   1.3337897      1.3337897      0.66609803     0.022303323  
-     10100         100   0.29960521     0.29960521     0.17535846     0.0099382421 
-     10200         100   0.15737069     0.15737069     0.1024212      0.0045555648 
-     10300         100   0.087501771    0.087501771    0.070895975    0.00093482858
-     10400         100   0.069967301    0.069967301    0.059253397    0.0008760803 
-     10500         100   0.056137153    0.056137153    0.047810947    0.0009202993 
-     10600         100   0.046835352    0.046835352    0.039400006    0.0011343063 
-     10700         100   0.035422167    0.035422167    0.030746587    0.00081816474
-     10800         100   0.029180739    0.029180739    0.02627693     0.00039292712
-     10900         100   0.025094915    0.025094915    0.023244435    0.00044742245
-     11000         100   0.018014893    0.018014893    0.016862375    0.00017018411
-     11100         100   0.014549072    0.014549072    0.014551468    0.00020988549
-     11200         100   0.012586232    0.012586232    0.012569333    0.00019035396
-     11300         100   0.01003586     0.01003586     0.010253286    0.0004598214 
-     11400         100   0.0067515743   0.0067515743   0.0069569741   0.00040592883
-     11500         100   0.0057834612   0.0057834612   0.0060790719   0.00013993531
-     11600         100   0.005496335    0.005496335    0.0056855922   0.00013419698
-     11700         100   0.0051524178   0.0051524178   0.0053354591   7.4388594e-05
-     11800         100   0.004911096    0.004911096    0.0051415984   0.00010665621
-     11900         100   0.004687138    0.004687138    0.0049520306   6.7492552e-05
-     12000         100   0.0041516495   0.0041516495   0.0044351666   4.3841199e-05
-     12100         100   0.0033948026   0.0033948026   0.0036851466   4.2010682e-05
-     12200         100   0.0029584231   0.0029584231   0.0031151054   5.1583068e-05
-     12300         100   0.0028401114   0.0028401114   0.0030094644   4.5499489e-05
-     12400         100   0.002650861    0.002650861    0.0027699066   0.00015370263
-     12500         100   0.0026018053   0.0026018053   0.0027178583   3.219734e-05 
-     12600         100   0.0025788693   0.0025788693   0.0026939358   3.6615314e-05
-     12700         100   0.0024798907   0.0024798907   0.0026181033   3.0688648e-05
-     12800         100   0.0023930719   0.0023930719   0.0025491721   7.5200629e-05
-     12900         100   0.0022100795   0.0022100795   0.0024231125   2.3210159e-05
-     13000         100   0.0021267492   0.0021267492   0.0023312893   2.463758e-05 
-     13100         100   0.0020732193   0.0020732193   0.0022673707   2.5656089e-05
-     13200         100   0.0020010659   0.0020010659   0.0021834293   2.4913608e-05
-     13300         100   0.0019645929   0.0019645929   0.0021311636   6.8209063e-05
-     13400         100   0.0019236711   0.0019236711   0.0020928899   2.3805429e-05
-     13500         100   0.001857137    0.001857137    0.0020387354   3.1316165e-05
-     13600         100   0.0018399111   0.0018399111   0.0020204586   2.27689e-05  
-     13700         100   0.0016240252   0.0016240252   0.0017492695   0.00023180963
-     13800         100   0.0015856393   0.0015856393   0.0017164012   4.2480373e-05
-     13900         100   0.0014770352   0.0014770352   0.001571278    2.3192512e-05
-     14000         100   0.0013712974   0.0013712974   0.0014839763   4.7410142e-05
-     14100         100   0.0012396318   0.0012396318   0.0013778109   1.3867692e-05
-     14200         100   0.0011502319   0.0011502319   0.0012780584   0.00018410725
-     14300         100   0.0011020896   0.0011020896   0.0012348357   7.8122446e-05
-     14400         100   0.0010486644   0.0010486644   0.0011483239   0.00015074963
-     14500         100   0.00094167471  0.00094167471  0.0010033809   1.9550083e-05
-     14600         100   0.00080775791  0.00080775791  0.00087434944  4.6043659e-05
-     14700         100   0.00076176039  0.00076176039  0.00083462461  8.1916038e-05
-     14800         100   0.00073637901  0.00073637901  0.00081306941  9.1126903e-06
-     14900         100   0.00072682383  0.00072682383  0.00079396231  8.9944449e-06
-     15000         100   0.00070207518  0.00070207518  0.00077168127  2.2155171e-05
-Loop time of 0.0756704 on 1 procs for 5000 steps with 100 atoms
-
-Performance: 28544845.995 tau/day, 66076.032 timesteps/s, 6.608 Matom-step/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0079484  | 0.0079484  | 0.0079484  |   0.0 | 10.50
-Neigh   | 0.0043035  | 0.0043035  | 0.0043035  |   0.0 |  5.69
-Comm    | 0.00064796 | 0.00064796 | 0.00064796 |   0.0 |  0.86
-Output  | 0.00044137 | 0.00044137 | 0.00044137 |   0.0 |  0.58
-Modify  | 0.059329   | 0.059329   | 0.059329   |   0.0 | 78.40
-Other   |            | 0.003      |            |       |  3.97
-
-Nlocal:            100 ave         100 max         100 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:            165 ave         165 max         165 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 165
-Ave neighs/atom = 1.65
-Neighbor list builds = 101
-Dangerous builds = 0
-
-region          container delete
-variable        theta equal (step-15000)*(4.0*PI/5000)
-region          container block -6 6 -6 6 -6 6 units box                 rotate v_theta 0 0 0 1 1 1
-run	        5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-     15000         100   0.00070207518  0.00070207518  0.00077168127  2.0192237e-05
-     15100         100   1.1160127      1.1160127      0.69939857     0.01822663   
-     15200         100   1.2546016      1.2546016      0.78819474     0.017013321  
-     15300         100   1.1930613      1.1930613      0.77429911     0.015607175  
-     15400         100   1.3791371      1.3791371      0.87875984     0.018478669  
-     15500         100   1.6063158      1.6063158      0.98587325     0.027330546  
-     15600         100   1.7719925      1.7719925      1.0773314      0.025651867  
-     15700         100   1.8053439      1.8053439      1.0934572      0.033790716  
-     15800         100   1.959016       1.959016       1.1465659      0.033715025  
-     15900         100   2.1365654      2.1365654      1.2217718      0.03009529   
-     16000         100   2.2883378      2.2883378      1.2768504      0.030582689  
-     16100         100   2.4384012      2.4384012      1.3513708      0.031435936  
-     16200         100   2.3571308      2.3571308      1.29989        0.034824253  
-     16300         100   2.4671092      2.4671092      1.3516798      0.032364282  
-     16400         100   2.4411936      2.4411936      1.3385743      0.031890134  
-     16500         100   2.4930545      2.4930545      1.3635435      0.032601452  
-     16600         100   2.5771906      2.5771906      1.4113993      0.034547128  
-     16700         100   2.723199       2.723199       1.4769168      0.036582811  
-     16800         100   2.8616886      2.8616886      1.5379462      0.036224198  
-     16900         100   2.9517942      2.9517942      1.5872824      0.038757052  
-     17000         100   3.0150335      3.0150335      1.6337001      0.044031411  
-     17100         100   3.2211536      3.2211536      1.7374532      0.041483093  
-     17200         100   3.2509982      3.2509982      1.7512835      0.042718835  
-     17300         100   3.262348       3.262348       1.7648674      0.049291835  
-     17400         100   3.4050702      3.4050702      1.8352043      0.04435958   
-     17500         100   3.5236051      3.5236051      1.9003369      0.045640904  
-     17600         100   3.4005287      3.4005287      1.8404347      0.044832295  
-     17700         100   3.3190992      3.3190992      1.8154147      0.046365998  
-     17800         100   3.2981138      3.2981138      1.811389       0.04607132   
-     17900         100   3.2839466      3.2839466      1.7863773      0.045628167  
-     18000         100   3.1519747      3.1519747      1.7382103      0.041739193  
-     18100         100   3.1205305      3.1205305      1.7101547      0.043511342  
-     18200         100   3.2014874      3.2014874      1.746745       0.04452173   
-     18300         100   3.2739622      3.2739622      1.7796276      0.041345823  
-     18400         100   3.3157359      3.3157359      1.8158932      0.047414     
-     18500         100   3.5592096      3.5592096      1.9307695      0.046458132  
-     18600         100   3.6594352      3.6594352      1.9851626      0.046396953  
-     18700         100   3.6392917      3.6392917      1.9701361      0.047272883  
-     18800         100   3.8490892      3.8490892      2.0832481      0.052344106  
-     18900         100   3.8465732      3.8465732      2.0790411      0.054203126  
-     19000         100   4.010008       4.010008       2.1620722      0.054242542  
-     19100         100   4.0417392      4.0417392      2.168506       0.066484948  
-     19200         100   3.8791541      3.8791541      2.0791914      0.060788142  
-     19300         100   4.1023603      4.1023603      2.1944127      0.056461298  
-     19400         100   4.1294375      4.1294375      2.2009649      0.061099665  
-     19500         100   3.9274112      3.9274112      2.0877398      0.066068401  
-     19600         100   4.066229       4.066229       2.1678487      0.055961003  
-     19700         100   3.9829257      3.9829257      2.1184329      0.061961838  
-     19800         100   4.0303258      4.0303258      2.14544        0.053667616  
-     19900         100   3.9385166      3.9385166      2.1074364      0.060804382  
-     20000         100   3.8534401      3.8534401      2.0796496      0.057588336  
-Loop time of 0.167801 on 1 procs for 5000 steps with 100 atoms
-
-Performance: 12872385.064 tau/day, 29797.188 timesteps/s, 2.980 Matom-step/s
-99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.013849   | 0.013849   | 0.013849   |   0.0 |  8.25
-Neigh   | 0.038108   | 0.038108   | 0.038108   |   0.0 | 22.71
-Comm    | 0.0011352  | 0.0011352  | 0.0011352  |   0.0 |  0.68
-Output  | 0.00073125 | 0.00073125 | 0.00073125 |   0.0 |  0.44
-Modify  | 0.10927    | 0.10927    | 0.10927    |   0.0 | 65.12
-Other   |            | 0.004703   |            |       |  2.80
-
-Nlocal:            100 ave         100 max         100 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:            157 ave         157 max         157 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 157
-Ave neighs/atom = 1.57
-Neighbor list builds = 914
-Dangerous builds = 0
-
-region          container delete
-region          container block -6 6 -6 6 -6 6 units box
-run             5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-     20000         100   3.8534401      3.8534401      2.0796496      0.057176513  
-     20100         100   1.2993548      1.2993548      0.81360425     0.016153186  
-     20200         100   1.0761427      1.0761427      0.68479926     0.014383682  
-     20300         100   0.95889127     0.95889127     0.61193887     0.01314653   
-     20400         100   0.89684043     0.89684043     0.57475851     0.011106613  
-     20500         100   0.85901565     0.85901565     0.54372093     0.015717834  
-     20600         100   0.98438384     0.98438384     0.6079212      0.013965815  
-     20700         100   1.1061789      1.1061789      0.66511277     0.013698526  
-     20800         100   1.0615292      1.0615292      0.6269413      0.014496973  
-     20900         100   0.92980037     0.92980037     0.54727184     0.014568574  
-     21000         100   0.71248123     0.71248123     0.41945517     0.01199152   
-     21100         100   0.34785801     0.34785801     0.21699877     0.0062324631 
-     21200         100   0.2452514      0.2452514      0.15265503     0.0041094159 
-     21300         100   0.22937209     0.22937209     0.13988978     0.0034016589 
-     21400         100   0.17765021     0.17765021     0.11334596     0.0024169343 
-     21500         100   0.11484505     0.11484505     0.078119393    0.0020987046 
-     21600         100   0.077564645    0.077564645    0.056175123    0.002107237  
-     21700         100   0.049571519    0.049571519    0.039920177    0.00099127481
-     21800         100   0.0403125      0.0403125      0.032827882    0.00074671903
-     21900         100   0.02735168     0.02735168     0.023877339    0.0018186225 
-     22000         100   0.02218474     0.02218474     0.01893178     0.00061438633
-     22100         100   0.021701103    0.021701103    0.0179008      0.00068071664
-     22200         100   0.01777321     0.01777321     0.014521817    0.00045296506
-     22300         100   0.016056338    0.016056338    0.01280709     0.00038192299
-     22400         100   0.013344054    0.013344054    0.010788852    0.0002617289 
-     22500         100   0.011625836    0.011625836    0.0094362641   0.00045947089
-     22600         100   0.0068875777   0.0068875777   0.0058858647   0.00028566999
-     22700         100   0.0054081662   0.0054081662   0.0049545239   0.00029291503
-     22800         100   0.0045080107   0.0045080107   0.0042362636   0.00015217816
-     22900         100   0.0038090552   0.0038090552   0.0036905284   0.00049430003
-     23000         100   0.003551951    0.003551951    0.0033639677   0.00022478393
-     23100         100   0.0033854012   0.0033854012   0.00317485     0.00015179604
-     23200         100   0.0032951003   0.0032951003   0.0029760374   0.00015363208
-     23300         100   0.0022995179   0.0022995179   0.0023224311   0.00018791799
-     23400         100   0.0020834178   0.0020834178   0.0021434342   0.00020683744
-     23500         100   0.0019221303   0.0019221303   0.0020227484   0.00018960984
-     23600         100   0.0018393381   0.0018393381   0.0019560681   0.00021375486
-     23700         100   0.0019027035   0.0019027035   0.0020047598   0.00010932204
-     23800         100   0.0023612063   0.0023612063   0.0021895633   6.7671176e-05
-     23900         100   0.0019570853   0.0019570853   0.0018847178   5.6761457e-05
-     24000         100   0.0013011744   0.0013011744   0.0013899106   3.8847148e-05
-     24100         100   0.001281115    0.001281115    0.0013737259   3.7559904e-05
-     24200         100   0.0012136262   0.0012136262   0.0013002937   6.8727546e-05
-     24300         100   0.0011789934   0.0011789934   0.0012399341   3.7633632e-05
-     24400         100   0.0011601514   0.0011601514   0.0012186534   4.0077907e-05
-     24500         100   0.0010660295   0.0010660295   0.0011419405   0.00015757237
-     24600         100   0.00098862453  0.00098862453  0.0010869455   4.5714503e-05
-     24700         100   0.00087647136  0.00087647136  0.00091405278  3.3129869e-05
-     24800         100   0.00063913046  0.00063913046  0.00072298864  3.5424308e-05
-     24900         100   0.00062195456  0.00062195456  0.00070527087  2.6201396e-05
-     25000         100   0.00057599538  0.00057599538  0.00065623226  2.0096103e-05
-Loop time of 0.0771328 on 1 procs for 5000 steps with 100 atoms
-
-Performance: 28003659.560 tau/day, 64823.286 timesteps/s, 6.482 Matom-step/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0090635  | 0.0090635  | 0.0090635  |   0.0 | 11.75
-Neigh   | 0.012028   | 0.012028   | 0.012028   |   0.0 | 15.59
-Comm    | 0.0008345  | 0.0008345  | 0.0008345  |   0.0 |  1.08
-Output  | 0.00038777 | 0.00038777 | 0.00038777 |   0.0 |  0.50
-Modify  | 0.051619   | 0.051619   | 0.051619   |   0.0 | 66.92
-Other   |            | 0.0032     |            |       |  4.15
-
-Nlocal:            100 ave         100 max         100 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:            158 ave         158 max         158 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 158
-Ave neighs/atom = 1.58
-Neighbor list builds = 310
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/granregion/log.16Mar23.granregion.box.g++.4 b/examples/granregion/log.16Mar23.granregion.box.g++.4
deleted file mode 100644
index 0874981da4..0000000000
--- a/examples/granregion/log.16Mar23.granregion.box.g++.4
+++ /dev/null
@@ -1,484 +0,0 @@
-LAMMPS (8 Feb 2023)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# pouring spheres into container box
-
-units		lj
-atom_style      sphere
-boundary        f f f
-dimension	3
-comm_modify     vel yes
-
-region          box block -10 10 -10 10 -10 10 units box
-create_box      2 box
-Created orthogonal box = (-10 -10 -10) to (10 10 10)
-  1 by 2 by 2 MPI processor grid
-
-pair_style	hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
-pair_coeff	* * gran/hooke
-
-region          container block -6 6 -6 6 -6 6 units box
-fix		container all wall/gran/region hooke/history 		4000.0 NULL 100.0 NULL 0.5 1 region container
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             2 all nve/sphere
-fix		3 all gravity 1.0 vector 0 0 -1
-
-region          slab block -2 2 -2 2 -2 2 units box
-fix             ins all pour 100 2 4767548 vol 0.4 10 	        diam one 1.0 region slab ignore
-Particle insertion: 48 every 566 steps, 100 by step 1133
-
-timestep	0.005
-
-compute         1 all temp
-compute_modify  1 dynamic/dof yes
-
-compute         2 all temp/sphere
-compute_modify  2 dynamic/dof yes
-
-thermo		100
-thermo_style	custom step atoms temp c_1 c_2 press
-thermo_modify   lost ignore
-compute_modify  thermo_temp dynamic/dof yes
-
-#dump		2 all image 100 image.*.jpg type type #		zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03
-#dump_modify	2 pad 5
-
-run	        5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.3
-  ghost atom cutoff = 1.3
-  binsize = 0.65, bins = 31 31 31
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gran/hooke, perpetual
-      attributes: half, newton on, size
-      pair build: half/size/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 0.4843 | 0.4843 | 0.4843 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-         0           0   0              0              0              0            
-WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
-       100          30   0.803783       0.803783       0.39507978     0.0029137134 
-       200          30   1.1967995      1.1967995      0.5882574      0.0043383984 
-       300          30   1.2814686      1.2814686      0.62987441     0.0046453238 
-       400          30   0.82331082     0.82331082     0.41173176     0.0029845017 
-       500          30   0.7708462      0.7708462      0.38777784     0.0043831147 
-WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
-       600          64   0.51564897     0.51564897     0.26631577     0.0040059368 
-       700          64   0.57239348     0.57239348     0.29566901     0.0045075987 
-       800          64   0.61837087     0.61837087     0.32195387     0.0048123564 
-       900          64   0.53061888     0.53061888     0.28564763     0.0055906552 
-      1000          64   0.496299       0.496299       0.26801572     0.0061169128 
-      1100          64   0.46068308     0.46068308     0.24699057     0.0055717699 
-WARNING: Fewer insertions than requested (src/GRANULAR/fix_pour.cpp:681)
-      1200          99   0.39206225     0.39206225     0.21356546     0.0066294211 
-      1300          99   0.38624966     0.38624966     0.21345854     0.0049051051 
-      1400          99   0.35615284     0.35615284     0.19785725     0.0046170772 
-      1500          99   0.31486693     0.31486693     0.17429055     0.0064903432 
-      1600          99   0.26369001     0.26369001     0.15095266     0.0045226847 
-      1700         100   0.1925923      0.1925923      0.11308104     0.007362313  
-      1800         100   0.13724978     0.13724978     0.083276845    0.0058136373 
-      1900         100   0.077212636    0.077212636    0.053159386    0.0016509598 
-      2000         100   0.065294031    0.065294031    0.04372752     0.0020346467 
-      2100         100   0.057431398    0.057431398    0.037977068    0.0012681098 
-      2200         100   0.059093046    0.059093046    0.037435194    0.00096610935
-      2300         100   0.034223376    0.034223376    0.025491303    0.00069886041
-      2400         100   0.020558283    0.020558283    0.016163008    0.0017260646 
-      2500         100   0.015339698    0.015339698    0.012329233    0.00041312351
-      2600         100   0.012891357    0.012891357    0.0097660566   0.00030356702
-      2700         100   0.0092631621   0.0092631621   0.0073576327   0.00077729311
-      2800         100   0.0073866488   0.0073866488   0.0060126175   0.00018677664
-      2900         100   0.0081122362   0.0081122362   0.0062557089   0.00013749542
-      3000         100   0.0042333757   0.0042333757   0.0035407672   0.00016515787
-      3100         100   0.0035433278   0.0035433278   0.0029683167   0.00033693479
-      3200         100   0.0030692964   0.0030692964   0.0026495167   0.00043739373
-      3300         100   0.0033703684   0.0033703684   0.0026931948   0.00014857157
-      3400         100   0.0018405709   0.0018405709   0.0016990035   6.0202278e-05
-      3500         100   0.0014788087   0.0014788087   0.0013889916   0.00016730937
-      3600         100   0.0015932961   0.0015932961   0.0013807898   0.0001418157 
-      3700         100   0.00096238915  0.00096238915  0.00097931829  6.7974535e-05
-      3800         100   0.00093087985  0.00093087985  0.00087659377  0.0001504142 
-      3900         100   0.0015825065   0.0015825065   0.0011708936   1.9583518e-05
-      4000         100   0.00062295367  0.00062295367  0.00067129665  3.9455653e-05
-      4100         100   0.00061259406  0.00061259406  0.00065710963  1.8540759e-05
-      4200         100   0.00059619666  0.00059619666  0.00064365219  7.3779336e-06
-      4300         100   0.00051191641  0.00051191641  0.00057870947  6.3349656e-06
-      4400         100   0.00050668587  0.00050668587  0.00057057233  6.2702376e-06
-      4500         100   0.00049474942  0.00049474942  0.00055151343  1.5746831e-05
-      4600         100   0.00049309932  0.00049309932  0.00054086323  6.1021041e-06
-      4700         100   0.00049263883  0.00049263883  0.00052677244  6.0964056e-06
-      4800         100   0.00041885021  0.00041885021  0.00047389202  9.5350789e-05
-      4900         100   0.00035596444  0.00035596444  0.00042522549  5.8036712e-05
-      5000         100   0.00032946897  0.00032946897  0.00040320773  6.5350005e-06
-Loop time of 0.0763179 on 4 procs for 5000 steps with 100 atoms
-
-Performance: 28302682.620 tau/day, 65515.469 timesteps/s, 6.552 Matom-step/s
-96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0010572  | 0.0039588  | 0.0074661  |   4.6 |  5.19
-Neigh   | 0.0025868  | 0.0049885  | 0.0075283  |   3.4 |  6.54
-Comm    | 0.011862   | 0.014631   | 0.018383   |   2.0 | 19.17
-Output  | 0.0009702  | 0.0012326  | 0.0014234  |   0.5 |  1.62
-Modify  | 0.0019843  | 0.018558   | 0.036592   |  12.2 | 24.32
-Other   |            | 0.03295    |            |       | 43.17
-
-Nlocal:             25 ave          54 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost:            4.5 ave          10 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Neighs:           40.5 ave          94 max           0 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-
-Total # of neighbors = 162
-Ave neighs/atom = 1.62
-Neighbor list builds = 281
-Dangerous builds = 0
-
-region          container delete
-variable        theta equal (step-5000)*(4.0*PI/5000)
-region          container block -6 6 -6 6 -6 6 units box                 rotate v_theta 0 0 0 0 0 1
-run	        5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-WARNING: Region properties for region container changed between runs, resetting its motion (src/GRANULAR/fix_wall_gran_region.cpp:101)
-Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-      5000         100   0.00032946897  0.00032946897  0.00040320773  6.050219e-06 
-      5100         100   0.54371575     0.54371575     0.29836301     0.008148168  
-      5200         100   0.60281896     0.60281896     0.33161676     0.0083772071 
-      5300         100   0.70823011     0.70823011     0.38289657     0.0099694209 
-      5400         100   0.78467127     0.78467127     0.4133495      0.010119104  
-      5500         100   0.85741178     0.85741178     0.44761254     0.013013239  
-      5600         100   0.93241573     0.93241573     0.47879351     0.017769592  
-      5700         100   1.019104       1.019104       0.51644461     0.015312937  
-      5800         100   1.0550014      1.0550014      0.53450507     0.017227797  
-      5900         100   1.0910946      1.0910946      0.55272891     0.017469625  
-      6000         100   1.1275288      1.1275288      0.56906788     0.018958103  
-      6100         100   1.1545017      1.1545017      0.58324166     0.019220208  
-      6200         100   1.1815817      1.1815817      0.59552677     0.019397271  
-      6300         100   1.1963931      1.1963931      0.60251664     0.018382058  
-      6400         100   1.2084652      1.2084652      0.60776713     0.020027986  
-      6500         100   1.2217215      1.2217215      0.61406339     0.021750945  
-      6600         100   1.2364016      1.2364016      0.62124174     0.021701243  
-      6700         100   1.2739954      1.2739954      0.63930766     0.02025277   
-      6800         100   1.3032733      1.3032733      0.65268105     0.021684843  
-      6900         100   1.3226653      1.3226653      0.66168772     0.021187963  
-      7000         100   1.3464995      1.3464995      0.67431153     0.022066117  
-      7100         100   1.3250485      1.3250485      0.66342366     0.02109487   
-      7200         100   1.3384316      1.3384316      0.67035095     0.021554113  
-      7300         100   1.3280234      1.3280234      0.66553439     0.020829435  
-      7400         100   1.3218971      1.3218971      0.66186263     0.020882591  
-      7500         100   1.3293858      1.3293858      0.66506462     0.020897778  
-      7600         100   1.3386019      1.3386019      0.66909392     0.020754479  
-      7700         100   1.3465327      1.3465327      0.67316081     0.021231547  
-      7800         100   1.3510586      1.3510586      0.67531764     0.021053475  
-      7900         100   1.3508987      1.3508987      0.67535907     0.020769633  
-      8000         100   1.3575635      1.3575635      0.67875993     0.022020776  
-      8100         100   1.3655144      1.3655144      0.68258066     0.021016999  
-      8200         100   1.375187       1.375187       0.68732222     0.021385146  
-      8300         100   1.3799568      1.3799568      0.69000134     0.02114428   
-      8400         100   1.3755871      1.3755871      0.68757909     0.022395102  
-      8500         100   1.3708345      1.3708345      0.68509834     0.021603853  
-      8600         100   1.3689806      1.3689806      0.68388935     0.022127839  
-      8700         100   1.3697516      1.3697516      0.68411868     0.02165119   
-      8800         100   1.3700522      1.3700522      0.68423671     0.021554001  
-      8900         100   1.3705045      1.3705045      0.68451935     0.021470392  
-      9000         100   1.3715107      1.3715107      0.68506443     0.021789844  
-      9100         100   1.3707806      1.3707806      0.68467539     0.021451331  
-      9200         100   1.371112       1.371112       0.68485975     0.021479203  
-      9300         100   1.3716851      1.3716851      0.68516034     0.021515076  
-      9400         100   1.3719031      1.3719031      0.68529221     0.021502802  
-      9500         100   1.3726759      1.3726759      0.68544012     0.021585119  
-      9600         100   1.3746583      1.3746583      0.68636924     0.02206073   
-      9700         100   1.3761662      1.3761662      0.68716579     0.021533719  
-      9800         100   1.3760157      1.3760157      0.687092       0.02163129   
-      9900         100   1.3762626      1.3762626      0.68726404     0.021707045  
-     10000         100   1.376303       1.376303       0.68735031     0.022306557  
-Loop time of 0.128472 on 4 procs for 5000 steps with 100 atoms
-
-Performance: 16812995.511 tau/day, 38918.971 timesteps/s, 3.892 Matom-step/s
-98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0012241  | 0.0085024  | 0.016023   |   7.8 |  6.62
-Neigh   | 0.0051137  | 0.0079745  | 0.011012   |   3.2 |  6.21
-Comm    | 0.0050448  | 0.009504   | 0.015048   |   4.6 |  7.40
-Output  | 0.00090309 | 0.0014765  | 0.0019648  |   1.2 |  1.15
-Modify  | 0.0072253  | 0.041211   | 0.076226   |  16.7 | 32.08
-Other   |            | 0.0598     |            |       | 46.55
-
-Nlocal:             25 ave          51 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:           3.25 ave           7 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Neighs:             46 ave         101 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 184
-Ave neighs/atom = 1.84
-Neighbor list builds = 628
-Dangerous builds = 0
-
-region          container delete
-region          container block -6 6 -6 6 -6 6 units box
-run             5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-     10000         100   1.376303       1.376303       0.68735031     0.022411506  
-     10100         100   0.28192752     0.28192752     0.16298909     0.0041760951 
-     10200         100   0.14576408     0.14576408     0.10117889     0.0058653094 
-     10300         100   0.10070361     0.10070361     0.078060938    0.0041432979 
-     10400         100   0.07455595     0.07455595     0.061163197    0.0029733745 
-     10500         100   0.063531027    0.063531027    0.052515707    0.0015731241 
-     10600         100   0.049259626    0.049259626    0.041321284    0.00073083104
-     10700         100   0.037377957    0.037377957    0.032017729    0.0022631642 
-     10800         100   0.031849901    0.031849901    0.027079116    0.0014148618 
-     10900         100   0.02795233     0.02795233     0.02461403     0.00037567522
-     11000         100   0.02597858     0.02597858     0.022516094    0.00054992645
-     11100         100   0.021812043    0.021812043    0.019276946    0.00043233309
-     11200         100   0.019318956    0.019318956    0.017224213    0.00035792964
-     11300         100   0.017760494    0.017760494    0.01578407     0.00056959435
-     11400         100   0.015485043    0.015485043    0.013703       0.00061308169
-     11500         100   0.015051781    0.015051781    0.012994991    0.00040607387
-     11600         100   0.012204953    0.012204953    0.01079191     0.00059482171
-     11700         100   0.011242847    0.011242847    0.0096811013   0.00018299476
-     11800         100   0.0089605707   0.0089605707   0.0075086629   0.0012779422 
-     11900         100   0.0065544011   0.0065544011   0.0056480432   0.00039599272
-     12000         100   0.0048068901   0.0048068901   0.004185961    0.00022434097
-     12100         100   0.0045272524   0.0045272524   0.0039084556   7.8443821e-05
-     12200         100   0.0038926209   0.0038926209   0.0033949999   0.00011203445
-     12300         100   0.0034653      0.0034653      0.0030246557   0.00014999893
-     12400         100   0.0034031041   0.0034031041   0.0029879474   7.9628343e-05
-     12500         100   0.0032219984   0.0032219984   0.0028369239   6.1651251e-05
-     12600         100   0.0031148659   0.0031148659   0.0027543848   5.7332789e-05
-     12700         100   0.0027407824   0.0027407824   0.0024822578   5.150993e-05 
-     12800         100   0.0026205294   0.0026205294   0.0023576698   8.896122e-05 
-     12900         100   0.0025633289   0.0025633289   0.0023134486   7.0525939e-05
-     13000         100   0.0025434711   0.0025434711   0.0022833007   5.5638668e-05
-     13100         100   0.0025046562   0.0025046562   0.002227265    5.2772716e-05
-     13200         100   0.0023544645   0.0023544645   0.0021086805   0.00030775943
-     13300         100   0.0022163971   0.0022163971   0.0020107508   4.9204292e-05
-     13400         100   0.0021307794   0.0021307794   0.0019334987   4.8144132e-05
-     13500         100   0.0019891796   0.0019891796   0.0018128084   4.8532374e-05
-     13600         100   0.0018591538   0.0018591538   0.0016721703   4.4781385e-05
-     13700         100   0.001768055    0.001768055    0.001597222    1.6800418e-05
-     13800         100   0.001569014    0.001569014    0.0014331265   4.2982654e-05
-     13900         100   0.0013700893   0.0013700893   0.0012782771   4.8209662e-05
-     14000         100   0.0012398662   0.0012398662   0.0011606486   5.5766702e-05
-     14100         100   0.0011707267   0.0011707267   0.0010811523   3.4913501e-05
-     14200         100   0.0010483984   0.0010483984   0.0009831881   3.4742894e-05
-     14300         100   0.0010043196   0.0010043196   0.00092474592  3.4196115e-05
-     14400         100   0.00094238924  0.00094238924  0.00087181843  8.1414071e-05
-     14500         100   0.00093341457  0.00093341457  0.00086429224  3.3276909e-05
-     14600         100   0.00086042474  0.00086042474  0.00079524877  3.2260019e-05
-     14700         100   0.00080525469  0.00080525469  0.00075380989  2.8374703e-05
-     14800         100   0.00070848512  0.00070848512  0.0006762901   2.9937591e-05
-     14900         100   0.00060414588  0.00060414588  0.00058494979  2.5684401e-05
-     15000         100   0.00054251571  0.00054251571  0.00053643753  4.5496354e-05
-Loop time of 0.0553238 on 4 procs for 5000 steps with 100 atoms
-
-Performance: 39042861.362 tau/day, 90376.994 timesteps/s, 9.038 Matom-step/s
-98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.00085556 | 0.0028667  | 0.0052429  |   3.6 |  5.18
-Neigh   | 0.00076731 | 0.0012173  | 0.0016987  |   1.3 |  2.20
-Comm    | 0.0016497  | 0.0060965  | 0.010792   |   5.7 | 11.02
-Output  | 0.00072675 | 0.00099509 | 0.0011615  |   0.0 |  1.80
-Modify  | 0.00064371 | 0.014719   | 0.030427   |  11.6 | 26.61
-Other   |            | 0.02943    |            |       | 53.19
-
-Nlocal:             25 ave          54 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost:              5 ave          11 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Neighs:             40 ave          88 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 160
-Ave neighs/atom = 1.6
-Neighbor list builds = 97
-Dangerous builds = 0
-
-region          container delete
-variable        theta equal (step-15000)*(4.0*PI/5000)
-region          container block -6 6 -6 6 -6 6 units box                 rotate v_theta 0 0 0 1 1 1
-run	        5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-     15000         100   0.00054251571  0.00054251571  0.00053643753  4.3506263e-05
-     15100         100   1.1164435      1.1164435      0.7163854      0.017358175  
-     15200         100   1.0384203      1.0384203      0.66790042     0.016095459  
-     15300         100   1.0829984      1.0829984      0.712381       0.015915015  
-     15400         100   1.4187366      1.4187366      0.89537718     0.023771032  
-     15500         100   1.5397547      1.5397547      0.97895571     0.025145916  
-     15600         100   1.7993339      1.7993339      1.1003794      0.026783317  
-     15700         100   1.8858073      1.8858073      1.1481696      0.030802833  
-     15800         100   1.9368129      1.9368129      1.1450129      0.032144729  
-     15900         100   2.0379823      2.0379823      1.1738926      0.031969116  
-     16000         100   2.0655671      2.0655671      1.187038       0.032395513  
-     16100         100   2.1199141      2.1199141      1.2102937      0.028830059  
-     16200         100   2.1819656      2.1819656      1.245147       0.029493813  
-     16300         100   2.2451204      2.2451204      1.2726968      0.029915554  
-     16400         100   2.1697892      2.1697892      1.2342734      0.027495983  
-     16500         100   2.2689358      2.2689358      1.2710223      0.029516621  
-     16600         100   2.3901976      2.3901976      1.3328992      0.030049751  
-     16700         100   2.4731258      2.4731258      1.3763126      0.032663365  
-     16800         100   2.5708338      2.5708338      1.4255635      0.032731991  
-     16900         100   2.7232422      2.7232422      1.5006931      0.036649645  
-     17000         100   2.901986       2.901986       1.5886643      0.037333791  
-     17100         100   2.8787369      2.8787369      1.5752504      0.03582313   
-     17200         100   3.1137189      3.1137189      1.6974538      0.041245422  
-     17300         100   3.1805823      3.1805823      1.7370013      0.040766564  
-     17400         100   3.3215703      3.3215703      1.8109954      0.044269306  
-     17500         100   3.3767256      3.3767256      1.813696       0.048012575  
-     17600         100   3.3618731      3.3618731      1.8004834      0.06103562   
-     17700         100   3.2288285      3.2288285      1.7447885      0.042875761  
-     17800         100   3.2545435      3.2545435      1.7617642      0.04661949   
-     17900         100   3.1162969      3.1162969      1.6850561      0.040086156  
-     18000         100   3.2053719      3.2053719      1.7132296      0.040657811  
-     18100         100   3.2924625      3.2924625      1.7709303      0.048407939  
-     18200         100   3.1682076      3.1682076      1.7136129      0.040996326  
-     18300         100   3.2244534      3.2244534      1.7401102      0.043957312  
-     18400         100   3.1470903      3.1470903      1.7171698      0.043123438  
-     18500         100   3.2690021      3.2690021      1.7803818      0.042693323  
-     18600         100   3.2566233      3.2566233      1.7670476      0.04776305   
-     18700         100   3.384347       3.384347       1.8334885      0.04441225   
-     18800         100   3.6479797      3.6479797      1.9565845      0.047454733  
-     18900         100   3.6894531      3.6894531      1.9767079      0.053222159  
-     19000         100   3.7867788      3.7867788      2.0265223      0.055923793  
-     19100         100   3.9120999      3.9120999      2.0850815      0.053591707  
-     19200         100   3.8255419      3.8255419      2.0517931      0.061034295  
-     19300         100   3.764721       3.764721       2.0089969      0.068118255  
-     19400         100   3.8604884      3.8604884      2.0640292      0.052825172  
-     19500         100   3.7763823      3.7763823      2.0223758      0.054529616  
-     19600         100   3.9158781      3.9158781      2.0873723      0.053130512  
-     19700         100   3.6394071      3.6394071      1.9735106      0.047466529  
-     19800         100   3.5409741      3.5409741      1.9335311      0.047317029  
-     19900         100   3.5961407      3.5961407      1.954696       0.048093129  
-     20000         100   3.4355899      3.4355899      1.8679902      0.0486077    
-Loop time of 0.107854 on 4 procs for 5000 steps with 100 atoms
-
-Performance: 20026986.271 tau/day, 46358.765 timesteps/s, 4.636 Matom-step/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0025992  | 0.0042158  | 0.0061269  |   1.9 |  3.91
-Neigh   | 0.0089595  | 0.011254   | 0.012853   |   1.3 | 10.43
-Comm    | 0.020408   | 0.022579   | 0.024669   |   1.4 | 20.94
-Output  | 0.0010271  | 0.0011457  | 0.0012268  |   0.2 |  1.06
-Modify  | 0.019454   | 0.032696   | 0.040003   |   4.4 | 30.31
-Other   |            | 0.03596    |            |       | 33.34
-
-Nlocal:             25 ave          36 max          16 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-Nghost:            5.5 ave           8 max           2 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-Neighs:          34.25 ave          48 max          19 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 137
-Ave neighs/atom = 1.37
-Neighbor list builds = 908
-Dangerous builds = 0
-
-region          container delete
-region          container block -6 6 -6 6 -6 6 units box
-run             5000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 5.734 | 5.735 | 5.735 Mbytes
-   Step        Atoms         Temp           c_1            c_2           Press     
-     20000         100   3.4355899      3.4355899      1.8679902      0.047866781  
-     20100         100   1.1677914      1.1677914      0.70763342     0.015645481  
-     20200         100   0.99137326     0.99137326     0.61064707     0.012080974  
-     20300         100   0.84603548     0.84603548     0.52093267     0.012501649  
-     20400         100   0.82813609     0.82813609     0.50585936     0.010248184  
-     20500         100   0.86524293     0.86524293     0.5210492      0.011145216  
-     20600         100   0.92229302     0.92229302     0.54567614     0.012838894  
-     20700         100   0.93499886     0.93499886     0.55161401     0.011618713  
-     20800         100   0.95831407     0.95831407     0.56173113     0.014502297  
-     20900         100   0.88486451     0.88486451     0.51926962     0.013847246  
-     21000         100   0.66876325     0.66876325     0.39313901     0.010224296  
-     21100         100   0.46578708     0.46578708     0.28086455     0.0089121873 
-     21200         100   0.21445902     0.21445902     0.14749113     0.0033665892 
-     21300         100   0.12935011     0.12935011     0.09319765     0.002811107  
-     21400         100   0.10572326     0.10572326     0.075154962    0.0034728629 
-     21500         100   0.10952604     0.10952604     0.073864376    0.0017411404 
-     21600         100   0.074321422    0.074321422    0.051368858    0.0037915268 
-     21700         100   0.043324694    0.043324694    0.032954769    0.00092476658
-     21800         100   0.034911155    0.034911155    0.026843877    0.00061350592
-     21900         100   0.02261818     0.02261818     0.018357224    0.00049800957
-     22000         100   0.015096211    0.015096211    0.01390442     0.00059260194
-     22100         100   0.016119209    0.016119209    0.013990821    0.00038431756
-     22200         100   0.012184692    0.012184692    0.011062653    0.00030466184
-     22300         100   0.0090526001   0.0090526001   0.0080893293   0.00082507232
-     22400         100   0.007155528    0.007155528    0.0067365227   0.00094740021
-     22500         100   0.0057433117   0.0057433117   0.0057438575   0.00016706605
-     22600         100   0.0053029734   0.0053029734   0.0050429137   0.00018457156
-     22700         100   0.0041888319   0.0041888319   0.0039979907   0.00029467329
-     22800         100   0.0046486843   0.0046486843   0.0042259456   0.00019395675
-     22900         100   0.0046414295   0.0046414295   0.0040659744   0.00016025205
-     23000         100   0.0033983576   0.0033983576   0.0033431909   0.00039998961
-     23100         100   0.0031212625   0.0031212625   0.0031113361   0.00024783655
-     23200         100   0.0026724347   0.0026724347   0.0026905233   0.00026001445
-     23300         100   0.0029222876   0.0029222876   0.002946198    0.00012385327
-     23400         100   0.0023944825   0.0023944825   0.0021829995   0.00016185776
-     23500         100   0.0020384082   0.0020384082   0.0019106613   9.2139544e-05
-     23600         100   0.0019773679   0.0019773679   0.0018577006   8.9169073e-05
-     23700         100   0.0018850072   0.0018850072   0.0017715658   9.1301463e-05
-     23800         100   0.0020857322   0.0020857322   0.001864009    7.4633597e-05
-     23900         100   0.0017616498   0.0017616498   0.001680563    4.8547939e-05
-     24000         100   0.0017183254   0.0017183254   0.0016568629   6.56741e-05  
-     24100         100   0.0014311732   0.0014311732   0.0013829993   6.0743962e-05
-     24200         100   0.0013434756   0.0013434756   0.001315682    0.00025727478
-     24300         100   0.0012855885   0.0012855885   0.0012558467   9.0130585e-05
-     24400         100   0.0012731213   0.0012731213   0.0012408428   8.2008231e-05
-     24500         100   0.0011333063   0.0011333063   0.001045815    8.8391061e-05
-     24600         100   0.0010560932   0.0010560932   0.00098304208  5.6725938e-05
-     24700         100   0.00097698038  0.00097698038  0.00092381967  7.1771848e-05
-     24800         100   0.00094316799  0.00094316799  0.00089343119  5.5558578e-05
-     24900         100   0.00082812377  0.00082812377  0.00076615512  5.8668812e-05
-     25000         100   0.00076097781  0.00076097781  0.00069462801  6.5742694e-05
-Loop time of 0.0523621 on 4 procs for 5000 steps with 100 atoms
-
-Performance: 41251226.669 tau/day, 95488.951 timesteps/s, 9.549 Matom-step/s
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.0011166  | 0.0029573  | 0.0049613  |   3.3 |  5.65
-Neigh   | 0.0026276  | 0.0033989  | 0.0041666  |   1.1 |  6.49
-Comm    | 0.0054479  | 0.0084136  | 0.01182    |   2.9 | 16.07
-Output  | 0.00070658 | 0.00092447 | 0.0010421  |   0.0 |  1.77
-Modify  | 0.0015069  | 0.012796   | 0.025273   |   9.9 | 24.44
-Other   |            | 0.02387    |            |       | 45.59
-
-Nlocal:             25 ave          55 max           0 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost:              6 ave          14 max           0 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Neighs:          39.25 ave          88 max           0 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-
-Total # of neighbors = 157
-Ave neighs/atom = 1.57
-Neighbor list builds = 280
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/granregion/log.16Mar23.granregion.funnel.g++.1 b/examples/granregion/log.16Mar23.granregion.funnel.g++.1
deleted file mode 100644
index 0ead1ddd41..0000000000
--- a/examples/granregion/log.16Mar23.granregion.funnel.g++.1
+++ /dev/null
@@ -1,635 +0,0 @@
-LAMMPS (8 Feb 2023)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# pour particles into cone-shaped funnel, settle them, let them run out bottom
-
-variable	name string funnel_pour
-
-thermo_modify	flush yes
-units 		si
-variable	PI equal 3.141592653589
-variable	seed equal 14314
-
-###############################################
-# Geometry-related parameters
-###############################################
-
-variable	xlo equal 10
-variable	xhi equal 40
-variable	ylo equal 10
-variable	yhi equal 40
-variable	zlo equal -20
-variable	zhi equal 50
-
-variable	xc equal 25
-variable	yc equal 25
-
-variable	zconehi equal 50
-variable	zconelo equal 10
-variable	zcyllo equal 0
-variable	radconelo equal 2
-variable	radconehi equal 20
-
-################################################
-# Particle sizes
-################################################
-
-variable	rlo equal 0.25
-variable	rhi equal 0.5
-variable	dlo equal 2.0*${rlo}
-variable	dlo equal 2.0*0.25
-variable	dhi equal 2.0*${rhi}
-variable	dhi equal 2.0*0.5
-
-variable 	skin equal ${rhi}
-variable 	skin equal 0.5
-
-###############################################
-# Granular contact parameters
-###############################################
-
-variable	coeffRes equal 0.1
-variable	coeffFric equal 0.5
-
-variable	density equal 1.0
-variable	EYoung equal 10^5
-variable 	Poisson equal 2.0/7.0
-variable	GShear equal ${EYoung}/(2*(1+${Poisson}))
-variable	GShear equal 100000/(2*(1+${Poisson}))
-variable	GShear equal 100000/(2*(1+0.285714285714286))
-
-variable	gravity equal 1.0
-
-variable	reff equal 0.5*(${rhi}+${rlo})
-variable	reff equal 0.5*(0.5+${rlo})
-variable	reff equal 0.5*(0.5+0.25)
-variable	meff equal ${density}*4.0/3.0*${PI}*${reff}^3
-variable	meff equal 1*4.0/3.0*${PI}*${reff}^3
-variable	meff equal 1*4.0/3.0*3.141592653589*${reff}^3
-variable	meff equal 1*4.0/3.0*3.141592653589*0.375^3
-variable	min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
-variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
-variable	max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
-variable	max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
-variable	max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
-variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
-variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
-variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
-
-## Typical way to set kn, kt, etc.:
-variable        kn equal 4.0*${GShear}/(3*(1-${Poisson}))
-variable        kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
-variable        kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
-variable        kt equal 4.0*${GShear}/(2-${Poisson})
-variable        kt equal 4.0*38888.8888888889/(2-${Poisson})
-variable        kt equal 4.0*38888.8888888889/(2-0.285714285714286)
-
-variable	a equal (-2.0*log(${coeffRes})/${PI})^2
-variable	a equal (-2.0*log(0.1)/${PI})^2
-variable	a equal (-2.0*log(0.1)/3.141592653589)^2
-variable        gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
-variable        gamma_t equal ${gamma_n}*0.5
-variable        gamma_t equal 903.503751814138*0.5
-
-variable	tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
-variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
-
-variable	dt equal ${tcol}*0.05
-variable	dt equal 0.00210943016014969*0.05
-timestep	${dt}
-timestep	0.000105471508007485
-
-###############################################
-variable	dumpfreq equal 1000
-variable	logfreq equal 1000
-
-newton 		off
-atom_style	sphere
-
-boundary	p p f
-
-region		boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
-region		boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
-region		boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
-region		boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
-region		boxreg block 10 40 10 40 ${zlo} ${zhi}
-region		boxreg block 10 40 10 40 -20 ${zhi}
-region		boxreg block 10 40 10 40 -20 50
-create_box	1 boxreg
-Created orthogonal box = (10 10 -20) to (40 40 50)
-  1 by 1 by 1 MPI processor grid
-
-pair_style	gran/hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
-pair_coeff	* *
-
-neighbor        ${skin} multi
-neighbor        0.5 multi
-thermo 		${logfreq}
-thermo 		1000
-
-comm_style	brick
-comm_modify 	mode multi group all vel yes
-balance		1.1 shift xyz 20 1.1
-Balancing ...
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 0
-  ghost atom cutoff = 0
-  binsize = 30, bins = 1 1 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gran/hertz/history, perpetual
-      attributes: half, newton off, size, history
-      pair build: half/size/multi/newtoff
-      stencil: full/multi/3d
-      bin: multi
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
-fix		bal all balance 10000 1.1 shift xyz 20 1.01
-
-####################### Options specific to pouring #########################
-
-# insertion region for fix/pour
-
-region	     	insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
-region	     	insreg cylinder z 25 ${yc} 10 30 50 side in units box
-region	     	insreg cylinder z 25 25 10 30 50 side in units box
-
-# define cone and cylinder regions - see lammps doc on region command
-# note new open options
-
-region	    	cylreg cylinder z ${xc} ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 #Top is open
-region	    	cylreg cylinder z 25 ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 
-region	    	cylreg cylinder z 25 25 ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 
-region	    	cylreg cylinder z 25 25 2 		${zcyllo} ${zconelo} side in units box 		open 2 
-region	    	cylreg cylinder z 25 25 2 		0 ${zconelo} side in units box 		open 2 
-region	    	cylreg cylinder z 25 25 2 		0 10 side in units box 		open 2 
-
-region		conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 #Bottom and top are open
-region		conereg cone z 25 ${yc} ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 2 ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 2 20 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 2 20 		10 ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 2 20 		10 50 side in units box 		open 1 open 2 
-
-region		hopreg union 2 conereg cylreg
-
-fix		grav all gravity ${gravity} vector 0 0 -1
-fix		grav all gravity 1 vector 0 0 -1
-fix		1 all nve/sphere
-
-
-fix		hopper3 all wall/gran/region hertz/history                 ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
-
-fix		ins all pour 2000 1 42424 region insreg 		diam range ${dlo} ${dhi} dens ${density} ${density}
-fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 ${dhi} dens ${density} ${density}
-fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens ${density} ${density}
-fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens 1 ${density}
-fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens 1 1
-Particle insertion: 3000 every 59965 steps, 2000 by step 1
-
-#dump		1 all custom ${dumpfreq} ${name}.dump #		id type mass diameter x y z
-
-#dump		2 all image 4000 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30 zoom 3.0 #                box no 0.0 axes no 0.0 0.0
-#dump_modify	2 pad 6
-
-thermo_style	custom step cpu atoms ke
-WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895)
-thermo_modify	flush yes lost warn
-
-# Initial run to fill up the cone
-
-run		20000
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
-
-@Article{Intveld08,
- author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
- title =   {Accurate and Efficient Methods for Modeling Colloidal
-            Mixtures in an Explicit Solvent using Molecular Dynamics},
- journal = {Comput.\ Phys.\ Commut.},
- year =    2008,
- volume =  179,
- pages =   {320--329}
-}
-
-@article{Shire2020,
- author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
- title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
-          Detection Applied to Investigate the Quasi-Static Limit},
- journal = {Computational Particle Mechanics},
- year = {2020}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 6.648 | 6.648 | 6.648 Mbytes
-   Step          CPU          Atoms        KinEng    
-         0   0                      0  -0            
-      1000   0.52844331          2000  -0            
-      2000   0.76085445          2000  -0            
-      3000   0.99183068          2000  -0            
-      4000   1.2193085           2000  -0            
-      5000   1.4439617           2000  -0            
-      6000   1.6703511           2000  -0            
-      7000   1.9053408           2000  -0            
-      8000   2.1323525           2000  -0            
-      9000   2.3566342           2000  -0            
-     10000   2.5829638           2000  -0            
-     11000   2.8106202           2000  -0            
-     12000   3.0371473           2000  -0            
-     13000   3.2621782           2000  -0            
-     14000   3.4860689           2000  -0            
-     15000   3.7138322           2000  -0            
-     16000   3.9424002           2000  -0            
-     17000   4.1703584           2000  -0            
-     18000   4.3973348           2000  -0            
-     19000   4.6213358           2000  -0            
-     20000   4.8547603           2000  -0            
-Loop time of 4.85478 on 1 procs for 20000 steps with 2000 atoms
-
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.52375    | 0.52375    | 0.52375    |   0.0 | 10.79
-Neigh   | 0.070018   | 0.070018   | 0.070018   |   0.0 |  1.44
-Comm    | 0.011077   | 0.011077   | 0.011077   |   0.0 |  0.23
-Output  | 0.00071321 | 0.00071321 | 0.00071321 |   0.0 |  0.01
-Modify  | 4.1233     | 4.1233     | 4.1233     |   0.0 | 84.93
-Other   |            | 0.126      |            |       |  2.59
-
-Nlocal:           2000 ave        2000 max        2000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:           1607 ave        1607 max        1607 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1607
-Ave neighs/atom = 0.8035
-Neighbor list builds = 71
-Dangerous builds = 0
-unfix 		ins
-run		150000
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes
-   Step          CPU          Atoms        KinEng    
-     20000   0                   2000   6652.2957    
-     21000   0.22761741          2000   6807.2201    
-     22000   0.45508977          2000   6973.9359    
-     23000   0.68132308          2000   7142.3648    
-     24000   0.91084802          2000   7276.9717    
-     25000   1.1397154           2000   7369.4191    
-     26000   1.3724974           2000   7497.6526    
-     27000   1.6037436           2000   7638.946     
-     28000   1.8381254           2000   7780.0339    
-     29000   2.0763695           2000   7881.8177    
-     30000   2.3169444           2000   7967.2641    
-     31000   2.5544704           2000   7994.9273    
-     32000   2.7981688           2000   7937.0671    
-     33000   3.0486439           2000   7774.0508    
-     34000   3.3065315           2000   7591.1491    
-     35000   3.5712927           2000   7357.5176    
-     36000   3.8415508           2000   7147.2024    
-     37000   4.1137466           2000   6979.1604    
-     38000   4.3946186           2000   6813.2152    
-     39000   4.6737386           2000   6660.2701    
-     40000   4.9654287           2000   6502.8957    
-     41000   5.2606376           2000   6324.3951    
-     42000   5.5633065           2000   6132.7516    
-     43000   5.8692745           2000   5913.1841    
-     44000   6.1757115           2000   5732.2095    
-     45000   6.4896845           2000   5508.8322    
-     46000   6.8170163           2000   5306.8932    
-     47000   7.1514543           2000   5152.0521    
-     48000   7.4863157           2000   5028.2274    
-     49000   7.8214974           2000   4896.102     
-     50000   8.1600826           2000   4723.5189    
-     51000   8.4984004           2000   4583.7526    
-     52000   8.8500924           2000   4447.0187    
-     53000   9.2046999           2000   4303.2307    
-     54000   9.5724785           2000   4168.5251    
-     55000   9.9479954           2000   4036.9704    
-     56000   10.324666           2000   3901.1183    
-     57000   10.708944           2000   3716.7071    
-     58000   11.108887           2000   3473.5422    
-     59000   11.515057           2000   3245.1223    
-     60000   11.922119           2000   3039.7845    
-     61000   12.331146           2000   2780.0187    
-     62000   12.745147           2000   2577.3345    
-     63000   13.169644           2000   2346.2488    
-     64000   13.602869           2000   2116.7298    
-     65000   14.044828           2000   1903.7828    
-     66000   14.49159            2000   1631.1676    
-     67000   14.953127           2000   1431.0198    
-     68000   15.428874           2000   1212.875     
-     69000   15.981012           2000   995.45046    
-     70000   16.458356           2000   811.54766    
-     71000   16.936094           2000   624.08622    
-     72000   17.432306           2000   471.00862    
-     73000   17.949423           2000   358.33486    
-     74000   18.467878           2000   284.39416    
-     75000   18.970599           2000   234.26671    
-     76000   19.45957            2000   185.61836    
-     77000   19.959792           2000   152.95918    
-     78000   20.455734           2000   122.49023    
-     79000   20.93849            2000   102.29396    
-     80000   21.430632           2000   86.284684    
-     81000   21.925932           2000   73.984781    
-     82000   22.428573           2000   63.042918    
-     83000   22.945552           2000   53.338428    
-     84000   23.467102           2000   45.89585     
-     85000   23.992243           2000   40.412826    
-     86000   24.512956           2000   34.183381    
-     87000   25.037944           2000   29.671524    
-     88000   25.56622            2000   26.90414     
-     89000   26.102251           2000   24.362631    
-     90000   26.638165           2000   21.887341    
-     91000   27.17863            2000   19.985662    
-     92000   27.72662            2000   18.728162    
-     93000   28.276842           2000   16.99941     
-     94000   28.830281           2000   15.71941     
-     95000   29.389744           2000   14.744057    
-     96000   29.972451           2000   14.214918    
-     97000   30.575245           2000   13.450182    
-     98000   31.141552           2000   12.79222     
-     99000   31.711177           2000   12.10595     
-    100000   32.286609           2000   11.281863    
-    101000   32.879692           2000   10.025419    
-    102000   33.460265           2000   9.9574468    
-    103000   34.040002           2000   9.4078117    
-    104000   34.619096           2000   8.9079161    
-    105000   35.199384           2000   8.6269302    
-    106000   35.784782           2000   8.5512649    
-    107000   36.37489            2000   8.4703948    
-    108000   36.963891           2000   8.2747542    
-    109000   37.551549           2000   8.2895118    
-    110000   38.154561           2000   8.1785613    
-    111000   38.749306           2000   7.8443234    
-    112000   39.344241           2000   7.7436124    
-    113000   39.938878           2000   7.8118604    
-    114000   40.531935           2000   7.3806177    
-    115000   41.130022           2000   7.0857235    
-    116000   41.726772           2000   7.1346752    
-    117000   42.322611           2000   7.0653751    
-    118000   42.927287           2000   6.6314104    
-    119000   43.524125           2000   6.2169614    
-    120000   44.127912           2000   5.8988829    
-    121000   44.724988           2000   5.4197277    
-    122000   45.328051           2000   4.6381303    
-    123000   45.93285            2000   4.4949206    
-    124000   46.54149            2000   4.4261118    
-    125000   47.301723           2000   4.4223703    
-    126000   48.071689           2000   4.4858898    
-    127000   48.834286           2000   4.3312536    
-    128000   49.448737           2000   3.7124973    
-    129000   50.169622           2000   3.5467396    
-    130000   50.867494           2000   3.5104139    
-    131000   51.585563           2000   3.5725612    
-    132000   52.240372           2000   3.669455     
-    133000   52.892134           2000   3.6168912    
-    134000   53.50594            2000   3.3598517    
-    135000   54.114565           2000   3.3743407    
-    136000   54.725082           2000   3.1109764    
-    137000   55.358218           2000   3.0720146    
-    138000   55.977314           2000   3.1303776    
-    139000   56.589791           2000   3.2052806    
-    140000   57.212518           2000   2.8958882    
-    141000   57.867102           2000   2.9931572    
-    142000   58.690342           2000   3.0967832    
-    143000   59.418639           2000   3.0576365    
-    144000   60.035852           2000   3.2016943    
-    145000   60.666569           2000   3.3817709    
-    146000   61.368878           2000   3.4527239    
-    147000   62.159309           2000   3.5928733    
-    148000   62.879677           2000   3.7784682    
-    149000   63.50784            2000   3.6587944    
-    150000   64.129366           2000   3.7945669    
-    151000   64.74324            2000   3.5551557    
-    152000   65.360802           2000   3.6248848    
-    153000   65.979475           2000   3.7361463    
-    154000   66.593554           2000   3.8534319    
-    155000   67.30899            2000   4.0101408    
-    156000   68.295637           2000   3.7670652    
-    157000   69.257704           2000   3.1487676    
-    158000   70.085566           2000   2.980076     
-    159000   70.914218           2000   3.0350592    
-    160000   71.734553           2000   3.125389     
-    161000   72.423913           2000   2.7516115    
-    162000   73.264994           2000   2.413911     
-    163000   74.126424           2000   2.297713     
-    164000   75.050891           2000   2.3190806    
-    165000   75.917063           2000   2.2868879    
-    166000   76.783267           2000   2.1658547    
-    167000   77.516683           2000   1.7511071    
-    168000   78.319102           2000   1.4112478    
-    169000   78.961239           2000   1.3623558    
-    170000   79.578448           2000   1.3701579    
-Loop time of 79.5785 on 1 procs for 150000 steps with 2000 atoms
-
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 40.78      | 40.78      | 40.78      |   0.0 | 51.25
-Neigh   | 0.6504     | 0.6504     | 0.6504     |   0.0 |  0.82
-Comm    | 0.090848   | 0.090848   | 0.090848   |   0.0 |  0.11
-Output  | 0.0059597  | 0.0059597  | 0.0059597  |   0.0 |  0.01
-Modify  | 36.939     | 36.939     | 36.939     |   0.0 | 46.42
-Other   |            | 1.112      |            |       |  1.40
-
-Nlocal:           2000 ave        2000 max        2000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          15308 ave       15308 max       15308 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 15308
-Ave neighs/atom = 7.654
-Neighbor list builds = 367
-Dangerous builds = 0
-
-# remove "plug" - need to redefine cylinder region & union
-
-region	  	cylreg delete
-region		hopreg delete
-region	    	cylreg cylinder z ${xc} ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 #Bottom & top are open
-region	    	cylreg cylinder z 25 ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
-region	    	cylreg cylinder z 25 25 ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
-region	    	cylreg cylinder z 25 25 2 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
-region	    	cylreg cylinder z 25 25 2 		0 ${zconelo} side in units box 		open 1 open 2 
-region	    	cylreg cylinder z 25 25 2 		0 10 side in units box 		open 1 open 2 
-
-region		hopreg union 2 cylreg conereg
-
-unfix		hopper3
-fix		hopper3 all wall/gran/region hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
-
-run		100000
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes
-   Step          CPU          Atoms        KinEng    
-    170000   0                   2000   1.3701579    
-    171000   0.71457906          2000   2.3724823    
-    172000   1.4067557           2000   3.5881441    
-    173000   2.0500352           2000   5.3771633    
-    174000   2.8020081           2000   7.5896471    
-    175000   3.467807            2000   10.77251     
-    176000   4.064748            2000   14.806868    
-    177000   4.6769962           2000   19.607624    
-    178000   5.26259             2000   25.426227    
-    179000   5.8424937           2000   32.23584     
-    180000   6.4222206           2000   39.930468    
-    181000   6.9910375           2000   47.686304    
-    182000   7.5601562           2000   56.506806    
-    183000   8.1243537           2000   66.514326    
-    184000   8.6871123           2000   77.554644    
-    185000   9.3749051           2000   89.224002    
-    186000   10.008412           2000   102.07846    
-    187000   10.668269           2000   116.08141    
-    188000   11.26663            2000   130.97964    
-    189000   11.874542           2000   146.77806    
-    190000   12.436262           2000   162.79858    
-    191000   12.973297           2000   179.02052    
-    192000   13.532286           2000   196.26683    
-    193000   14.056018           2000   214.38928    
-    194000   14.593726           2000   232.32068    
-    195000   15.115478           2000   251.74644    
-    196000   15.637308           2000   272.25231    
-    197000   16.159144           2000   294.64075    
-    198000   16.676958           2000   318.32895    
-    199000   17.186114           2000   342.44005    
-    200000   17.706244           2000   368.35469    
-    201000   18.221731           2000   395.2465     
-    202000   18.739505           2000   422.63599    
-    203000   19.259645           2000   450.45248    
-    204000   19.769875           2000   479.60812    
-    205000   20.293972           2000   510.44155    
-    206000   20.806658           2000   543.25751    
-    207000   21.348998           2000   577.35928    
-    208000   21.888691           2000   612.29718    
-    209000   22.421596           2000   647.8951     
-    210000   22.922782           2000   683.79409    
-    211000   23.473165           2000   720.36556    
-    212000   24.008952           2000   759.27331    
-    213000   24.56155            2000   798.27302    
-    214000   25.062386           2000   837.93849    
-    215000   25.563743           2000   877.92945    
-    216000   26.066188           2000   919.62532    
-    217000   26.584605           2000   962.83509    
-    218000   27.15076            2000   1008.5243    
-    219000   27.651387           2000   1054.5769    
-    220000   28.146147           2000   1103.1843    
-    221000   28.644239           2000   1153.0349    
-    222000   29.141899           2000   1204.5599    
-    223000   29.636644           2000   1257.1367    
-    224000   30.13786            2000   1308.6735    
-WARNING: Lost atoms: original 2000 current 1999 (src/thermo.cpp:487)
-    225000   30.638093           1999   1360.1205    
-    226000   31.127956           1998   1404.8405    
-    227000   31.620394           1996   1448.4869    
-    228000   32.108597           1992   1491.8112    
-    229000   32.592048           1985   1518.7013    
-    230000   33.067462           1971   1507.6699    
-    231000   33.552874           1965   1533.5096    
-    232000   34.037763           1948   1489.4128    
-    233000   34.531058           1933   1477.4536    
-    234000   35.01451            1915   1425.8398    
-    235000   35.495081           1904   1410.1451    
-    236000   35.963357           1892   1401.7595    
-    237000   36.428382           1880   1368.893     
-    238000   36.890459           1868   1341.8885    
-    239000   37.358838           1850   1286.7968    
-    240000   37.828549           1833   1219.5123    
-    241000   38.29428            1820   1173.3608    
-    242000   38.750021           1806   1106.0727    
-    243000   39.206425           1788   1035.912     
-    244000   39.690492           1779   1021.6147    
-    245000   40.138287           1767   969.40032    
-    246000   40.582591           1757   939.12022    
-    247000   41.02378            1739   840.9396     
-    248000   41.472154           1730   822.06575    
-    249000   41.916625           1719   762.11057    
-    250000   42.365019           1707   708.50308    
-    251000   42.804617           1700   692.12647    
-    252000   43.257666           1697   694.5812     
-    253000   43.777656           1686   652.36951    
-    254000   44.244131           1682   662.95256    
-    255000   44.667759           1677   637.34619    
-    256000   45.111967           1672   630.71277    
-    257000   45.550194           1669   641.87365    
-    258000   45.985106           1665   635.862      
-    259000   46.42582            1664   658.5339     
-    260000   46.860965           1662   669.95468    
-    261000   47.298309           1660   676.93495    
-    262000   47.748236           1657   681.72646    
-    263000   48.215018           1655   687.4078     
-    264000   48.657973           1651   681.61352    
-    265000   49.076584           1647   673.20622    
-    266000   49.497823           1644   677.30073    
-    267000   49.917789           1641   671.05897    
-    268000   50.347112           1639   689.55776    
-    269000   50.778062           1637   711.98809    
-    270000   51.226034           1633   705.29974    
-Loop time of 51.2261 on 1 procs for 100000 steps with 1633 atoms
-
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 27.462     | 27.462     | 27.462     |   0.0 | 53.61
-Neigh   | 0.47887    | 0.47887    | 0.47887    |   0.0 |  0.93
-Comm    | 0.058496   | 0.058496   | 0.058496   |   0.0 |  0.11
-Output  | 0.0039167  | 0.0039167  | 0.0039167  |   0.0 |  0.01
-Modify  | 22.566     | 22.566     | 22.566     |   0.0 | 44.05
-Other   |            | 0.6567     |            |       |  1.28
-
-Nlocal:           1633 ave        1633 max        1633 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          11358 ave       11358 max       11358 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 11358
-Ave neighs/atom = 6.955297
-Neighbor list builds = 244
-Dangerous builds = 0
-Total wall time: 0:02:15
diff --git a/examples/granregion/log.16Mar23.granregion.funnel.g++.4 b/examples/granregion/log.16Mar23.granregion.funnel.g++.4
deleted file mode 100644
index 451e508fe3..0000000000
--- a/examples/granregion/log.16Mar23.granregion.funnel.g++.4
+++ /dev/null
@@ -1,635 +0,0 @@
-LAMMPS (8 Feb 2023)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# pour particles into cone-shaped funnel, settle them, let them run out bottom
-
-variable	name string funnel_pour
-
-thermo_modify	flush yes
-units 		si
-variable	PI equal 3.141592653589
-variable	seed equal 14314
-
-###############################################
-# Geometry-related parameters
-###############################################
-
-variable	xlo equal 10
-variable	xhi equal 40
-variable	ylo equal 10
-variable	yhi equal 40
-variable	zlo equal -20
-variable	zhi equal 50
-
-variable	xc equal 25
-variable	yc equal 25
-
-variable	zconehi equal 50
-variable	zconelo equal 10
-variable	zcyllo equal 0
-variable	radconelo equal 2
-variable	radconehi equal 20
-
-################################################
-# Particle sizes
-################################################
-
-variable	rlo equal 0.25
-variable	rhi equal 0.5
-variable	dlo equal 2.0*${rlo}
-variable	dlo equal 2.0*0.25
-variable	dhi equal 2.0*${rhi}
-variable	dhi equal 2.0*0.5
-
-variable 	skin equal ${rhi}
-variable 	skin equal 0.5
-
-###############################################
-# Granular contact parameters
-###############################################
-
-variable	coeffRes equal 0.1
-variable	coeffFric equal 0.5
-
-variable	density equal 1.0
-variable	EYoung equal 10^5
-variable 	Poisson equal 2.0/7.0
-variable	GShear equal ${EYoung}/(2*(1+${Poisson}))
-variable	GShear equal 100000/(2*(1+${Poisson}))
-variable	GShear equal 100000/(2*(1+0.285714285714286))
-
-variable	gravity equal 1.0
-
-variable	reff equal 0.5*(${rhi}+${rlo})
-variable	reff equal 0.5*(0.5+${rlo})
-variable	reff equal 0.5*(0.5+0.25)
-variable	meff equal ${density}*4.0/3.0*${PI}*${reff}^3
-variable	meff equal 1*4.0/3.0*${PI}*${reff}^3
-variable	meff equal 1*4.0/3.0*3.141592653589*${reff}^3
-variable	meff equal 1*4.0/3.0*3.141592653589*0.375^3
-variable	min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
-variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
-variable	max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
-variable	max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
-variable	max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
-variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
-variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
-variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
-
-## Typical way to set kn, kt, etc.:
-variable        kn equal 4.0*${GShear}/(3*(1-${Poisson}))
-variable        kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
-variable        kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
-variable        kt equal 4.0*${GShear}/(2-${Poisson})
-variable        kt equal 4.0*38888.8888888889/(2-${Poisson})
-variable        kt equal 4.0*38888.8888888889/(2-0.285714285714286)
-
-variable	a equal (-2.0*log(${coeffRes})/${PI})^2
-variable	a equal (-2.0*log(0.1)/${PI})^2
-variable	a equal (-2.0*log(0.1)/3.141592653589)^2
-variable        gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
-variable        gamma_t equal ${gamma_n}*0.5
-variable        gamma_t equal 903.503751814138*0.5
-
-variable	tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
-variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
-
-variable	dt equal ${tcol}*0.05
-variable	dt equal 0.00210943016014969*0.05
-timestep	${dt}
-timestep	0.000105471508007485
-
-###############################################
-variable	dumpfreq equal 1000
-variable	logfreq equal 1000
-
-newton 		off
-atom_style	sphere
-
-boundary	p p f
-
-region		boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
-region		boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
-region		boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
-region		boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
-region		boxreg block 10 40 10 40 ${zlo} ${zhi}
-region		boxreg block 10 40 10 40 -20 ${zhi}
-region		boxreg block 10 40 10 40 -20 50
-create_box	1 boxreg
-Created orthogonal box = (10 10 -20) to (40 40 50)
-  1 by 1 by 4 MPI processor grid
-
-pair_style	gran/hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
-pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
-pair_coeff	* *
-
-neighbor        ${skin} multi
-neighbor        0.5 multi
-thermo 		${logfreq}
-thermo 		1000
-
-comm_style	brick
-comm_modify 	mode multi group all vel yes
-balance		1.1 shift xyz 20 1.1
-Balancing ...
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 0
-  ghost atom cutoff = 0
-  binsize = 30, bins = 1 1 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gran/hertz/history, perpetual
-      attributes: half, newton off, size, history
-      pair build: half/size/multi/newtoff
-      stencil: full/multi/3d
-      bin: multi
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
-fix		bal all balance 10000 1.1 shift xyz 20 1.01
-
-####################### Options specific to pouring #########################
-
-# insertion region for fix/pour
-
-region	     	insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
-region	     	insreg cylinder z 25 ${yc} 10 30 50 side in units box
-region	     	insreg cylinder z 25 25 10 30 50 side in units box
-
-# define cone and cylinder regions - see lammps doc on region command
-# note new open options
-
-region	    	cylreg cylinder z ${xc} ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 #Top is open
-region	    	cylreg cylinder z 25 ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 
-region	    	cylreg cylinder z 25 25 ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 
-region	    	cylreg cylinder z 25 25 2 		${zcyllo} ${zconelo} side in units box 		open 2 
-region	    	cylreg cylinder z 25 25 2 		0 ${zconelo} side in units box 		open 2 
-region	    	cylreg cylinder z 25 25 2 		0 10 side in units box 		open 2 
-
-region		conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 #Bottom and top are open
-region		conereg cone z 25 ${yc} ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 2 ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 2 20 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 2 20 		10 ${zconehi} side in units box 		open 1 open 2 
-region		conereg cone z 25 25 2 20 		10 50 side in units box 		open 1 open 2 
-
-region		hopreg union 2 conereg cylreg
-
-fix		grav all gravity ${gravity} vector 0 0 -1
-fix		grav all gravity 1 vector 0 0 -1
-fix		1 all nve/sphere
-
-
-fix		hopper3 all wall/gran/region hertz/history                 ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
-
-fix		ins all pour 2000 1 42424 region insreg 		diam range ${dlo} ${dhi} dens ${density} ${density}
-fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 ${dhi} dens ${density} ${density}
-fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens ${density} ${density}
-fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens 1 ${density}
-fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens 1 1
-Particle insertion: 3000 every 59965 steps, 2000 by step 1
-
-#dump		1 all custom ${dumpfreq} ${name}.dump #		id type mass diameter x y z
-
-#dump		2 all image 4000 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30 zoom 3.0 #                box no 0.0 axes no 0.0 0.0
-#dump_modify	2 pad 6
-
-thermo_style	custom step cpu atoms ke
-WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895)
-thermo_modify	flush yes lost warn
-
-# Initial run to fill up the cone
-
-run		20000
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
-
-@Article{Intveld08,
- author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
- title =   {Accurate and Efficient Methods for Modeling Colloidal
-            Mixtures in an Explicit Solvent using Molecular Dynamics},
- journal = {Comput.\ Phys.\ Commut.},
- year =    2008,
- volume =  179,
- pages =   {320--329}
-}
-
-@article{Shire2020,
- author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
- title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
-          Detection Applied to Investigate the Quasi-Static Limit},
- journal = {Computational Particle Mechanics},
- year = {2020}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes
-   Step          CPU          Atoms        KinEng    
-         0   0                      0  -0            
-      1000   0.55467905          2000  -0            
-      2000   0.77825615          2000  -0            
-      3000   0.99338813          2000  -0            
-      4000   1.2048904           2000  -0            
-      5000   1.4073987           2000  -0            
-      6000   1.6070452           2000  -0            
-      7000   1.8056594           2000  -0            
-      8000   1.9907326           2000  -0            
-      9000   2.1732359           2000  -0            
-     10000   2.3525506           2000  -0            
-     11000   2.4202338           2000  -0            
-     12000   2.4883928           2000  -0            
-     13000   2.5587335           2000  -0            
-     14000   2.6327822           2000  -0            
-     15000   2.7095893           2000  -0            
-     16000   2.7909032           2000  -0            
-     17000   2.8763781           2000  -0            
-     18000   2.9671807           2000  -0            
-     19000   3.05783             2000  -0            
-     20000   3.1546642           2000  -0            
-Loop time of 3.1547 on 4 procs for 20000 steps with 2000 atoms
-
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.045592   | 0.12271    | 0.29398    |  28.5 |  3.89
-Neigh   | 0.011353   | 0.019401   | 0.032667   |   5.7 |  0.61
-Comm    | 0.043342   | 0.09899    | 0.1539     |  14.6 |  3.14
-Output  | 0.00097884 | 0.0019761  | 0.0024333  |   1.3 |  0.06
-Modify  | 0.8096     | 1.2822     | 2.26       |  50.7 | 40.65
-Other   |            | 1.629      |            |       | 51.65
-
-Nlocal:            500 ave         510 max         493 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-Nghost:            154 ave         227 max          79 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Neighs:          415.5 ave         610 max         258 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 1662
-Ave neighs/atom = 0.831
-Neighbor list builds = 71
-Dangerous builds = 0
-unfix 		ins
-run		150000
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.5 | 12.68 Mbytes
-   Step          CPU          Atoms        KinEng    
-     20000   0                   2000   6652.2957    
-     21000   0.068149031         2000   6807.2201    
-     22000   0.13906682          2000   6973.9359    
-     23000   0.21167896          2000   7142.3648    
-     24000   0.28828482          2000   7276.9717    
-     25000   0.36895294          2000   7369.4191    
-     26000   0.45705665          2000   7497.6526    
-     27000   0.55283141          2000   7638.946     
-     28000   0.65163553          2000   7780.0339    
-     29000   0.75208427          2000   7881.8177    
-     30000   0.85956458          2000   7967.2641    
-     31000   0.94177635          2000   7994.9273    
-     32000   1.0345834           2000   7937.0672    
-     33000   1.1315152           2000   7774.0508    
-     34000   1.2426423           2000   7591.1511    
-     35000   1.3578344           2000   7357.5032    
-     36000   1.4893311           2000   7147.3776    
-     37000   1.6240315           2000   6980.0719    
-     38000   1.7664339           2000   6813.0872    
-     39000   1.91857             2000   6657.0694    
-     40000   2.0835393           2000   6505.1356    
-     41000   2.2038908           2000   6330.3106    
-     42000   2.330345            2000   6148.0635    
-     43000   2.4596185           2000   5933.4808    
-     44000   2.5912876           2000   5759.5507    
-     45000   2.7316375           2000   5510.4729    
-     46000   2.8777238           2000   5332.8673    
-     47000   3.0357893           2000   5164.4197    
-     48000   3.1931582           2000   5027.4099    
-     49000   3.341993            2000   4904.6999    
-     50000   3.4914327           2000   4712.0967    
-     51000   3.6880787           2000   4575.8693    
-     52000   3.8868278           2000   4443.4894    
-     53000   4.0538325           2000   4272.1666    
-     54000   4.2275386           2000   4113.2811    
-     55000   4.3935565           2000   3974.5981    
-     56000   4.6008319           2000   3863.5272    
-     57000   4.8305792           2000   3676.8918    
-     58000   5.1085757           2000   3446.5177    
-     59000   5.3025239           2000   3227.8857    
-     60000   5.5061134           2000   2997.8151    
-     61000   5.6771065           2000   2745.5998    
-     62000   5.8533046           2000   2530.2536    
-     63000   6.0266287           2000   2352.9283    
-     64000   6.1975348           2000   2102.4916    
-     65000   6.375875            2000   1906.3034    
-     66000   6.6008814           2000   1683.179     
-     67000   6.8728018           2000   1440.0663    
-     68000   7.1104699           2000   1220.2743    
-     69000   7.3660591           2000   1012.4596    
-     70000   7.6208232           2000   796.99913    
-     71000   7.8459169           2000   631.28788    
-     72000   8.0433916           2000   459.93641    
-     73000   8.2225178           2000   359.28959    
-     74000   8.3982201           2000   286.19292    
-     75000   8.5769976           2000   235.53259    
-     76000   8.7541865           2000   187.55737    
-     77000   9.0010462           2000   144.42323    
-     78000   9.2721615           2000   116.12613    
-     79000   9.4992863           2000   95.625301    
-     80000   9.7368141           2000   82.645629    
-     81000   9.9462546           2000   72.124657    
-     82000   10.15281            2000   64.266704    
-     83000   10.365519           2000   56.7285      
-     84000   10.55069            2000   49.44393     
-     85000   10.764107           2000   42.434733    
-     86000   10.993211           2000   37.816266    
-     87000   11.243268           2000   33.892006    
-     88000   11.487204           2000   29.898596    
-     89000   11.684173           2000   26.4401      
-     90000   11.880908           2000   23.329056    
-     91000   12.078366           2000   21.291141    
-     92000   12.347446           2000   19.494401    
-     93000   12.582632           2000   18.157646    
-     94000   12.833491           2000   17.176709    
-     95000   13.109452           2000   16.059418    
-     96000   13.34541            2000   15.524934    
-     97000   13.604566           2000   13.887097    
-     98000   13.816696           2000   12.98846     
-     99000   14.043128           2000   12.325347    
-    100000   14.35998            2000   11.567779    
-    101000   14.584033           2000   11.097346    
-    102000   14.793606           2000   10.981696    
-    103000   15.011832           2000   10.914661    
-    104000   15.223053           2000   10.183009    
-    105000   15.435892           2000   9.9825606    
-    106000   15.651946           2000   9.5164341    
-    107000   15.870696           2000   9.4270389    
-    108000   16.237826           2000   9.2752131    
-    109000   16.525601           2000   8.580319     
-    110000   16.74452            2000   8.3138082    
-    111000   16.991527           2000   7.826454     
-    112000   17.322972           2000   7.5958866    
-    113000   17.649386           2000   7.2760339    
-    114000   17.967676           2000   7.2879075    
-    115000   18.27941            2000   6.8298855    
-    116000   18.619507           2000   6.6964815    
-    117000   18.979092           2000   6.490952     
-    118000   19.303215           2000   6.0204595    
-    119000   19.683409           2000   5.9293145    
-    120000   20.034873           2000   5.7244854    
-    121000   20.329374           2000   5.4221021    
-    122000   20.670529           2000   4.8227757    
-    123000   20.970073           2000   4.7914829    
-    124000   21.297132           2000   4.6895984    
-    125000   21.524346           2000   4.4951309    
-    126000   21.742931           2000   4.5186107    
-    127000   21.983039           2000   4.5989696    
-    128000   22.203881           2000   4.5578225    
-    129000   22.428553           2000   4.2667783    
-    130000   22.662049           2000   4.0855202    
-    131000   22.893977           2000   4.129346     
-    132000   23.134398           2000   4.1720282    
-    133000   23.367561           2000   4.3178701    
-    134000   23.614361           2000   4.1047803    
-    135000   23.840139           2000   3.856834     
-    136000   24.095293           2000   4.0099605    
-    137000   24.320746           2000   4.1104868    
-    138000   24.555868           2000   4.1538456    
-    139000   24.798604           2000   4.3079797    
-    140000   25.125474           2000   4.0655486    
-    141000   25.360498           2000   4.1257388    
-    142000   25.597535           2000   4.1180413    
-    143000   25.824173           2000   4.2764691    
-    144000   26.082826           2000   4.3992832    
-    145000   26.307002           2000   4.0978942    
-    146000   26.532413           2000   4.1776805    
-    147000   26.759469           2000   4.2261665    
-    148000   26.989405           2000   4.4049886    
-    149000   27.215826           2000   4.5559941    
-    150000   27.443235           2000   4.7449947    
-    151000   27.670397           2000   4.962558     
-    152000   27.901368           2000   4.8517188    
-    153000   28.148201           2000   4.9263912    
-    154000   28.379071           2000   4.6200149    
-    155000   28.621063           2000   4.8289752    
-    156000   28.870192           2000   5.043235     
-    157000   29.105614           2000   5.2399981    
-    158000   29.330537           2000   5.494424     
-    159000   29.558095           2000   4.9215021    
-    160000   29.785841           2000   4.8938104    
-    161000   30.011182           2000   5.0832139    
-    162000   30.23825            2000   5.2281894    
-    163000   30.464829           2000   5.4710487    
-    164000   30.719854           2000   5.7311326    
-    165000   31.038065           2000   5.9048483    
-    166000   31.340672           2000   6.1177544    
-    167000   31.649901           2000   4.0749212    
-    168000   31.928746           2000   4.0087545    
-    169000   32.153717           2000   2.8333927    
-    170000   32.380796           2000   2.6131424    
-Loop time of 32.3808 on 4 procs for 150000 steps with 2000 atoms
-
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 6.997      | 12.251     | 14.992     |  89.3 | 37.83
-Neigh   | 0.1358     | 0.20191    | 0.24331    |   9.0 |  0.62
-Comm    | 1.2102     | 2.0432     | 2.4992     |  36.1 |  6.31
-Output  | 0.0079578  | 0.012222   | 0.020149   |   4.4 |  0.04
-Modify  | 7.1333     | 9.974      | 12.03      |  56.2 | 30.80
-Other   |            | 7.899      |            |       | 24.39
-
-Nlocal:            500 ave         547 max         414 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:          447.5 ave         678 max         201 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Neighs:        4478.75 ave        5715 max        3358 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-
-Total # of neighbors = 17915
-Ave neighs/atom = 8.9575
-Neighbor list builds = 375
-Dangerous builds = 0
-
-# remove "plug" - need to redefine cylinder region & union
-
-region	  	cylreg delete
-region		hopreg delete
-region	    	cylreg cylinder z ${xc} ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 #Bottom & top are open
-region	    	cylreg cylinder z 25 ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
-region	    	cylreg cylinder z 25 25 ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
-region	    	cylreg cylinder z 25 25 2 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
-region	    	cylreg cylinder z 25 25 2 		0 ${zconelo} side in units box 		open 1 open 2 
-region	    	cylreg cylinder z 25 25 2 		0 10 side in units box 		open 1 open 2 
-
-region		hopreg union 2 cylreg conereg
-
-unfix		hopper3
-fix		hopper3 all wall/gran/region hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
-fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
-
-run		100000
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.53 | 12.68 Mbytes
-   Step          CPU          Atoms        KinEng    
-    170000   0                   2000   2.6131424    
-    171000   0.22601136          2000   3.529459     
-    172000   0.45221016          2000   4.7071494    
-    173000   0.68427839          2000   6.3480095    
-    174000   0.91114205          2000   8.8055429    
-    175000   1.1431874           2000   12.020148    
-    176000   1.3732197           2000   16.079961    
-    177000   1.6051751           2000   20.911155    
-    178000   1.8346523           2000   26.447901    
-    179000   2.0762403           2000   32.277607    
-    180000   2.3420473           2000   39.374754    
-    181000   2.6328957           2000   46.824434    
-    182000   2.8669203           2000   54.755937    
-    183000   3.1047916           2000   63.957816    
-    184000   3.3310346           2000   74.217343    
-    185000   3.5685015           2000   85.472859    
-    186000   3.7955114           2000   97.586962    
-    187000   4.0326183           2000   110.39658    
-    188000   4.267244            2000   123.54524    
-    189000   4.4987867           2000   137.45798    
-    190000   4.7358838           2000   151.81094    
-    191000   4.9494874           2000   166.91945    
-    192000   5.1552044           2000   182.93379    
-    193000   5.3547002           2000   200.32195    
-    194000   5.5590208           2000   218.31863    
-    195000   5.7575332           2000   237.22122    
-    196000   5.9520759           2000   255.12936    
-    197000   6.1457469           2000   273.87347    
-    198000   6.341216            2000   293.82126    
-    199000   6.5397944           2000   315.13067    
-    200000   6.7418645           2000   337.18517    
-    201000   6.9368245           2000   359.48438    
-    202000   7.1538903           2000   382.76229    
-    203000   7.3864641           2000   408.60338    
-    204000   7.6731476           2000   435.15421    
-    205000   7.9053649           2000   462.53542    
-    206000   8.1480905           2000   490.85791    
-    207000   8.3856692           2000   519.80878    
-    208000   8.6034715           2000   550.44978    
-    209000   8.8046602           2000   581.78594    
-    210000   9.0044136           2000   615.02491    
-    211000   9.2216638           2000   649.34564    
-    212000   9.4269046           2000   684.24357    
-    213000   9.6587854           2000   720.72627    
-    214000   9.8596293           2000   757.96901    
-    215000   10.05877            2000   796.8493     
-    216000   10.256066           2000   836.58839    
-    217000   10.48718            2000   877.81823    
-    218000   10.694787           2000   920.81077    
-    219000   10.891455           2000   963.77552    
-    220000   11.147269           2000   1007.6868    
-    221000   11.400829           2000   1054.0654    
-    222000   11.65238            2000   1102.4934    
-    223000   11.846807           2000   1151.1348    
-    224000   12.040148           2000   1200.6622    
-    225000   12.229259           2000   1251.5126    
-WARNING: Lost atoms: original 2000 current 1999 (src/thermo.cpp:487)
-    226000   12.420863           1999   1299.6349    
-    227000   12.635492           1997   1338.1126    
-    228000   12.827738           1987   1354.6661    
-    229000   13.016127           1980   1369.1412    
-    230000   13.211511           1970   1369.1776    
-    231000   13.404909           1963   1377.7863    
-    232000   13.602332           1950   1362.1028    
-    233000   13.796103           1938   1344.4535    
-    234000   13.988442           1924   1318.1397    
-    235000   14.185813           1907   1269.3181    
-    236000   14.378388           1895   1242.269     
-    237000   14.568867           1881   1188.0729    
-    238000   14.75676            1868   1162.8778    
-    239000   14.947894           1854   1111.9974    
-    240000   15.160004           1840   1050.2813    
-    241000   15.340495           1831   1024.5782    
-    242000   15.523597           1816   980.07203    
-    243000   15.725193           1807   973.84606    
-    244000   15.902549           1796   936.95947    
-    245000   16.081382           1790   916.53685    
-    246000   16.261081           1780   893.82891    
-    247000   16.451727           1770   853.09944    
-    248000   16.628641           1755   804.73429    
-    249000   16.804105           1749   773.19378    
-    250000   16.978354           1738   734.78084    
-    251000   17.152527           1725   668.92528    
-    252000   17.328291           1717   651.36038    
-    253000   17.512786           1706   595.48412    
-    254000   17.695931           1699   564.79829    
-    255000   17.874221           1695   558.19897    
-    256000   18.050516           1693   568.02459    
-    257000   18.228697           1692   584.97166    
-    258000   18.400925           1689   574.19701    
-    259000   18.576449           1687   583.36332    
-    260000   18.754006           1684   577.56927    
-    261000   18.946091           1681   582.0375     
-    262000   19.182957           1679   583.29644    
-    263000   19.394795           1676   575.09831    
-    264000   19.604668           1673   575.78272    
-    265000   19.81517            1672   595.66572    
-    266000   20.046658           1670   610.84262    
-    267000   20.332684           1665   588.36505    
-    268000   20.573691           1662   593.44831    
-    269000   20.800574           1660   600.31964    
-    270000   21.058624           1656   588.46212    
-Loop time of 21.0587 on 4 procs for 100000 steps with 1656 atoms
-
-99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.8632     | 8.4037     | 11.541     |  97.3 | 39.91
-Neigh   | 0.13431    | 0.15665    | 0.17248    |   3.8 |  0.74
-Comm    | 0.70516    | 1.4552     | 1.9637     |  40.7 |  6.91
-Output  | 0.0030904  | 0.0079543  | 0.016722   |   5.9 |  0.04
-Modify  | 5.3661     | 6.1781     | 6.8249     |  22.0 | 29.34
-Other   |            | 4.857      |            |       | 23.06
-
-Nlocal:            414 ave         426 max         385 min
-Histogram: 1 0 0 0 0 0 0 0 0 3
-Nghost:            408 ave         634 max         183 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Neighs:           3463 ave        4360 max        2354 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-
-Total # of neighbors = 13852
-Ave neighs/atom = 8.3647343
-Neighbor list builds = 255
-Dangerous builds = 0
-Total wall time: 0:00:56
diff --git a/examples/granregion/log.16Mar23.granregion.mixer.g++.1 b/examples/granregion/log.16Mar23.granregion.mixer.g++.1
deleted file mode 100644
index 3fc012d20c..0000000000
--- a/examples/granregion/log.16Mar23.granregion.mixer.g++.1
+++ /dev/null
@@ -1,634 +0,0 @@
-LAMMPS (8 Feb 2023)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-variable	name string mixer
-
-thermo_modify	flush yes
-variable	seed equal 14314
-
-###############################################
-# Particle parameters
-################################################
-
-variable	rlo equal 0.3
-variable	rhi equal 0.6
-variable	dlo equal 2.0*${rlo}
-variable	dlo equal 2.0*0.3
-variable	dhi equal 2.0*${rhi}
-variable	dhi equal 2.0*0.6
-variable 	skin equal ${rhi}
-variable 	skin equal 0.6
-
-variable	coeffRes equal 0.1
-variable	coeffFric equal 0.5
-
-variable	kn equal 10^5
-variable	kt equal 0.2*${kn}
-variable	kt equal 0.2*100000
-
-variable	gravity equal 1.0
-variable	density equal 1.0
-
-variable	min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
-variable	min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
-variable	a equal (-2.0*log(${coeffRes})/PI)^2
-variable	a equal (-2.0*log(0.1)/PI)^2
-variable        gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
-variable        gamma_t equal ${gamma_n}*0.5
-variable        gamma_t equal 806.699778405191*0.5
-
-variable	tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
-variable	tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
-
-variable	dt equal ${tcol}*0.02
-variable	dt equal 0.00236257621510454*0.02
-timestep	${dt}
-timestep	4.72515243020908e-05
-
-###############################################
-
-variable	dumpfreq equal 1000
-variable	logfreq equal 1000
-
-newton 		on
-atom_style	sphere
-
-boundary	p p f
-
-region		boxreg block 0 20 0 20 0 20
-create_box	1 boxreg
-Created orthogonal box = (0 0 0) to (20 20 20)
-  1 by 1 by 1 MPI processor grid
-
-pair_style	gran/hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 20000 806.699778405191 403.349889202595 0.5 1
-pair_coeff	* *
-
-neighbor        ${skin} multi
-neighbor        0.6 multi
-thermo 		${logfreq}
-thermo 		1000
-
-comm_style	brick
-comm_modify 	mode multi group all vel yes
-balance		1.1 shift xyz 20 1.1
-Balancing ...
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 0
-  ghost atom cutoff = 0
-  binsize = 20, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gran/hertz/history, perpetual
-      attributes: half, newton on, size, history
-      pair build: half/size/multi/newton
-      stencil: half/multi/3d
-      bin: multi
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
-fix		bal all balance 10000 1.1 shift xyz 20 1.01
-
-####################### Options specific to pouring #########################
-
-region	     	insreg cylinder z 10 10 8 10 18 side in units box
-region	    	cylreg cylinder z 10 10 10 0 20 side in units box
-
-variable	theta equal (step/400000)*2*PI
-
-region          b1 block 2 18 9 11 0 4 side out                 rotate v_theta 10 10 0 0 0 1 units box
-region          b2 block 9 11 2 18 0 3.99999 side out                 rotate v_theta 10 10 0 0 0 1 units box
-
-region		mixer intersect 3 cylreg b1 b2 side in
-
-fix		grav all gravity ${gravity} vector 0 0 -1
-fix		grav all gravity 1 vector 0 0 -1
-fix		1 all nve/sphere
-
-fix		mixwall all wall/gran/region hertz/history                 ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
-
-fix		ins all pour 1000 1 42424 region insreg 		diam range ${dlo} ${dhi} dens ${density} ${density}
-fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 ${dhi} dens ${density} ${density}
-fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens ${density} ${density}
-fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens 1 ${density}
-fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens 1 1
-Particle insertion: 444 every 84653 steps, 1000 by step 169307
-
-#dump		1 all custom ${dumpfreq} ${name}_pour.dump #		id type mass diameter x y z
-
-#dump		2 all image 4000 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30 zoom 1.5 #                box no 0.0 axes no 0.0 0.0
-#dump_modify	2 pad 6
-
-thermo_style	custom step cpu atoms ke v_theta
-WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895)
-thermo_modify	flush yes lost warn
-
-run		200000
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
-
-@Article{Intveld08,
- author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
- title =   {Accurate and Efficient Methods for Modeling Colloidal
-            Mixtures in an Explicit Solvent using Molecular Dynamics},
- journal = {Comput.\ Phys.\ Commut.},
- year =    2008,
- volume =  179,
- pages =   {320--329}
-}
-
-@article{Shire2020,
- author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
- title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
-          Detection Applied to Investigate the Quasi-Static Limit},
- journal = {Computational Particle Mechanics},
- year = {2020}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes
-   Step          CPU          Atoms        KinEng        v_theta    
-         0   0                      0  -0              0            
-      1000   0.11477344           444  -0              0.015707963  
-      2000   0.21604269           444  -0              0.031415927  
-      3000   0.31421365           444  -0              0.04712389   
-      4000   0.41095902           444  -0              0.062831853  
-      5000   0.50703042           444  -0              0.078539816  
-      6000   0.60585007           444  -0              0.09424778   
-      7000   0.70232419           444  -0              0.10995574   
-      8000   0.80002622           444  -0              0.12566371   
-      9000   0.89464008           444  -0              0.14137167   
-     10000   0.99260726           444  -0              0.15707963   
-     11000   1.090675             444  -0              0.1727876    
-     12000   1.1878107            444  -0              0.18849556   
-     13000   1.2860401            444  -0              0.20420352   
-     14000   1.3830433            444  -0              0.21991149   
-     15000   1.4834023            444  -0              0.23561945   
-     16000   1.5799984            444  -0              0.25132741   
-     17000   1.6758091            444  -0              0.26703538   
-     18000   1.7713554            444  -0              0.28274334   
-     19000   1.8684734            444  -0              0.2984513    
-     20000   1.9661563            444  -0              0.31415927   
-     21000   2.0629748            444  -0              0.32986723   
-     22000   2.1575594            444  -0              0.34557519   
-     23000   2.2530422            444  -0              0.36128316   
-     24000   2.3525179            444  -0              0.37699112   
-     25000   2.4494323            444  -0              0.39269908   
-     26000   2.5454666            444  -0              0.40840704   
-     27000   2.6402269            444  -0              0.42411501   
-     28000   2.7364338            444  -0              0.43982297   
-     29000   2.8349               444  -0              0.45553093   
-     30000   2.9327959            444  -0              0.4712389    
-     31000   3.0304534            444  -0              0.48694686   
-     32000   3.1315005            444  -0              0.50265482   
-     33000   3.2290307            444  -0              0.51836279   
-     34000   3.3243787            444  -0              0.53407075   
-     35000   3.4232964            444  -0              0.54977871   
-     36000   3.5235978            444  -0              0.56548668   
-     37000   3.6214101            444  -0              0.58119464   
-     38000   3.7179412            444  -0              0.5969026    
-     39000   3.8159856            444  -0              0.61261057   
-     40000   3.9121916            444  -0              0.62831853   
-     41000   4.0080794            444  -0              0.64402649   
-     42000   4.1087349            444  -0              0.65973446   
-     43000   4.2059697            444  -0              0.67544242   
-     44000   4.3043867            444  -0              0.69115038   
-     45000   4.4014253            444  -0              0.70685835   
-     46000   4.5000241            444  -0              0.72256631   
-     47000   4.5970258            444  -0              0.73827427   
-     48000   4.6929243            444  -0              0.75398224   
-     49000   4.7894702            444  -0              0.7696902    
-     50000   4.8858098            444  -0              0.78539816   
-     51000   4.985063             444  -0              0.80110613   
-     52000   5.0863877            444  -0              0.81681409   
-     53000   5.181301             444  -0              0.83252205   
-     54000   5.2819523            444  -0              0.84823002   
-     55000   5.3895357            444  -0              0.86393798   
-     56000   5.5225568            444  -0              0.87964594   
-     57000   5.6473901            444  -0              0.89535391   
-     58000   5.7786123            444  -0              0.91106187   
-     59000   5.8932617            444  -0              0.92676983   
-     60000   6.004952             444  -0              0.9424778    
-     61000   6.1168028            444  -0              0.95818576   
-     62000   6.2274784            444  -0              0.97389372   
-     63000   6.341172             444  -0              0.98960169   
-     64000   6.4565154            444  -0              1.0053096    
-     65000   6.5684785            444  -0              1.0210176    
-     66000   6.6836542            444  -0              1.0367256    
-     67000   6.797745             444  -0              1.0524335    
-     68000   6.9091592            444  -0              1.0681415    
-     69000   7.0230958            444  -0              1.0838495    
-     70000   7.140508             444  -0              1.0995574    
-     71000   7.2547153            444  -0              1.1152654    
-     72000   7.3698096            444  -0              1.1309734    
-     73000   7.4846587            444  -0              1.1466813    
-     74000   7.6005538            444  -0              1.1623893    
-     75000   7.715498             444  -0              1.1780972    
-     76000   7.8306339            444  -0              1.1938052    
-     77000   7.9458861            444  -0              1.2095132    
-     78000   8.0608796            444  -0              1.2252211    
-     79000   8.1819612            444  -0              1.2409291    
-     80000   8.3017939            444  -0              1.2566371    
-     81000   8.4206794            444  -0              1.272345     
-     82000   8.5396045            444  -0              1.288053     
-     83000   8.6588178            444  -0              1.303761     
-     84000   8.7939815            444  -0              1.3194689    
-     85000   8.9999511            888  -0              1.3351769    
-     86000   9.2762515            888  -0              1.3508848    
-     87000   9.5497189            888  -0              1.3665928    
-     88000   9.8025426            888  -0              1.3823008    
-     89000   10.063005            888  -0              1.3980087    
-     90000   10.343956            888  -0              1.4137167    
-     91000   10.630004            888  -0              1.4294247    
-     92000   10.865437            888  -0              1.4451326    
-     93000   11.090302            888  -0              1.4608406    
-     94000   11.306921            888  -0              1.4765485    
-     95000   11.525442            888  -0              1.4922565    
-     96000   11.786482            888  -0              1.5079645    
-     97000   12.033336            888  -0              1.5236724    
-     98000   12.258224            888  -0              1.5393804    
-     99000   12.486583            888  -0              1.5550884    
-    100000   12.70566             888  -0              1.5707963    
-    101000   12.934051            888  -0              1.5865043    
-    102000   13.194977            888  -0              1.6022123    
-    103000   13.503561            888  -0              1.6179202    
-    104000   13.737785            888  -0              1.6336282    
-    105000   13.96388             888  -0              1.6493361    
-    106000   14.190156            888  -0              1.6650441    
-    107000   14.416346            888  -0              1.6807521    
-    108000   14.642321            888  -0              1.69646      
-    109000   14.877668            888  -0              1.712168     
-    110000   15.114644            888  -0              1.727876     
-    111000   15.354762            888  -0              1.7435839    
-    112000   15.615795            888  -0              1.7592919    
-    113000   15.854301            888  -0              1.7749998    
-    114000   16.099855            888  -0              1.7907078    
-    115000   16.344044            888  -0              1.8064158    
-    116000   16.60829             888  -0              1.8221237    
-    117000   16.847146            888  -0              1.8378317    
-    118000   17.086787            888  -0              1.8535397    
-    119000   17.324264            888  -0              1.8692476    
-    120000   17.563913            888  -0              1.8849556    
-    121000   17.798333            888  -0              1.9006636    
-    122000   18.033339            888  -0              1.9163715    
-    123000   18.275883            888  -0              1.9320795    
-    124000   18.542879            888  -0              1.9477874    
-    125000   18.790098            888  -0              1.9634954    
-    126000   19.034113            888  -0              1.9792034    
-    127000   19.286183            888  -0              1.9949113    
-    128000   19.574764            888  -0              2.0106193    
-    129000   19.832536            888  -0              2.0263273    
-    130000   20.085705            888  -0              2.0420352    
-    131000   20.327805            888  -0              2.0577432    
-    132000   20.576476            888  -0              2.0734512    
-    133000   20.82021             888  -0              2.0891591    
-    134000   21.063425            888  -0              2.1048671    
-    135000   21.304848            888  -0              2.120575     
-    136000   21.554936            888  -0              2.136283     
-    137000   21.797949            888  -0              2.151991     
-    138000   22.041181            888  -0              2.1676989    
-    139000   22.288509            888  -0              2.1834069    
-    140000   22.539512            888  -0              2.1991149    
-    141000   22.786046            888  -0              2.2148228    
-    142000   23.052553            888  -0              2.2305308    
-    143000   23.321282            888  -0              2.2462387    
-    144000   23.619171            888  -0              2.2619467    
-    145000   23.918581            888  -0              2.2776547    
-    146000   24.200849            888  -0              2.2933626    
-    147000   24.500127            888  -0              2.3090706    
-    148000   24.756357            888  -0              2.3247786    
-    149000   25.015262            888  -0              2.3404865    
-    150000   25.271136            888  -0              2.3561945    
-    151000   25.519846            888  -0              2.3719025    
-    152000   25.780481            888  -0              2.3876104    
-    153000   26.027917            888  -0              2.4033184    
-    154000   26.277021            888  -0              2.4190263    
-    155000   26.54158             888  -0              2.4347343    
-    156000   26.828357            888  -0              2.4504423    
-    157000   27.172993            888  -0              2.4661502    
-    158000   27.454171            888  -0              2.4818582    
-    159000   27.72964             888  -0              2.4975662    
-    160000   28.007464            888  -0              2.5132741    
-    161000   28.28268             888  -0              2.5289821    
-    162000   28.561094            888  -0              2.54469      
-    163000   28.839295            888  -0              2.560398     
-    164000   29.117588            888  -0              2.576106     
-    165000   29.394126            888  -0              2.5918139    
-    166000   29.675102            888  -0              2.6075219    
-    167000   29.951524            888  -0              2.6232299    
-    168000   30.233181            888  -0              2.6389378    
-    169000   30.516798            888  -0              2.6546458    
-    170000   30.818897           1000  -0              2.6703538    
-    171000   31.215403           1000  -0              2.6860617    
-    172000   31.528362           1000  -0              2.7017697    
-    173000   31.844759           1000  -0              2.7174776    
-    174000   32.159787           1000  -0              2.7331856    
-    175000   32.482605           1000  -0              2.7488936    
-    176000   32.798004           1000  -0              2.7646015    
-    177000   33.112668           1000  -0              2.7803095    
-    178000   33.429501           1000  -0              2.7960175    
-    179000   33.74646            1000  -0              2.8117254    
-    180000   34.059172           1000  -0              2.8274334    
-    181000   34.381226           1000  -0              2.8431414    
-    182000   34.697465           1000  -0              2.8588493    
-    183000   35.008892           1000  -0              2.8745573    
-    184000   35.332856           1000  -0              2.8902652    
-    185000   35.650733           1000  -0              2.9059732    
-    186000   35.971328           1000  -0              2.9216812    
-    187000   36.298046           1000  -0              2.9373891    
-    188000   36.622634           1000  -0              2.9530971    
-    189000   36.945728           1000  -0              2.9688051    
-    190000   37.268801           1000  -0              2.984513     
-    191000   37.592615           1000  -0              3.000221     
-    192000   37.915197           1000  -0              3.0159289    
-    193000   38.226138           1000  -0              3.0316369    
-    194000   38.534735           1000  -0              3.0473449    
-    195000   38.844711           1000  -0              3.0630528    
-    196000   39.159518           1000  -0              3.0787608    
-    197000   39.474235           1000  -0              3.0944688    
-    198000   39.786609           1000  -0              3.1101767    
-    199000   40.10213            1000  -0              3.1258847    
-    200000   40.421226           1000  -0              3.1415927    
-Loop time of 40.4213 on 1 procs for 200000 steps with 1000 atoms
-
-Performance: 20199.903 tau/day, 4947.886 timesteps/s, 4.948 Matom-step/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.6681     | 3.6681     | 3.6681     |   0.0 |  9.07
-Neigh   | 0.050194   | 0.050194   | 0.050194   |   0.0 |  0.12
-Comm    | 0.53308    | 0.53308    | 0.53308    |   0.0 |  1.32
-Output  | 0.0071363  | 0.0071363  | 0.0071363  |   0.0 |  0.02
-Modify  | 35.563     | 35.563     | 35.563     |   0.0 | 87.98
-Other   |            | 0.5999     |            |       |  1.48
-
-Nlocal:           1000 ave        1000 max        1000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            197 ave         197 max         197 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:           3812 ave        3812 max        3812 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 3812
-Ave neighs/atom = 3.812
-Neighbor list builds = 205
-Dangerous builds = 0
-unfix 		ins
-run		200000
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
-   Step          CPU          Atoms        KinEng        v_theta    
-    200000   0                   1000   1.0188213      3.1415927    
-    201000   0.31745969          1000   1.0237918      3.1573006    
-    202000   0.6315036           1000   1.0177231      3.1730086    
-    203000   0.9480314           1000   1.0127096      3.1887165    
-    204000   1.2572431           1000   1.0084386      3.2044245    
-    205000   1.5683429           1000   0.9957528      3.2201325    
-    206000   1.8801922           1000   1.0003921      3.2358404    
-    207000   2.1905883           1000   0.99358387     3.2515484    
-    208000   2.4948426           1000   0.99103748     3.2672564    
-    209000   2.8195665           1000   0.98488628     3.2829643    
-    210000   3.1420952           1000   0.98305824     3.2986723    
-    211000   3.4618849           1000   0.97185818     3.3143802    
-    212000   3.7910078           1000   0.96191966     3.3300882    
-    213000   4.1184009           1000   0.95953159     3.3457962    
-    214000   4.4491355           1000   0.95307268     3.3615041    
-    215000   4.7782398           1000   0.95612155     3.3772121    
-    216000   5.1088177           1000   0.96582166     3.3929201    
-    217000   5.4376503           1000   0.96124408     3.408628     
-    218000   5.7707229           1000   0.95705813     3.424336     
-    219000   6.1055922           1000   0.9660222      3.440044     
-    220000   6.4418056           1000   0.97539486     3.4557519    
-    221000   6.7755181           1000   0.97919396     3.4714599    
-    222000   7.104521            1000   0.97448171     3.4871678    
-    223000   7.4368025           1000   0.95742917     3.5028758    
-    224000   7.7623405           1000   0.94218245     3.5185838    
-    225000   8.0932682           1000   0.93056484     3.5342917    
-    226000   8.4217598           1000   0.92009109     3.5499997    
-    227000   8.747426            1000   0.90684871     3.5657077    
-    228000   9.0818038           1000   0.91719046     3.5814156    
-    229000   9.4125504           1000   0.92681746     3.5971236    
-    230000   9.7439963           1000   0.9195493      3.6128316    
-    231000   10.075499           1000   0.93275667     3.6285395    
-    232000   10.404017           1000   0.9494565      3.6442475    
-    233000   10.774786           1000   0.95036607     3.6599554    
-    234000   11.158713           1000   0.9596283      3.6756634    
-    235000   11.566878           1000   0.98314341     3.6913714    
-    236000   11.977294           1000   0.98115865     3.7070793    
-    237000   12.347191           1000   0.9723466      3.7227873    
-    238000   12.686388           1000   0.95267817     3.7384953    
-    239000   13.031631           1000   0.92661956     3.7542032    
-    240000   13.451121           1000   0.92237207     3.7699112    
-    241000   13.855031           1000   0.91301732     3.7856191    
-    242000   14.272001           1000   0.90488754     3.8013271    
-    243000   14.632631           1000   0.90430417     3.8170351    
-    244000   14.97608            1000   0.90179051     3.832743     
-    245000   15.419173           1000   0.89658897     3.848451     
-    246000   15.903699           1000   0.89583335     3.864159     
-    247000   16.312374           1000   0.89409138     3.8798669    
-    248000   16.660472           1000   0.89948364     3.8955749    
-    249000   17.063147           1000   0.90196936     3.9112829    
-    250000   17.423622           1000   0.89616943     3.9269908    
-    251000   17.76439            1000   0.87816303     3.9426988    
-    252000   18.103828           1000   0.86705341     3.9584067    
-    253000   18.454644           1000   0.84494344     3.9741147    
-    254000   18.876297           1000   0.81541663     3.9898227    
-    255000   19.264851           1000   0.80071805     4.0055306    
-    256000   19.669757           1000   0.80290754     4.0212386    
-    257000   20.066097           1000   0.80000385     4.0369466    
-    258000   20.481516           1000   0.80379277     4.0526545    
-    259000   20.851537           1000   0.81091684     4.0683625    
-    260000   21.246226           1000   0.80124855     4.0840704    
-    261000   21.586832           1000   0.79581606     4.0997784    
-    262000   21.968726           1000   0.78415946     4.1154864    
-    263000   22.388474           1000   0.78837276     4.1311943    
-    264000   22.76238            1000   0.78962435     4.1469023    
-    265000   23.13787            1000   0.79388706     4.1626103    
-    266000   23.470742           1000   0.80484385     4.1783182    
-    267000   23.801402           1000   0.79505699     4.1940262    
-    268000   24.14266            1000   0.78663829     4.2097342    
-    269000   24.545281           1000   0.77557297     4.2254421    
-    270000   24.886776           1000   0.76992342     4.2411501    
-    271000   25.218744           1000   0.75955867     4.256858     
-    272000   25.549898           1000   0.76207709     4.272566     
-    273000   25.882738           1000   0.76891185     4.288274     
-    274000   26.212384           1000   0.77380617     4.3039819    
-    275000   26.540612           1000   0.77349795     4.3196899    
-    276000   26.869636           1000   0.77559636     4.3353979    
-    277000   27.200449           1000   0.76806972     4.3511058    
-    278000   27.548549           1000   0.76223861     4.3668138    
-    279000   27.883681           1000   0.76306533     4.3825218    
-    280000   28.221552           1000   0.76369569     4.3982297    
-    281000   28.558479           1000   0.75945303     4.4139377    
-    282000   28.892758           1000   0.75872312     4.4296456    
-    283000   29.224927           1000   0.75354345     4.4453536    
-    284000   29.565477           1000   0.74433058     4.4610616    
-    285000   29.914679           1000   0.7349005      4.4767695    
-    286000   30.265305           1000   0.73182808     4.4924775    
-    287000   30.607982           1000   0.73334122     4.5081855    
-    288000   30.94168            1000   0.73308623     4.5238934    
-    289000   31.276062           1000   0.73620818     4.5396014    
-    290000   31.614934           1000   0.73906492     4.5553093    
-    291000   31.959782           1000   0.73921306     4.5710173    
-    292000   32.296279           1000   0.73919766     4.5867253    
-    293000   32.615262           1000   0.75148875     4.6024332    
-    294000   32.93925            1000   0.76390126     4.6181412    
-    295000   33.266316           1000   0.76421084     4.6338492    
-    296000   33.591115           1000   0.78124272     4.6495571    
-    297000   33.924279           1000   0.78526224     4.6652651    
-    298000   34.256265           1000   0.78279226     4.6809731    
-    299000   34.584382           1000   0.78390001     4.696681     
-    300000   34.910629           1000   0.78017239     4.712389     
-    301000   35.233205           1000   0.77432653     4.7280969    
-    302000   35.55956            1000   0.7627792      4.7438049    
-    303000   35.885484           1000   0.75222273     4.7595129    
-    304000   36.205453           1000   0.73765921     4.7752208    
-    305000   36.525101           1000   0.72338298     4.7909288    
-    306000   36.845236           1000   0.71944975     4.8066368    
-    307000   37.168044           1000   0.71547274     4.8223447    
-    308000   37.491196           1000   0.71267737     4.8380527    
-    309000   37.827079           1000   0.70506173     4.8537606    
-    310000   38.168049           1000   0.70685173     4.8694686    
-    311000   38.504282           1000   0.70327488     4.8851766    
-    312000   38.846152           1000   0.69732519     4.9008845    
-    313000   39.191958           1000   0.70137823     4.9165925    
-    314000   39.532177           1000   0.70613806     4.9323005    
-    315000   39.876728           1000   0.70981591     4.9480084    
-    316000   40.225244           1000   0.72246602     4.9637164    
-    317000   40.573681           1000   0.71946499     4.9794244    
-    318000   40.918134           1000   0.73275857     4.9951323    
-    319000   41.261914           1000   0.74357547     5.0108403    
-    320000   41.607984           1000   0.74138038     5.0265482    
-    321000   41.957822           1000   0.73285846     5.0422562    
-    322000   42.30176            1000   0.72990718     5.0579642    
-    323000   42.644077           1000   0.72024459     5.0736721    
-    324000   42.985509           1000   0.71052943     5.0893801    
-    325000   43.323921           1000   0.69560261     5.1050881    
-    326000   43.664945           1000   0.69939398     5.120796     
-    327000   44.004741           1000   0.71331291     5.136504     
-    328000   44.347204           1000   0.72181082     5.152212     
-    329000   44.689866           1000   0.72534262     5.1679199    
-    330000   45.055673           1000   0.73874292     5.1836279    
-    331000   45.400501           1000   0.74135464     5.1993358    
-    332000   45.743289           1000   0.73578005     5.2150438    
-    333000   46.087061           1000   0.72662516     5.2307518    
-    334000   46.427231           1000   0.72030125     5.2464597    
-    335000   46.767813           1000   0.72801784     5.2621677    
-    336000   47.108619           1000   0.73020974     5.2778757    
-    337000   47.44666            1000   0.7344527      5.2935836    
-    338000   47.784653           1000   0.73826638     5.3092916    
-    339000   48.124114           1000   0.74079395     5.3249995    
-    340000   48.463953           1000   0.74030413     5.3407075    
-    341000   48.804616           1000   0.74815855     5.3564155    
-    342000   49.143226           1000   0.75762011     5.3721234    
-    343000   49.482788           1000   0.76311094     5.3878314    
-    344000   49.822597           1000   0.76394459     5.4035394    
-    345000   50.162186           1000   0.75550163     5.4192473    
-    346000   50.496689           1000   0.7594991      5.4349553    
-    347000   50.831695           1000   0.76650932     5.4506633    
-    348000   51.167201           1000   0.76750437     5.4663712    
-    349000   51.501847           1000   0.77084248     5.4820792    
-    350000   51.841805           1000   0.76487701     5.4977871    
-    351000   52.179907           1000   0.76870148     5.5134951    
-    352000   52.517605           1000   0.77597853     5.5292031    
-    353000   52.850047           1000   0.77929348     5.544911     
-    354000   53.182408           1000   0.7744937      5.560619     
-    355000   53.512931           1000   0.76114616     5.576327     
-    356000   53.845782           1000   0.75392687     5.5920349    
-    357000   54.178336           1000   0.74858889     5.6077429    
-    358000   54.514517           1000   0.75630978     5.6234508    
-    359000   54.850783           1000   0.75781107     5.6391588    
-    360000   55.183323           1000   0.75613713     5.6548668    
-    361000   55.518704           1000   0.75250391     5.6705747    
-    362000   55.851425           1000   0.75790051     5.6862827    
-    363000   56.212376           1000   0.75283475     5.7019907    
-    364000   56.542027           1000   0.7431151      5.7176986    
-    365000   56.874325           1000   0.73274509     5.7334066    
-    366000   57.208926           1000   0.72261631     5.7491146    
-    367000   57.596495           1000   0.71279773     5.7648225    
-    368000   58.007863           1000   0.70452113     5.7805305    
-    369000   58.346944           1000   0.69777381     5.7962384    
-    370000   58.686215           1000   0.69698007     5.8119464    
-    371000   59.030366           1000   0.69322062     5.8276544    
-    372000   59.368607           1000   0.67728454     5.8433623    
-    373000   59.704376           1000   0.67335006     5.8590703    
-    374000   60.044772           1000   0.66920493     5.8747783    
-    375000   60.382875           1000   0.65614401     5.8904862    
-    376000   60.72002            1000   0.65874131     5.9061942    
-    377000   61.058554           1000   0.67072465     5.9219022    
-    378000   61.400078           1000   0.68118419     5.9376101    
-    379000   61.748931           1000   0.68481865     5.9533181    
-    380000   62.098203           1000   0.68840839     5.969026     
-    381000   62.444961           1000   0.69447162     5.984734     
-    382000   62.797286           1000   0.69881397     6.000442     
-    383000   63.154921           1000   0.69610171     6.0161499    
-    384000   63.508448           1000   0.70059329     6.0318579    
-    385000   63.857115           1000   0.71085103     6.0475659    
-    386000   64.207915           1000   0.71532684     6.0632738    
-    387000   64.561127           1000   0.72968624     6.0789818    
-    388000   64.939826           1000   0.74729894     6.0946897    
-    389000   65.284635           1000   0.76268063     6.1103977    
-    390000   65.631752           1000   0.77170089     6.1261057    
-    391000   65.981566           1000   0.77212462     6.1418136    
-    392000   66.328406           1000   0.773784       6.1575216    
-    393000   66.655905           1000   0.7731096      6.1732296    
-    394000   66.993751           1000   0.77245259     6.1889375    
-    395000   67.322842           1000   0.76912533     6.2046455    
-    396000   67.647532           1000   0.76397972     6.2203535    
-    397000   67.977448           1000   0.75736166     6.2360614    
-    398000   68.310064           1000   0.75287599     6.2517694    
-    399000   68.635966           1000   0.75354368     6.2674773    
-    400000   68.963492           1000   0.75582397     6.2831853    
-Loop time of 68.9635 on 1 procs for 200000 steps with 1000 atoms
-
-Performance: 11839.683 tau/day, 2900.084 timesteps/s, 2.900 Matom-step/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 11.238     | 11.238     | 11.238     |   0.0 | 16.30
-Neigh   | 0.077817   | 0.077817   | 0.077817   |   0.0 |  0.11
-Comm    | 1.5441     | 1.5441     | 1.5441     |   0.0 |  2.24
-Output  | 0.0082341  | 0.0082341  | 0.0082341  |   0.0 |  0.01
-Modify  | 55.304     | 55.304     | 55.304     |   0.0 | 80.19
-Other   |            | 0.7909     |            |       |  1.15
-
-Nlocal:           1000 ave        1000 max        1000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            278 ave         278 max         278 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:           5072 ave        5072 max        5072 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 5072
-Ave neighs/atom = 5.072
-Neighbor list builds = 166
-Dangerous builds = 0
-Total wall time: 0:01:49
diff --git a/examples/granregion/log.16Mar23.granregion.mixer.g++.4 b/examples/granregion/log.16Mar23.granregion.mixer.g++.4
deleted file mode 100644
index b601f3f13a..0000000000
--- a/examples/granregion/log.16Mar23.granregion.mixer.g++.4
+++ /dev/null
@@ -1,634 +0,0 @@
-LAMMPS (8 Feb 2023)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-variable	name string mixer
-
-thermo_modify	flush yes
-variable	seed equal 14314
-
-###############################################
-# Particle parameters
-################################################
-
-variable	rlo equal 0.3
-variable	rhi equal 0.6
-variable	dlo equal 2.0*${rlo}
-variable	dlo equal 2.0*0.3
-variable	dhi equal 2.0*${rhi}
-variable	dhi equal 2.0*0.6
-variable 	skin equal ${rhi}
-variable 	skin equal 0.6
-
-variable	coeffRes equal 0.1
-variable	coeffFric equal 0.5
-
-variable	kn equal 10^5
-variable	kt equal 0.2*${kn}
-variable	kt equal 0.2*100000
-
-variable	gravity equal 1.0
-variable	density equal 1.0
-
-variable	min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
-variable	min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
-variable	min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
-variable	a equal (-2.0*log(${coeffRes})/PI)^2
-variable	a equal (-2.0*log(0.1)/PI)^2
-variable        gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
-variable        gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
-variable        gamma_t equal ${gamma_n}*0.5
-variable        gamma_t equal 806.699778405191*0.5
-
-variable	tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
-variable	tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
-variable	tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
-
-variable	dt equal ${tcol}*0.02
-variable	dt equal 0.00236257621510454*0.02
-timestep	${dt}
-timestep	4.72515243020908e-05
-
-###############################################
-
-variable	dumpfreq equal 1000
-variable	logfreq equal 1000
-
-newton 		on
-atom_style	sphere
-
-boundary	p p f
-
-region		boxreg block 0 20 0 20 0 20
-create_box	1 boxreg
-Created orthogonal box = (0 0 0) to (20 20 20)
-  1 by 2 by 2 MPI processor grid
-
-pair_style	gran/hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
-pair_style	gran/hertz/history 		100000 20000 806.699778405191 403.349889202595 0.5 1
-pair_coeff	* *
-
-neighbor        ${skin} multi
-neighbor        0.6 multi
-thermo 		${logfreq}
-thermo 		1000
-
-comm_style	brick
-comm_modify 	mode multi group all vel yes
-balance		1.1 shift xyz 20 1.1
-Balancing ...
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 0
-  ghost atom cutoff = 0
-  binsize = 20, bins = 1 1 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair gran/hertz/history, perpetual
-      attributes: half, newton on, size, history
-      pair build: half/size/multi/newton
-      stencil: half/multi/3d
-      bin: multi
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
-fix		bal all balance 10000 1.1 shift xyz 20 1.01
-
-####################### Options specific to pouring #########################
-
-region	     	insreg cylinder z 10 10 8 10 18 side in units box
-region	    	cylreg cylinder z 10 10 10 0 20 side in units box
-
-variable	theta equal (step/400000)*2*PI
-
-region          b1 block 2 18 9 11 0 4 side out                 rotate v_theta 10 10 0 0 0 1 units box
-region          b2 block 9 11 2 18 0 3.99999 side out                 rotate v_theta 10 10 0 0 0 1 units box
-
-region		mixer intersect 3 cylreg b1 b2 side in
-
-fix		grav all gravity ${gravity} vector 0 0 -1
-fix		grav all gravity 1 vector 0 0 -1
-fix		1 all nve/sphere
-
-fix		mixwall all wall/gran/region hertz/history                 ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
-fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
-
-fix		ins all pour 1000 1 42424 region insreg 		diam range ${dlo} ${dhi} dens ${density} ${density}
-fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 ${dhi} dens ${density} ${density}
-fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens ${density} ${density}
-fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens 1 ${density}
-fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens 1 1
-Particle insertion: 444 every 84653 steps, 1000 by step 169307
-
-#dump		1 all custom ${dumpfreq} ${name}_pour.dump #		id type mass diameter x y z
-
-#dump		2 all image 4000 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30 zoom 1.5 #                box no 0.0 axes no 0.0 0.0
-#dump_modify	2 pad 6
-
-thermo_style	custom step cpu atoms ke v_theta
-WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895)
-thermo_modify	flush yes lost warn
-
-run		200000
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
-
-@Article{Intveld08,
- author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
- title =   {Accurate and Efficient Methods for Modeling Colloidal
-            Mixtures in an Explicit Solvent using Molecular Dynamics},
- journal = {Comput.\ Phys.\ Commut.},
- year =    2008,
- volume =  179,
- pages =   {320--329}
-}
-
-@article{Shire2020,
- author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
- title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
-          Detection Applied to Investigate the Quasi-Static Limit},
- journal = {Computational Particle Mechanics},
- year = {2020}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 5.816 | 5.816 | 5.816 Mbytes
-   Step          CPU          Atoms        KinEng        v_theta    
-         0   0                      0  -0              0            
-      1000   0.069039547          444  -0              0.015707963  
-      2000   0.12867095           444  -0              0.031415927  
-      3000   0.18791426           444  -0              0.04712389   
-      4000   0.24614388           444  -0              0.062831853  
-      5000   0.30404486           444  -0              0.078539816  
-      6000   0.36105446           444  -0              0.09424778   
-      7000   0.41713358           444  -0              0.10995574   
-      8000   0.47282802           444  -0              0.12566371   
-      9000   0.52742586           444  -0              0.14137167   
-     10000   0.58233488           444  -0              0.15707963   
-     11000   0.62155506           444  -0              0.1727876    
-     12000   0.6605457            444  -0              0.18849556   
-     13000   0.69971591           444  -0              0.20420352   
-     14000   0.73821845           444  -0              0.21991149   
-     15000   0.77860211           444  -0              0.23561945   
-     16000   0.8188072            444  -0              0.25132741   
-     17000   0.85992964           444  -0              0.26703538   
-     18000   0.9008443            444  -0              0.28274334   
-     19000   0.94216466           444  -0              0.2984513    
-     20000   0.98508697           444  -0              0.31415927   
-     21000   1.0241468            444  -0              0.32986723   
-     22000   1.0606191            444  -0              0.34557519   
-     23000   1.0972735            444  -0              0.36128316   
-     24000   1.134726             444  -0              0.37699112   
-     25000   1.1723693            444  -0              0.39269908   
-     26000   1.211349             444  -0              0.40840704   
-     27000   1.250291             444  -0              0.42411501   
-     28000   1.2906408            444  -0              0.43982297   
-     29000   1.3307315            444  -0              0.45553093   
-     30000   1.3704867            444  -0              0.4712389    
-     31000   1.4064392            444  -0              0.48694686   
-     32000   1.4426955            444  -0              0.50265482   
-     33000   1.4789666            444  -0              0.51836279   
-     34000   1.5163037            444  -0              0.53407075   
-     35000   1.5534135            444  -0              0.54977871   
-     36000   1.5907054            444  -0              0.56548668   
-     37000   1.6296055            444  -0              0.58119464   
-     38000   1.6690167            444  -0              0.5969026    
-     39000   1.7082024            444  -0              0.61261057   
-     40000   1.7476796            444  -0              0.62831853   
-     41000   1.7847465            444  -0              0.64402649   
-     42000   1.8216975            444  -0              0.65973446   
-     43000   1.8594424            444  -0              0.67544242   
-     44000   1.8975401            444  -0              0.69115038   
-     45000   1.9361216            444  -0              0.70685835   
-     46000   1.9764821            444  -0              0.72256631   
-     47000   2.0221252            444  -0              0.73827427   
-     48000   2.0635337            444  -0              0.75398224   
-     49000   2.104472             444  -0              0.7696902    
-     50000   2.1447842            444  -0              0.78539816   
-     51000   2.1808558            444  -0              0.80110613   
-     52000   2.2180542            444  -0              0.81681409   
-     53000   2.2547243            444  -0              0.83252205   
-     54000   2.2934546            444  -0              0.84823002   
-     55000   2.3321909            444  -0              0.86393798   
-     56000   2.3732179            444  -0              0.87964594   
-     57000   2.4141133            444  -0              0.89535391   
-     58000   2.455667             444  -0              0.91106187   
-     59000   2.4983196            444  -0              0.92676983   
-     60000   2.5415086            444  -0              0.9424778    
-     61000   2.581342             444  -0              0.95818576   
-     62000   2.6215029            444  -0              0.97389372   
-     63000   2.6633884            444  -0              0.98960169   
-     64000   2.7048848            444  -0              1.0053096    
-     65000   2.7497607            444  -0              1.0210176    
-     66000   2.7952373            444  -0              1.0367256    
-     67000   2.8399748            444  -0              1.0524335    
-     68000   2.8851806            444  -0              1.0681415    
-     69000   2.9303317            444  -0              1.0838495    
-     70000   2.9815632            444  -0              1.0995574    
-     71000   3.0257986            444  -0              1.1152654    
-     72000   3.068788             444  -0              1.1309734    
-     73000   3.1130125            444  -0              1.1466813    
-     74000   3.1558178            444  -0              1.1623893    
-     75000   3.1993327            444  -0              1.1780972    
-     76000   3.2444469            444  -0              1.1938052    
-     77000   3.2901781            444  -0              1.2095132    
-     78000   3.3356302            444  -0              1.2252211    
-     79000   3.3814834            444  -0              1.2409291    
-     80000   3.4290631            444  -0              1.2566371    
-     81000   3.4715671            444  -0              1.272345     
-     82000   3.5136342            444  -0              1.288053     
-     83000   3.5566281            444  -0              1.303761     
-     84000   3.6001405            444  -0              1.3194689    
-     85000   3.6709788            888  -0              1.3351769    
-     86000   3.7652387            888  -0              1.3508848    
-     87000   3.8618109            888  -0              1.3665928    
-     88000   3.9546406            888  -0              1.3823008    
-     89000   4.0475587            888  -0              1.3980087    
-     90000   4.1424919            888  -0              1.4137167    
-     91000   4.2114594            888  -0              1.4294247    
-     92000   4.2842588            888  -0              1.4451326    
-     93000   4.3524161            888  -0              1.4608406    
-     94000   4.4204131            888  -0              1.4765485    
-     95000   4.4886628            888  -0              1.4922565    
-     96000   4.5588224            888  -0              1.5079645    
-     97000   4.6304943            888  -0              1.5236724    
-     98000   4.7018695            888  -0              1.5393804    
-     99000   4.774147             888  -0              1.5550884    
-    100000   4.847776             888  -0              1.5707963    
-    101000   4.9173562            888  -0              1.5865043    
-    102000   4.9886499            888  -0              1.6022123    
-    103000   5.0618801            888  -0              1.6179202    
-    104000   5.1331411            888  -0              1.6336282    
-    105000   5.205209             888  -0              1.6493361    
-    106000   5.2795148            888  -0              1.6650441    
-    107000   5.3523346            888  -0              1.6807521    
-    108000   5.4263886            888  -0              1.69646      
-    109000   5.5029416            888  -0              1.712168     
-    110000   5.5807033            888  -0              1.727876     
-    111000   5.6574852            888  -0              1.7435839    
-    112000   5.7320356            888  -0              1.7592919    
-    113000   5.8097178            888  -0              1.7749998    
-    114000   5.8858974            888  -0              1.7907078    
-    115000   5.9636528            888  -0              1.8064158    
-    116000   6.0421783            888  -0              1.8221237    
-    117000   6.12052              888  -0              1.8378317    
-    118000   6.2016349            888  -0              1.8535397    
-    119000   6.2834058            888  -0              1.8692476    
-    120000   6.3644485            888  -0              1.8849556    
-    121000   6.4398727            888  -0              1.9006636    
-    122000   6.5152081            888  -0              1.9163715    
-    123000   6.5916482            888  -0              1.9320795    
-    124000   6.6694407            888  -0              1.9477874    
-    125000   6.7474201            888  -0              1.9634954    
-    126000   6.8270768            888  -0              1.9792034    
-    127000   6.9060885            888  -0              1.9949113    
-    128000   6.9847809            888  -0              2.0106193    
-    129000   7.0660497            888  -0              2.0263273    
-    130000   7.1468939            888  -0              2.0420352    
-    131000   7.2275386            888  -0              2.0577432    
-    132000   7.3103515            888  -0              2.0734512    
-    133000   7.3904073            888  -0              2.0891591    
-    134000   7.4711333            888  -0              2.1048671    
-    135000   7.5529594            888  -0              2.120575     
-    136000   7.6399017            888  -0              2.136283     
-    137000   7.7263891            888  -0              2.151991     
-    138000   7.815523             888  -0              2.1676989    
-    139000   7.9041642            888  -0              2.1834069    
-    140000   7.9950145            888  -0              2.1991149    
-    141000   8.0776291            888  -0              2.2148228    
-    142000   8.1584715            888  -0              2.2305308    
-    143000   8.2409653            888  -0              2.2462387    
-    144000   8.326064             888  -0              2.2619467    
-    145000   8.4107211            888  -0              2.2776547    
-    146000   8.4946153            888  -0              2.2933626    
-    147000   8.5784663            888  -0              2.3090706    
-    148000   8.6648861            888  -0              2.3247786    
-    149000   8.7503472            888  -0              2.3404865    
-    150000   8.8378801            888  -0              2.3561945    
-    151000   8.9221381            888  -0              2.3719025    
-    152000   9.0101516            888  -0              2.3876104    
-    153000   9.0982387            888  -0              2.4033184    
-    154000   9.1851912            888  -0              2.4190263    
-    155000   9.2744741            888  -0              2.4347343    
-    156000   9.3697509            888  -0              2.4504423    
-    157000   9.4640354            888  -0              2.4661502    
-    158000   9.5594845            888  -0              2.4818582    
-    159000   9.6572972            888  -0              2.4975662    
-    160000   9.7543656            888  -0              2.5132741    
-    161000   9.8485073            888  -0              2.5289821    
-    162000   9.9446493            888  -0              2.54469      
-    163000   10.040013            888  -0              2.560398     
-    164000   10.137116            888  -0              2.576106     
-    165000   10.23506             888  -0              2.5918139    
-    166000   10.335537            888  -0              2.6075219    
-    167000   10.436607            888  -0              2.6232299    
-    168000   10.537429            888  -0              2.6389378    
-    169000   10.642458            888  -0              2.6546458    
-    170000   10.74705            1000  -0              2.6703538    
-    171000   10.857156           1000  -0              2.6860617    
-    172000   10.965939           1000  -0              2.7017697    
-    173000   11.076233           1000  -0              2.7174776    
-    174000   11.184172           1000  -0              2.7331856    
-    175000   11.293846           1000  -0              2.7488936    
-    176000   11.402493           1000  -0              2.7646015    
-    177000   11.513895           1000  -0              2.7803095    
-    178000   11.625438           1000  -0              2.7960175    
-    179000   11.738308           1000  -0              2.8117254    
-    180000   11.854793           1000  -0              2.8274334    
-    181000   11.968344           1000  -0              2.8431414    
-    182000   12.082268           1000  -0              2.8588493    
-    183000   12.196356           1000  -0              2.8745573    
-    184000   12.313359           1000  -0              2.8902652    
-    185000   12.429559           1000  -0              2.9059732    
-    186000   12.545853           1000  -0              2.9216812    
-    187000   12.661447           1000  -0              2.9373891    
-    188000   12.777355           1000  -0              2.9530971    
-    189000   12.894856           1000  -0              2.9688051    
-    190000   13.0103             1000  -0              2.984513     
-    191000   13.126221           1000  -0              3.000221     
-    192000   13.241507           1000  -0              3.0159289    
-    193000   13.356198           1000  -0              3.0316369    
-    194000   13.468168           1000  -0              3.0473449    
-    195000   13.582232           1000  -0              3.0630528    
-    196000   13.700446           1000  -0              3.0787608    
-    197000   13.816948           1000  -0              3.0944688    
-    198000   13.934106           1000  -0              3.1101767    
-    199000   14.053497           1000  -0              3.1258847    
-    200000   14.171799           1000  -0              3.1415927    
-Loop time of 14.1719 on 4 procs for 200000 steps with 1000 atoms
-
-Performance: 57614.644 tau/day, 14112.479 timesteps/s, 14.112 Matom-step/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.46468    | 0.82686    | 1.2428     |  39.9 |  5.83
-Neigh   | 0.010644   | 0.013047   | 0.015567   |   2.0 |  0.09
-Comm    | 2.2447     | 2.716      | 3.2525     |  28.2 | 19.16
-Output  | 0.0040193  | 0.0057101  | 0.0084742  |   2.2 |  0.04
-Modify  | 7.9913     | 8.6193     | 9.394      |  20.9 | 60.82
-Other   |            | 1.991      |            |       | 14.05
-
-Nlocal:            250 ave         266 max         237 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-Nghost:            294 ave         335 max         253 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:         960.25 ave        1454 max         492 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 3841
-Ave neighs/atom = 3.841
-Neighbor list builds = 201
-Dangerous builds = 0
-unfix 		ins
-run		200000
-Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.89 | 11.9 Mbytes
-   Step          CPU          Atoms        KinEng        v_theta    
-    200000   0                   1000   1.0060272      3.1415927    
-    201000   0.11023112          1000   1.0117513      3.1573006    
-    202000   0.22297119          1000   1.0121624      3.1730086    
-    203000   0.33090251          1000   1.0099707      3.1887165    
-    204000   0.43921623          1000   1.0099624      3.2044245    
-    205000   0.54813391          1000   1.009398       3.2201325    
-    206000   0.6597641           1000   0.99686298     3.2358404    
-    207000   0.76806828          1000   0.96520673     3.2515484    
-    208000   0.88217705          1000   0.96521294     3.2672564    
-    209000   0.99810181          1000   0.96501099     3.2829643    
-    210000   1.1113988           1000   0.96426624     3.2986723    
-    211000   1.2252752           1000   0.9564358      3.3143802    
-    212000   1.3381064           1000   0.95482019     3.3300882    
-    213000   1.4513852           1000   0.9446233      3.3457962    
-    214000   1.5630713           1000   0.92461651     3.3615041    
-    215000   1.6785702           1000   0.92106646     3.3772121    
-    216000   1.7937182           1000   0.92058667     3.3929201    
-    217000   1.9092992           1000   0.91797493     3.408628     
-    218000   2.0251567           1000   0.91351081     3.424336     
-    219000   2.1419482           1000   0.91991749     3.440044     
-    220000   2.258391            1000   0.92943198     3.4557519    
-    221000   2.3747328           1000   0.93176684     3.4714599    
-    222000   2.4930355           1000   0.92625008     3.4871678    
-    223000   2.6111794           1000   0.9216243      3.5028758    
-    224000   2.729971            1000   0.92332955     3.5185838    
-    225000   2.8489286           1000   0.91963985     3.5342917    
-    226000   2.97003             1000   0.91913679     3.5499997    
-    227000   3.0874646           1000   0.92381436     3.5657077    
-    228000   3.2089543           1000   0.93085242     3.5814156    
-    229000   3.3281962           1000   0.92872221     3.5971236    
-    230000   3.4476271           1000   0.92536664     3.6128316    
-    231000   3.5681706           1000   0.92953138     3.6285395    
-    232000   3.6911427           1000   0.93937257     3.6442475    
-    233000   3.8115833           1000   0.95916002     3.6599554    
-    234000   3.9301977           1000   0.96652709     3.6756634    
-    235000   4.0481963           1000   0.96753364     3.6913714    
-    236000   4.1684171           1000   0.96096249     3.7070793    
-    237000   4.2874672           1000   0.97028893     3.7227873    
-    238000   4.4072896           1000   0.95323014     3.7384953    
-    239000   4.5292898           1000   0.94143454     3.7542032    
-    240000   4.6529563           1000   0.9334569      3.7699112    
-    241000   4.7701737           1000   0.93340822     3.7856191    
-    242000   4.8891772           1000   0.93517762     3.8013271    
-    243000   5.0078759           1000   0.92632745     3.8170351    
-    244000   5.1260291           1000   0.91858996     3.832743     
-    245000   5.2472736           1000   0.90006015     3.848451     
-    246000   5.363907            1000   0.8850116      3.864159     
-    247000   5.4838317           1000   0.87807775     3.8798669    
-    248000   5.6039445           1000   0.85981326     3.8955749    
-    249000   5.7262584           1000   0.85764597     3.9112829    
-    250000   5.8488174           1000   0.86748856     3.9269908    
-    251000   5.9665578           1000   0.85889952     3.9426988    
-    252000   6.084021            1000   0.84476495     3.9584067    
-    253000   6.203987            1000   0.84094974     3.9741147    
-    254000   6.3221073           1000   0.82638568     3.9898227    
-    255000   6.441682            1000   0.81449512     4.0055306    
-    256000   6.5625653           1000   0.80130582     4.0212386    
-    257000   6.6860772           1000   0.79100139     4.0369466    
-    258000   6.8117355           1000   0.78531082     4.0526545    
-    259000   6.9379959           1000   0.7678277      4.0683625    
-    260000   7.0606907           1000   0.74798797     4.0840704    
-    261000   7.1846943           1000   0.73902576     4.0997784    
-    262000   7.3084818           1000   0.73326104     4.1154864    
-    263000   7.4304296           1000   0.7370234      4.1311943    
-    264000   7.5536012           1000   0.73817854     4.1469023    
-    265000   7.6792395           1000   0.74675482     4.1626103    
-    266000   7.8061753           1000   0.7480056      4.1783182    
-    267000   7.9331093           1000   0.748671       4.1940262    
-    268000   8.0593048           1000   0.74430146     4.2097342    
-    269000   8.1888555           1000   0.73246199     4.2254421    
-    270000   8.3184687           1000   0.71666285     4.2411501    
-    271000   8.4489277           1000   0.69699332     4.256858     
-    272000   8.5822473           1000   0.69724726     4.272566     
-    273000   8.7148666           1000   0.69752702     4.288274     
-    274000   8.8426159           1000   0.69393439     4.3039819    
-    275000   8.9746848           1000   0.67961922     4.3196899    
-    276000   9.1020134           1000   0.67808365     4.3353979    
-    277000   9.232486            1000   0.66241302     4.3511058    
-    278000   9.3607588           1000   0.65559661     4.3668138    
-    279000   9.4879578           1000   0.64949975     4.3825218    
-    280000   9.6142148           1000   0.65351945     4.3982297    
-    281000   9.7437802           1000   0.66566267     4.4139377    
-    282000   9.87097             1000   0.68284419     4.4296456    
-    283000   9.9975944           1000   0.68906456     4.4453536    
-    284000   10.124724           1000   0.69474503     4.4610616    
-    285000   10.25369            1000   0.71686298     4.4767695    
-    286000   10.38212            1000   0.70966561     4.4924775    
-    287000   10.513274           1000   0.70173402     4.5081855    
-    288000   10.641359           1000   0.69841037     4.5238934    
-    289000   10.765608           1000   0.68947449     4.5396014    
-    290000   10.893738           1000   0.68391661     4.5553093    
-    291000   11.018982           1000   0.69112115     4.5710173    
-    292000   11.146639           1000   0.70208247     4.5867253    
-    293000   11.269392           1000   0.70044553     4.6024332    
-    294000   11.39243            1000   0.69973655     4.6181412    
-    295000   11.517741           1000   0.70719661     4.6338492    
-    296000   11.643013           1000   0.69961909     4.6495571    
-    297000   11.771064           1000   0.7038606      4.6652651    
-    298000   11.899855           1000   0.70651383     4.6809731    
-    299000   12.024499           1000   0.72028817     4.696681     
-    300000   12.151124           1000   0.72141372     4.712389     
-    301000   12.278902           1000   0.73011344     4.7280969    
-    302000   12.402615           1000   0.74750506     4.7438049    
-    303000   12.524021           1000   0.74362139     4.7595129    
-    304000   12.645914           1000   0.73643471     4.7752208    
-    305000   12.766721           1000   0.73250587     4.7909288    
-    306000   12.945373           1000   0.72450933     4.8066368    
-    307000   13.084062           1000   0.71650682     4.8223447    
-    308000   13.210593           1000   0.71012044     4.8380527    
-    309000   13.339536           1000   0.7045498      4.8537606    
-    310000   13.477512           1000   0.69904261     4.8694686    
-    311000   13.617832           1000   0.69370407     4.8851766    
-    312000   13.802532           1000   0.70012261     4.9008845    
-    313000   13.9682             1000   0.69796658     4.9165925    
-    314000   14.139079           1000   0.70673901     4.9323005    
-    315000   14.290205           1000   0.70285296     4.9480084    
-    316000   14.414474           1000   0.69917788     4.9637164    
-    317000   14.541743           1000   0.69153454     4.9794244    
-    318000   14.672817           1000   0.69630312     4.9951323    
-    319000   14.800594           1000   0.70732059     5.0108403    
-    320000   14.982014           1000   0.71069744     5.0265482    
-    321000   15.126459           1000   0.70982909     5.0422562    
-    322000   15.264165           1000   0.70514067     5.0579642    
-    323000   15.391036           1000   0.70591206     5.0736721    
-    324000   15.518096           1000   0.70992653     5.0893801    
-    325000   15.644416           1000   0.70605327     5.1050881    
-    326000   15.772686           1000   0.70492617     5.120796     
-    327000   15.899812           1000   0.69711977     5.136504     
-    328000   16.050906           1000   0.68791974     5.152212     
-    329000   16.197987           1000   0.68350425     5.1679199    
-    330000   16.346901           1000   0.67886559     5.1836279    
-    331000   16.511885           1000   0.6838106      5.1993358    
-    332000   16.666556           1000   0.68570448     5.2150438    
-    333000   16.820557           1000   0.68347768     5.2307518    
-    334000   16.972048           1000   0.67352858     5.2464597    
-    335000   17.171176           1000   0.67154375     5.2621677    
-    336000   17.380218           1000   0.67050288     5.2778757    
-    337000   17.561848           1000   0.66093797     5.2935836    
-    338000   17.746525           1000   0.65261747     5.3092916    
-    339000   17.926411           1000   0.65084314     5.3249995    
-    340000   18.105197           1000   0.65003008     5.3407075    
-    341000   18.235972           1000   0.65397536     5.3564155    
-    342000   18.389741           1000   0.67129271     5.3721234    
-    343000   18.604032           1000   0.68934086     5.3878314    
-    344000   18.788879           1000   0.71225704     5.4035394    
-    345000   18.935273           1000   0.72645711     5.4192473    
-    346000   19.136926           1000   0.73153889     5.4349553    
-    347000   19.310095           1000   0.74047453     5.4506633    
-    348000   19.476545           1000   0.74508084     5.4663712    
-    349000   19.599138           1000   0.74030176     5.4820792    
-    350000   19.753114           1000   0.72037009     5.4977871    
-    351000   19.893497           1000   0.71009934     5.5134951    
-    352000   20.020982           1000   0.69475509     5.5292031    
-    353000   20.149857           1000   0.68883962     5.544911     
-    354000   20.278476           1000   0.68764856     5.560619     
-    355000   20.407747           1000   0.6853423      5.576327     
-    356000   20.53591            1000   0.69528948     5.5920349    
-    357000   20.668654           1000   0.70787069     5.6077429    
-    358000   20.802835           1000   0.70110924     5.6234508    
-    359000   20.950394           1000   0.69356484     5.6391588    
-    360000   21.076061           1000   0.69727901     5.6548668    
-    361000   21.224785           1000   0.69878093     5.6705747    
-    362000   21.416947           1000   0.70063124     5.6862827    
-    363000   21.632619           1000   0.68842038     5.7019907    
-    364000   21.836231           1000   0.68478573     5.7176986    
-    365000   21.963636           1000   0.68232032     5.7334066    
-    366000   22.092926           1000   0.66971225     5.7491146    
-    367000   22.219251           1000   0.67006227     5.7648225    
-    368000   22.344723           1000   0.6694355      5.7805305    
-    369000   22.470654           1000   0.66622377     5.7962384    
-    370000   22.59941            1000   0.66501888     5.8119464    
-    371000   22.732869           1000   0.66108622     5.8276544    
-    372000   22.859824           1000   0.65989005     5.8433623    
-    373000   22.989282           1000   0.65277032     5.8590703    
-    374000   23.116089           1000   0.64599939     5.8747783    
-    375000   23.243733           1000   0.64279675     5.8904862    
-    376000   23.371971           1000   0.64321129     5.9061942    
-    377000   23.505382           1000   0.65596736     5.9219022    
-    378000   23.638755           1000   0.68055295     5.9376101    
-    379000   23.770714           1000   0.71147476     5.9533181    
-    380000   23.906376           1000   0.7478441      5.969026     
-    381000   24.040685           1000   0.76216879     5.984734     
-    382000   24.173446           1000   0.78574658     6.000442     
-    383000   24.30114            1000   0.80947952     6.0161499    
-    384000   24.426872           1000   0.81514681     6.0318579    
-    385000   24.555905           1000   0.81469775     6.0475659    
-    386000   24.684891           1000   0.80579609     6.0632738    
-    387000   24.811946           1000   0.79952446     6.0789818    
-    388000   24.940028           1000   0.78668384     6.0946897    
-    389000   25.061479           1000   0.78375511     6.1103977    
-    390000   25.18315            1000   0.78124583     6.1261057    
-    391000   25.303012           1000   0.77072038     6.1418136    
-    392000   25.423275           1000   0.75748297     6.1575216    
-    393000   25.542996           1000   0.74703682     6.1732296    
-    394000   25.661826           1000   0.74135384     6.1889375    
-    395000   25.782254           1000   0.73344196     6.2046455    
-    396000   25.903156           1000   0.72305463     6.2203535    
-    397000   26.026207           1000   0.71221263     6.2360614    
-    398000   26.145498           1000   0.70602241     6.2517694    
-    399000   26.266146           1000   0.69822375     6.2674773    
-    400000   26.387762           1000   0.69567985     6.2831853    
-Loop time of 26.3878 on 4 procs for 200000 steps with 1000 atoms
-
-Performance: 30942.580 tau/day, 7579.263 timesteps/s, 7.579 Matom-step/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.6871     | 2.8172     | 3.925      |  64.8 | 10.68
-Neigh   | 0.017325   | 0.021917   | 0.026669   |   3.1 |  0.08
-Comm    | 4.7404     | 6.0917     | 7.4409     |  54.5 | 23.09
-Output  | 0.0043138  | 0.0065642  | 0.0087622  |   1.9 |  0.02
-Modify  | 13.258     | 14.716     | 16.132     |  35.6 | 55.77
-Other   |            | 2.735      |            |       | 10.36
-
-Nlocal:            250 ave         257 max         241 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-Nghost:          387.5 ave         477 max         299 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:         1233.5 ave        1523 max         917 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 4934
-Ave neighs/atom = 4.934
-Neighbor list builds = 168
-Dangerous builds = 0
-Total wall time: 0:00:40
diff --git a/examples/granregion/log.27Jun24.granregion.box.g++.1 b/examples/granregion/log.27Jun24.granregion.box.g++.1
new file mode 100644
index 0000000000..63782bb19f
--- /dev/null
+++ b/examples/granregion/log.27Jun24.granregion.box.g++.1
@@ -0,0 +1,482 @@
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
+# pouring spheres into container box
+
+units		lj
+atom_style      sphere
+boundary        f f f
+dimension	3
+comm_modify     vel yes
+
+region          box block -10 10 -10 10 -10 10 units box
+create_box      2 box
+Created orthogonal box = (-10 -10 -10) to (10 10 10)
+  1 by 1 by 1 MPI processor grid
+
+pair_style	hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
+pair_coeff	* * gran/hooke
+
+region          container block -6 6 -6 6 -6 6 units box
+fix		container all wall/gran/region hooke/history 		4000.0 NULL 100.0 NULL 0.5 1 region container
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             2 all nve/sphere
+fix		3 all gravity 1.0 vector 0 0 -1
+
+region          slab block -2 2 -2 2 -2 2 units box
+fix             ins all pour 100 2 4767548 vol 0.4 10 	        diam one 1.0 region slab ignore
+
+timestep	0.005
+
+compute         1 all temp
+compute_modify  1 dynamic/dof yes
+
+compute         2 all temp/sphere
+compute_modify  2 dynamic/dof yes
+
+thermo		100
+thermo_style	custom step atoms temp c_1 c_2 press
+thermo_modify   lost ignore
+compute_modify  thermo_temp dynamic/dof yes
+
+#dump		2 all image 100 image.*.jpg type type #		zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03
+#dump_modify	2 pad 5
+
+run	        5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 48 every 566 steps, 100 by step 1133
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.3
+  ghost atom cutoff = 1.3
+  binsize = 0.65, bins = 31 31 31
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair gran/hooke, perpetual
+      attributes: half, newton on, size
+      pair build: half/size/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+         0           0   0              0              0              0            
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+       100          30   0.803783       0.803783       0.39507978     0.0029137134 
+       200          30   1.1967995      1.1967995      0.5882574      0.0043383984 
+       300          30   1.2814686      1.2814686      0.62987441     0.0046453238 
+       400          30   0.82331082     0.82331082     0.41173176     0.0029845017 
+       500          30   0.7708462      0.7708462      0.38777784     0.0043831147 
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+       600          64   0.51564897     0.51564897     0.26631577     0.0040059368 
+       700          64   0.57239348     0.57239348     0.29566901     0.0045075987 
+       800          64   0.61837087     0.61837087     0.32195387     0.0048123564 
+       900          64   0.53061888     0.53061888     0.28564763     0.0055906552 
+      1000          64   0.496299       0.496299       0.26801572     0.0061169128 
+      1100          64   0.46068308     0.46068308     0.24699057     0.0055717699 
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      1200          99   0.39206225     0.39206225     0.21356546     0.0066294211 
+      1300          99   0.38624966     0.38624966     0.21345854     0.0049051051 
+      1400          99   0.35615284     0.35615284     0.19785725     0.0046170772 
+      1500          99   0.31486693     0.31486693     0.17429055     0.0064903432 
+      1600          99   0.26369001     0.26369001     0.15095266     0.0045226847 
+      1700         100   0.1925923      0.1925923      0.11308104     0.007362313  
+      1800         100   0.13724978     0.13724978     0.083276845    0.0058136373 
+      1900         100   0.077212636    0.077212636    0.053159386    0.0016509598 
+      2000         100   0.065294031    0.065294031    0.04372752     0.0020346467 
+      2100         100   0.057431398    0.057431398    0.037977068    0.0012681098 
+      2200         100   0.059093045    0.059093045    0.037435193    0.00096610799
+      2300         100   0.03422338     0.03422338     0.025491304    0.00069886052
+      2400         100   0.020558284    0.020558284    0.016163009    0.0017260663 
+      2500         100   0.015339709    0.015339709    0.012329236    0.00041308031
+      2600         100   0.012891354    0.012891354    0.009766054    0.00030356722
+      2700         100   0.0092634449   0.0092634449   0.0073580108   0.00077723051
+      2800         100   0.0073925841   0.0073925841   0.0059932218   0.00016466767
+      2900         100   0.0081228267   0.0081228267   0.006281761    0.00013828388
+      3000         100   0.0041833223   0.0041833223   0.0035147096   0.00013160599
+      3100         100   0.0035930775   0.0035930775   0.0030039922   0.00060639771
+      3200         100   0.0030824465   0.0030824465   0.0026541293   0.00047391014
+      3300         100   0.0035087522   0.0035087522   0.0027664508   0.00014080317
+      3400         100   0.0018537868   0.0018537868   0.0017099705   6.3326674e-05
+      3500         100   0.0015371228   0.0015371228   0.0014155433   0.00021612522
+      3600         100   0.001708556    0.001708556    0.0014369892   8.1034202e-05
+      3700         100   0.00095948652  0.00095948652  0.0009788528   3.4694023e-05
+      3800         100   0.00091875668  0.00091875668  0.00086805146  3.9373686e-05
+      3900         100   0.001557068    0.001557068    0.001159526    2.5178607e-05
+      4000         100   0.00062012451  0.00062012451  0.00066806922  5.6680551e-06
+      4100         100   0.00060940771  0.00060940771  0.00065614741  1.0137901e-05
+      4200         100   0.00059538437  0.00059538437  0.00064501521  7.3679744e-06
+      4300         100   0.00052946048  0.00052946048  0.00059353641  5.9225081e-06
+      4400         100   0.00051202281  0.00051202281  0.00057524772  3.6198435e-05
+      4500         100   0.00049986632  0.00049986632  0.00055754521  2.2275519e-05
+      4600         100   0.00048187334  0.00048187334  0.00053988815  2.2015243e-05
+      4700         100   0.00045261491  0.00045261491  0.00050298355  8.9681339e-05
+      4800         100   0.00034965427  0.00034965427  0.0004278781   1.0983535e-05
+      4900         100   0.00033555621  0.00033555621  0.00041435167  2.9266598e-05
+      5000         100   0.00031387148  0.00031387148  0.00039605781  2.5628425e-05
+Loop time of 0.0497806 on 1 procs for 5000 steps with 100 atoms
+
+Performance: 43390431.056 tau/day, 100440.813 timesteps/s, 10.044 Matom-step/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0052991  | 0.0052991  | 0.0052991  |   0.0 | 10.64
+Neigh   | 0.008529   | 0.008529   | 0.008529   |   0.0 | 17.13
+Comm    | 0.00050137 | 0.00050137 | 0.00050137 |   0.0 |  1.01
+Output  | 0.00028923 | 0.00028923 | 0.00028923 |   0.0 |  0.58
+Modify  | 0.033612   | 0.033612   | 0.033612   |   0.0 | 67.52
+Other   |            | 0.00155    |            |       |  3.11
+
+Nlocal:            100 ave         100 max         100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            164 ave         164 max         164 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 164
+Ave neighs/atom = 1.64
+Neighbor list builds = 281
+Dangerous builds = 0
+
+region          container delete
+variable        theta equal (step-5000)*(4.0*PI/5000)
+region          container block -6 6 -6 6 -6 6 units box                 rotate v_theta 0 0 0 0 0 1
+run	        5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Region properties for region container changed between runs, resetting its motion (../fix_wall_gran_region.cpp:96)
+Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+      5000         100   0.00031387148  0.00031387148  0.00039605781  2.6174978e-05
+      5100         100   0.54537023     0.54537023     0.30042175     0.0087427352 
+      5200         100   0.57210852     0.57210852     0.3192468      0.0098134067 
+      5300         100   0.7168108      0.7168108      0.38577893     0.011004584  
+      5400         100   0.78895524     0.78895524     0.41889428     0.013555713  
+      5500         100   0.87797874     0.87797874     0.45689223     0.01565356   
+      5600         100   0.95424379     0.95424379     0.48830429     0.014707858  
+      5700         100   1.0046012      1.0046012      0.51054927     0.01469179   
+      5800         100   1.0371453      1.0371453      0.5262568      0.015576788  
+      5900         100   1.0545743      1.0545743      0.5361173      0.01589889   
+      6000         100   1.0932949      1.0932949      0.55402214     0.017484573  
+      6100         100   1.1148364      1.1148364      0.56241126     0.01721788   
+      6200         100   1.1315267      1.1315267      0.57050887     0.017961246  
+      6300         100   1.1506124      1.1506124      0.58009471     0.017159062  
+      6400         100   1.1663328      1.1663328      0.5876586      0.017935311  
+      6500         100   1.1821086      1.1821086      0.59595161     0.018005315  
+      6600         100   1.2039397      1.2039397      0.60567524     0.021604662  
+      6700         100   1.2269912      1.2269912      0.61770225     0.018907995  
+      6800         100   1.2447035      1.2447035      0.6257652      0.020537656  
+      6900         100   1.2625323      1.2625323      0.63486698     0.020106131  
+      7000         100   1.2617127      1.2617127      0.63318163     0.019670429  
+      7100         100   1.260715       1.260715       0.63311254     0.01981063   
+      7200         100   1.2790404      1.2790404      0.64079        0.02021891   
+      7300         100   1.2760228      1.2760228      0.6395331      0.021749943  
+      7400         100   1.2799657      1.2799657      0.64139079     0.020472918  
+      7500         100   1.2846472      1.2846472      0.64343078     0.02061003   
+      7600         100   1.2883963      1.2883963      0.64491863     0.020748893  
+      7700         100   1.2926891      1.2926891      0.6468454      0.02059959   
+      7800         100   1.3033563      1.3033563      0.65126208     0.021822102  
+      7900         100   1.3025795      1.3025795      0.65069464     0.021213858  
+      8000         100   1.3052548      1.3052548      0.65209881     0.021398728  
+      8100         100   1.3069801      1.3069801      0.6530457      0.021245966  
+      8200         100   1.3092011      1.3092011      0.65438349     0.02122166   
+      8300         100   1.3101277      1.3101277      0.65518546     0.021329292  
+      8400         100   1.3117013      1.3117013      0.65550345     0.021460379  
+      8500         100   1.3144455      1.3144455      0.65685825     0.021604641  
+      8600         100   1.3164134      1.3164134      0.65789495     0.021563159  
+      8700         100   1.3186879      1.3186879      0.6591421      0.021754259  
+      8800         100   1.3216911      1.3216911      0.66041154     0.022161545  
+      8900         100   1.3207611      1.3207611      0.65988391     0.021812278  
+      9000         100   1.3213163      1.3213163      0.66021107     0.021890934  
+      9100         100   1.3224957      1.3224957      0.66088572     0.021825725  
+      9200         100   1.3240758      1.3240758      0.66183609     0.021785081  
+      9300         100   1.3254189      1.3254189      0.66280087     0.021665121  
+      9400         100   1.3325923      1.3325923      0.66627599     0.021935299  
+      9500         100   1.3403779      1.3403779      0.66969078     0.022258389  
+      9600         100   1.3360821      1.3360821      0.66729084     0.022125375  
+      9700         100   1.3364048      1.3364048      0.66733374     0.022084635  
+      9800         100   1.3348391      1.3348391      0.66653654     0.021957941  
+      9900         100   1.3340902      1.3340902      0.66619851     0.022132442  
+     10000         100   1.3341233      1.3341233      0.66625291     0.02242346   
+Loop time of 0.170031 on 1 procs for 5000 steps with 100 atoms
+
+Performance: 12703591.746 tau/day, 29406.462 timesteps/s, 2.941 Matom-step/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.02428    | 0.02428    | 0.02428    |   0.0 | 14.28
+Neigh   | 0.02016    | 0.02016    | 0.02016    |   0.0 | 11.86
+Comm    | 0.00063308 | 0.00063308 | 0.00063308 |   0.0 |  0.37
+Output  | 0.00026926 | 0.00026926 | 0.00026926 |   0.0 |  0.16
+Modify  | 0.12295    | 0.12295    | 0.12295    |   0.0 | 72.31
+Other   |            | 0.001744   |            |       |  1.03
+
+Nlocal:            100 ave         100 max         100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            186 ave         186 max         186 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 186
+Ave neighs/atom = 1.86
+Neighbor list builds = 626
+Dangerous builds = 0
+
+region          container delete
+region          container block -6 6 -6 6 -6 6 units box
+run             5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+     10000         100   1.3341233      1.3341233      0.66625291     0.022389629  
+     10100         100   0.29934208     0.29934208     0.17559716     0.0080511663 
+     10200         100   0.15937333     0.15937333     0.10361049     0.0052770441 
+     10300         100   0.083457844    0.083457844    0.067443759    0.0019700613 
+     10400         100   0.065692832    0.065692832    0.055653291    0.0018339668 
+     10500         100   0.052804438    0.052804438    0.045281034    0.0016027455 
+     10600         100   0.04328663     0.04328663     0.037333736    0.0010520803 
+     10700         100   0.034758594    0.034758594    0.030913039    0.00098209982
+     10800         100   0.031059386    0.031059386    0.027743119    0.00043771073
+     10900         100   0.025257043    0.025257043    0.023417455    0.00057319686
+     11000         100   0.020661736    0.020661736    0.019736355    0.00027957807
+     11100         100   0.017347891    0.017347891    0.017523904    0.00033806442
+     11200         100   0.013838843    0.013838843    0.013891648    0.0004814668 
+     11300         100   0.010848849    0.010848849    0.011429994    0.00017218727
+     11400         100   0.0087243303   0.0087243303   0.0089442702   0.00075858277
+     11500         100   0.0073404505   0.0073404505   0.0074359014   0.00016419055
+     11600         100   0.005593778    0.005593778    0.0059169171   0.00067508582
+     11700         100   0.0051164194   0.0051164194   0.0053270943   8.4490639e-05
+     11800         100   0.00441161     0.00441161     0.0046984183   8.1750645e-05
+     11900         100   0.0040823871   0.0040823871   0.0044273607   0.00057274663
+     12000         100   0.0036457853   0.0036457853   0.0041171254   6.4466313e-05
+     12100         100   0.0034927566   0.0034927566   0.0039732335   0.00010435211
+     12200         100   0.0034030997   0.0034030997   0.0038913895   7.5846038e-05
+     12300         100   0.0032970662   0.0032970662   0.0036879396   8.4270392e-05
+     12400         100   0.0031107627   0.0031107627   0.0034222463   0.00010403492
+     12500         100   0.0029402407   0.0029402407   0.0033029532   3.6385479e-05
+     12600         100   0.0027926657   0.0027926657   0.0031897566   4.143403e-05 
+     12700         100   0.0026584426   0.0026584426   0.0030863436   0.00017608636
+     12800         100   0.0020593472   0.0020593472   0.0024174548   2.5484422e-05
+     12900         100   0.0019445876   0.0019445876   0.0023331214   1.3291393e-05
+     13000         100   0.0019356798   0.0019356798   0.0023208275   3.7775631e-05
+     13100         100   0.001917674    0.001917674    0.0023067328   2.3731216e-05
+     13200         100   0.0018402122   0.0018402122   0.0022290175   2.3227838e-05
+     13300         100   0.0017947406   0.0017947406   0.0021839926   5.68555e-05  
+     13400         100   0.0016930751   0.0016930751   0.0020981569   3.762312e-05 
+     13500         100   0.0016591044   0.0016591044   0.0020636607   2.0531417e-05
+     13600         100   0.0015170608   0.0015170608   0.0019236349   2.87871e-05  
+     13700         100   0.0014040099   0.0014040099   0.0017412115   3.7091497e-05
+     13800         100   0.0013892837   0.0013892837   0.0017134626   1.7192386e-05
+     13900         100   0.0013189709   0.0013189709   0.0016364794   0.00022920131
+     14000         100   0.0012610766   0.0012610766   0.0015926858   1.5605822e-05
+     14100         100   0.0010746324   0.0010746324   0.0014018754   1.8598362e-05
+     14200         100   0.0010259837   0.0010259837   0.0013546872   1.7918726e-05
+     14300         100   0.0008919653   0.0008919653   0.0011534101   0.00015490093
+     14400         100   0.00087001531  0.00087001531  0.0011016258   1.0766439e-05
+     14500         100   0.00083846397  0.00083846397  0.0010767041   1.0375992e-05
+     14600         100   0.0008155908   0.0008155908   0.00105642     1.2582086e-05
+     14700         100   0.00080868405  0.00080868405  0.00104978     7.027334e-05 
+     14800         100   0.00073613153  0.00073613153  0.00098179118  3.236684e-05 
+     14900         100   0.00071371931  0.00071371931  0.00095309072  8.6245124e-06
+     15000         100   0.00070031746  0.00070031746  0.0009423403   2.4693888e-05
+Loop time of 0.0531531 on 1 procs for 5000 steps with 100 atoms
+
+Performance: 40637346.357 tau/day, 94067.931 timesteps/s, 9.407 Matom-step/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0049693  | 0.0049693  | 0.0049693  |   0.0 |  9.35
+Neigh   | 0.0033529  | 0.0033529  | 0.0033529  |   0.0 |  6.31
+Comm    | 0.00045859 | 0.00045859 | 0.00045859 |   0.0 |  0.86
+Output  | 0.00031163 | 0.00031163 | 0.00031163 |   0.0 |  0.59
+Modify  | 0.042417   | 0.042417   | 0.042417   |   0.0 | 79.80
+Other   |            | 0.001644   |            |       |  3.09
+
+Nlocal:            100 ave         100 max         100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            157 ave         157 max         157 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 157
+Ave neighs/atom = 1.57
+Neighbor list builds = 101
+Dangerous builds = 0
+
+region          container delete
+variable        theta equal (step-15000)*(4.0*PI/5000)
+region          container block -6 6 -6 6 -6 6 units box                 rotate v_theta 0 0 0 1 1 1
+run	        5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+     15000         100   0.00070031746  0.00070031746  0.0009423403   2.4820402e-05
+     15100         100   1.0378931      1.0378931      0.67940294     0.014665698  
+     15200         100   1.0517533      1.0517533      0.69115597     0.01309217   
+     15300         100   1.1062671      1.1062671      0.73515555     0.015692859  
+     15400         100   1.385963       1.385963       0.89710836     0.022187064  
+     15500         100   1.5008849      1.5008849      0.94689573     0.030001316  
+     15600         100   1.6919387      1.6919387      1.0471028      0.026806301  
+     15700         100   1.8311512      1.8311512      1.1071134      0.024492529  
+     15800         100   1.8517819      1.8517819      1.1216762      0.028629961  
+     15900         100   1.8895616      1.8895616      1.1177621      0.028934483  
+     16000         100   2.0691195      2.0691195      1.1848851      0.032794489  
+     16100         100   2.2520282      2.2520282      1.26292        0.030167679  
+     16200         100   2.2879859      2.2879859      1.2866695      0.02974115   
+     16300         100   2.3679798      2.3679798      1.3150501      0.032771704  
+     16400         100   2.3846251      2.3846251      1.3122933      0.029948284  
+     16500         100   2.528765       2.528765       1.3886857      0.032511301  
+     16600         100   2.5465734      2.5465734      1.4009546      0.033614459  
+     16700         100   2.6883939      2.6883939      1.457327       0.039494183  
+     16800         100   2.8655546      2.8655546      1.5468292      0.036099395  
+     16900         100   2.8919695      2.8919695      1.5768619      0.037384016  
+     17000         100   3.0433407      3.0433407      1.6445056      0.037344364  
+     17100         100   3.2283804      3.2283804      1.7335616      0.041395151  
+     17200         100   3.3098823      3.3098823      1.7794605      0.04616548   
+     17300         100   3.3890828      3.3890828      1.8289994      0.050512368  
+     17400         100   3.278912       3.278912       1.7770308      0.04270684   
+     17500         100   3.3373113      3.3373113      1.7927421      0.056764855  
+     17600         100   3.3264731      3.3264731      1.8066541      0.045863538  
+     17700         100   3.0707481      3.0707481      1.6881602      0.047285321  
+     17800         100   3.0911023      3.0911023      1.7142589      0.040005715  
+     17900         100   3.1368         3.1368         1.7314207      0.043475979  
+     18000         100   3.1705064      3.1705064      1.7503598      0.042272578  
+     18100         100   3.2348301      3.2348301      1.7599183      0.042974559  
+     18200         100   3.4676237      3.4676237      1.8675014      0.051937094  
+     18300         100   3.460493       3.460493       1.8710624      0.04615202   
+     18400         100   3.4132328      3.4132328      1.8379148      0.048316249  
+     18500         100   3.6046         3.6046         1.936101       0.046093227  
+     18600         100   3.6898847      3.6898847      1.985425       0.048623681  
+     18700         100   3.8073645      3.8073645      2.0517694      0.051139644  
+     18800         100   3.9453683      3.9453683      2.121645       0.053091211  
+     18900         100   3.891796       3.891796       2.1038949      0.047975378  
+     19000         100   3.9805517      3.9805517      2.143216       0.052740909  
+     19100         100   3.8032187      3.8032187      2.0535533      0.060896481  
+     19200         100   3.8956813      3.8956813      2.1023053      0.055995941  
+     19300         100   3.8441465      3.8441465      2.0783298      0.055586425  
+     19400         100   3.6983054      3.6983054      1.9993476      0.051487825  
+     19500         100   3.9082901      3.9082901      2.110386       0.055361137  
+     19600         100   3.8183806      3.8183806      2.0521248      0.054637936  
+     19700         100   3.9479599      3.9479599      2.123487       0.05654763   
+     19800         100   3.7900356      3.7900356      2.0309629      0.055030689  
+     19900         100   3.8526352      3.8526352      2.079537       0.052237722  
+     20000         100   3.7004965      3.7004965      2.0054313      0.052260073  
+Loop time of 0.141466 on 1 procs for 5000 steps with 100 atoms
+
+Performance: 15268708.811 tau/day, 35344.233 timesteps/s, 3.534 Matom-step/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0092801  | 0.0092801  | 0.0092801  |   0.0 |  6.56
+Neigh   | 0.030749   | 0.030749   | 0.030749   |   0.0 | 21.74
+Comm    | 0.00076276 | 0.00076276 | 0.00076276 |   0.0 |  0.54
+Output  | 0.00026657 | 0.00026657 | 0.00026657 |   0.0 |  0.19
+Modify  | 0.098434   | 0.098434   | 0.098434   |   0.0 | 69.58
+Other   |            | 0.001973   |            |       |  1.39
+
+Nlocal:            100 ave         100 max         100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            144 ave         144 max         144 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 144
+Ave neighs/atom = 1.44
+Neighbor list builds = 906
+Dangerous builds = 0
+
+region          container delete
+region          container block -6 6 -6 6 -6 6 units box
+run             5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+     20000         100   3.7004965      3.7004965      2.0054313      0.051978523  
+     20100         100   1.0456682      1.0456682      0.65203589     0.01426764   
+     20200         100   0.92132571     0.92132571     0.56692143     0.016160496  
+     20300         100   0.9080139      0.9080139      0.54653258     0.011333456  
+     20400         100   0.95504442     0.95504442     0.56626124     0.011989567  
+     20500         100   0.85373295     0.85373295     0.5162143      0.011906206  
+     20600         100   1.0224737      1.0224737      0.59801919     0.012676175  
+     20700         100   0.98041767     0.98041767     0.57722359     0.015534239  
+     20800         100   0.94580127     0.94580127     0.54452681     0.014648617  
+     20900         100   0.92685337     0.92685337     0.52998999     0.012221026  
+     21000         100   0.67355263     0.67355263     0.38349088     0.0096954349 
+     21100         100   0.30344447     0.30344447     0.20123228     0.0065577613 
+     21200         100   0.16818819     0.16818819     0.12097279     0.0042401405 
+     21300         100   0.10742131     0.10742131     0.082910182    0.0032814832 
+     21400         100   0.096764554    0.096764554    0.071534839    0.0029435039 
+     21500         100   0.046970465    0.046970465    0.04129138     0.0017468115 
+     21600         100   0.032766377    0.032766377    0.026265793    0.0016491276 
+     21700         100   0.022152668    0.022152668    0.019394268    0.00050552315
+     21800         100   0.020778       0.020778       0.017776111    0.00098557239
+     21900         100   0.020778283    0.020778283    0.017641295    0.00074778783
+     22000         100   0.01698488     0.01698488     0.01429695     0.0005628648 
+     22100         100   0.01418614     0.01418614     0.012102299    0.00051794337
+     22200         100   0.013346276    0.013346276    0.011394805    0.00032236098
+     22300         100   0.0079928433   0.0079928433   0.0077723623   0.00022112873
+     22400         100   0.0076254375   0.0076254375   0.0073027877   0.00031949798
+     22500         100   0.0069692597   0.0069692597   0.0069664447   0.00021312177
+     22600         100   0.006390305    0.006390305    0.0064208682   0.00041289648
+     22700         100   0.0056975941   0.0056975941   0.0057521988   0.00030399038
+     22800         100   0.0044357329   0.0044357329   0.0045549598   0.00017846882
+     22900         100   0.0036644546   0.0036644546   0.0038064043   0.00023078463
+     23000         100   0.002829538    0.002829538    0.0032135364   0.00022739562
+     23100         100   0.0027443908   0.0027443908   0.0030949164   0.00020554818
+     23200         100   0.0026840272   0.0026840272   0.00304758     0.00016936931
+     23300         100   0.0024070816   0.0024070816   0.0027285777   0.00016201789
+     23400         100   0.0021175586   0.0021175586   0.0023871632   0.00029731473
+     23500         100   0.0020591834   0.0020591834   0.0022740401   0.00015989214
+     23600         100   0.0020569788   0.0020569788   0.0022646534   0.00015753267
+     23700         100   0.0019823585   0.0019823585   0.0021969033   0.00015346211
+     23800         100   0.0021461846   0.0021461846   0.0022696006   0.00025075823
+     23900         100   0.001964677    0.001964677    0.0021583248   0.00014863082
+     24000         100   0.0019474488   0.0019474488   0.0021316684   0.00013004574
+     24100         100   0.0024970295   0.0024970295   0.0023832844   9.8929573e-05
+     24200         100   0.0017561148   0.0017561148   0.0019839926   7.1132622e-05
+     24300         100   0.0016986298   0.0016986298   0.001930582    7.1465912e-05
+     24400         100   0.001571577    0.001571577    0.0018168131   0.00015652173
+     24500         100   0.0015605078   0.0015605078   0.001789223    6.9843415e-05
+     24600         100   0.0018490208   0.0018490208   0.0019049916   5.2092258e-05
+     24700         100   0.0014134222   0.0014134222   0.0016814396   4.4173713e-05
+     24800         100   0.0013062268   0.0013062268   0.001520288    3.6497646e-05
+     24900         100   0.0012718438   0.0012718438   0.0014563564   3.8597512e-05
+     25000         100   0.0012686432   0.0012686432   0.0014211643   4.791856e-05 
+Loop time of 0.0562653 on 1 procs for 5000 steps with 100 atoms
+
+Performance: 38389540.983 tau/day, 88864.678 timesteps/s, 8.886 Matom-step/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0068337  | 0.0068337  | 0.0068337  |   0.0 | 12.15
+Neigh   | 0.0087607  | 0.0087607  | 0.0087607  |   0.0 | 15.57
+Comm    | 0.00052045 | 0.00052045 | 0.00052045 |   0.0 |  0.92
+Output  | 0.00029698 | 0.00029698 | 0.00029698 |   0.0 |  0.53
+Modify  | 0.038112   | 0.038112   | 0.038112   |   0.0 | 67.74
+Other   |            | 0.001742   |            |       |  3.10
+
+Nlocal:            100 ave         100 max         100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            150 ave         150 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 150
+Ave neighs/atom = 1.5
+Neighbor list builds = 267
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/granregion/log.27Jun24.granregion.box.g++.4 b/examples/granregion/log.27Jun24.granregion.box.g++.4
new file mode 100644
index 0000000000..819ce04248
--- /dev/null
+++ b/examples/granregion/log.27Jun24.granregion.box.g++.4
@@ -0,0 +1,482 @@
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
+# pouring spheres into container box
+
+units		lj
+atom_style      sphere
+boundary        f f f
+dimension	3
+comm_modify     vel yes
+
+region          box block -10 10 -10 10 -10 10 units box
+create_box      2 box
+Created orthogonal box = (-10 -10 -10) to (10 10 10)
+  1 by 2 by 2 MPI processor grid
+
+pair_style	hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
+pair_coeff	* * gran/hooke
+
+region          container block -6 6 -6 6 -6 6 units box
+fix		container all wall/gran/region hooke/history 		4000.0 NULL 100.0 NULL 0.5 1 region container
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             2 all nve/sphere
+fix		3 all gravity 1.0 vector 0 0 -1
+
+region          slab block -2 2 -2 2 -2 2 units box
+fix             ins all pour 100 2 4767548 vol 0.4 10 	        diam one 1.0 region slab ignore
+
+timestep	0.005
+
+compute         1 all temp
+compute_modify  1 dynamic/dof yes
+
+compute         2 all temp/sphere
+compute_modify  2 dynamic/dof yes
+
+thermo		100
+thermo_style	custom step atoms temp c_1 c_2 press
+thermo_modify   lost ignore
+compute_modify  thermo_temp dynamic/dof yes
+
+#dump		2 all image 100 image.*.jpg type type #		zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03
+#dump_modify	2 pad 5
+
+run	        5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 48 every 566 steps, 100 by step 1133
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.3
+  ghost atom cutoff = 1.3
+  binsize = 0.65, bins = 31 31 31
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair gran/hooke, perpetual
+      attributes: half, newton on, size
+      pair build: half/size/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 0.4843 | 0.4843 | 0.4843 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+         0           0   0              0              0              0            
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+       100          30   0.803783       0.803783       0.39507978     0.0029137134 
+       200          30   1.1967995      1.1967995      0.5882574      0.0043383984 
+       300          30   1.2814686      1.2814686      0.62987441     0.0046453238 
+       400          30   0.82331082     0.82331082     0.41173176     0.0029845017 
+       500          30   0.7708462      0.7708462      0.38777784     0.0043831147 
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+       600          64   0.51564897     0.51564897     0.26631577     0.0040059368 
+       700          64   0.57239348     0.57239348     0.29566901     0.0045075987 
+       800          64   0.61837087     0.61837087     0.32195387     0.0048123564 
+       900          64   0.53061888     0.53061888     0.28564763     0.0055906552 
+      1000          64   0.496299       0.496299       0.26801572     0.0061169128 
+      1100          64   0.46068308     0.46068308     0.24699057     0.0055717699 
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      1200          99   0.39206225     0.39206225     0.21356546     0.0066294211 
+      1300          99   0.38624966     0.38624966     0.21345854     0.0049051051 
+      1400          99   0.35615284     0.35615284     0.19785725     0.0046170774 
+      1500          99   0.31486691     0.31486691     0.17429054     0.0064903404 
+      1600          99   0.26369        0.26369        0.15095263     0.0045226821 
+      1700         100   0.19259352     0.19259352     0.11308184     0.0073603886 
+      1800         100   0.1372448      0.1372448      0.083273652    0.0058163062 
+      1900         100   0.077253038    0.077253038    0.053166156    0.0017440856 
+      2000         100   0.065472093    0.065472093    0.04375349     0.0018416047 
+      2100         100   0.057213469    0.057213469    0.037773954    0.001226231  
+      2200         100   0.058857437    0.058857437    0.0372655      0.00090812381
+      2300         100   0.035066108    0.035066108    0.025934054    0.00072114554
+      2400         100   0.021272125    0.021272125    0.016635107    0.0018506654 
+      2500         100   0.015530432    0.015530432    0.012533546    0.0013883971 
+      2600         100   0.012603946    0.012603946    0.0096981459   0.00038648118
+      2700         100   0.0097347475   0.0097347475   0.0076016624   0.00057313888
+      2800         100   0.0067081771   0.0067081771   0.0056944431   0.00085080075
+      2900         100   0.0089177981   0.0089177981   0.0065036822   0.00028986539
+      3000         100   0.0057840287   0.0057840287   0.0044989265   0.00016111737
+      3100         100   0.0038909621   0.0038909621   0.0031511938   0.0001708892 
+      3200         100   0.0029043214   0.0029043214   0.0025807767   9.2473673e-05
+      3300         100   0.0022769336   0.0022769336   0.0021487157   0.00022312666
+      3400         100   0.0015571397   0.0015571397   0.0016669068   0.0003381372 
+      3500         100   0.0015978184   0.0015978184   0.001707772    4.9930818e-05
+      3600         100   0.0023358916   0.0023358916   0.0020709426   9.7687609e-05
+      3700         100   0.0011186736   0.0011186736   0.0012146914   9.3338234e-05
+      3800         100   0.0011657036   0.0011657036   0.0012313764   3.1931251e-05
+      3900         100   0.0014998387   0.0014998387   0.0014015491   2.4226798e-05
+      4000         100   0.0010858335   0.0010858335   0.0010623286   1.6359241e-05
+      4100         100   0.0010464314   0.0010464314   0.0010123557   1.2949588e-05
+      4200         100   0.0010022428   0.0010022428   0.00097338971  1.2402332e-05
+      4300         100   0.00080622372  0.00080622372  0.00084329652  0.00033857037
+      4400         100   0.00073613921  0.00073613921  0.00078373608  1.0103949e-05
+      4500         100   0.00071402196  0.00071402196  0.00076658004  8.8360218e-06
+      4600         100   0.00064851765  0.00064851765  0.00071533461  1.0736438e-05
+      4700         100   0.00061146699  0.00061146699  0.00068274687  4.1341755e-06
+      4800         100   0.00059511472  0.00059511472  0.0006625527   7.3645447e-06
+      4900         100   0.00057700347  0.00057700347  0.0006468562   1.5411897e-05
+      5000         100   0.00056205001  0.00056205001  0.00063592505  7.8813845e-06
+Loop time of 0.0666388 on 4 procs for 5000 steps with 100 atoms
+
+Performance: 32413524.665 tau/day, 75031.307 timesteps/s, 7.503 Matom-step/s
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.001133   | 0.0024206  | 0.0039594  |   2.6 |  3.63
+Neigh   | 0.0040192  | 0.0046633  | 0.0052296  |   0.8 |  7.00
+Comm    | 0.015155   | 0.021785   | 0.029291   |   4.1 | 32.69
+Output  | 0.0012323  | 0.0014638  | 0.0016021  |   0.4 |  2.20
+Modify  | 0.0026785  | 0.011483   | 0.021199   |   8.2 | 17.23
+Other   |            | 0.02482    |            |       | 37.25
+
+Nlocal:             25 ave          53 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Nghost:              4 ave           8 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:           40.5 ave          92 max           0 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+
+Total # of neighbors = 162
+Ave neighs/atom = 1.62
+Neighbor list builds = 288
+Dangerous builds = 0
+
+region          container delete
+variable        theta equal (step-5000)*(4.0*PI/5000)
+region          container block -6 6 -6 6 -6 6 units box                 rotate v_theta 0 0 0 0 0 1
+run	        5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Region properties for region container changed between runs, resetting its motion (../fix_wall_gran_region.cpp:96)
+Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+      5000         100   0.00056205001  0.00056205001  0.00063592505  7.871665e-06 
+      5100         100   0.59585977     0.59585977     0.32464933     0.0141718    
+      5200         100   0.67306764     0.67306764     0.35872096     0.013373672  
+      5300         100   0.76065187     0.76065187     0.39925025     0.011460301  
+      5400         100   0.87984446     0.87984446     0.45261417     0.013937042  
+      5500         100   0.95548319     0.95548319     0.48706892     0.013601658  
+      5600         100   0.9993278      0.9993278      0.50830306     0.015663766  
+      5700         100   1.0449415      1.0449415      0.52967249     0.016797841  
+      5800         100   1.0767598      1.0767598      0.54508699     0.016128855  
+      5900         100   1.118688       1.118688       0.56530849     0.016830117  
+      6000         100   1.1535698      1.1535698      0.58290663     0.01715335   
+      6100         100   1.1753828      1.1753828      0.59419088     0.019273207  
+      6200         100   1.1994171      1.1994171      0.60433264     0.018391566  
+      6300         100   1.2244707      1.2244707      0.61626199     0.018842556  
+      6400         100   1.2507994      1.2507994      0.62829386     0.019538413  
+      6500         100   1.2684644      1.2684644      0.63747702     0.020794729  
+      6600         100   1.2704726      1.2704726      0.63929889     0.020253985  
+      6700         100   1.2737302      1.2737302      0.63970688     0.020858602  
+      6800         100   1.287922       1.287922       0.64460894     0.021589773  
+      6900         100   1.3028782      1.3028782      0.65197802     0.02135295   
+      7000         100   1.306633       1.306633       0.65371741     0.021291182  
+      7100         100   1.3161393      1.3161393      0.65785404     0.022554896  
+      7200         100   1.3228158      1.3228158      0.6609031      0.021811977  
+      7300         100   1.3245632      1.3245632      0.66161966     0.02206776   
+      7400         100   1.3266822      1.3266822      0.662738       0.022070761  
+      7500         100   1.3265138      1.3265138      0.6624472      0.021944768  
+      7600         100   1.3286802      1.3286802      0.66338775     0.0219393    
+      7700         100   1.332829       1.332829       0.66547051     0.022142398  
+      7800         100   1.3323535      1.3323535      0.66534513     0.022787777  
+      7900         100   1.3372424      1.3372424      0.66777556     0.02192759   
+      8000         100   1.3396201      1.3396201      0.66910123     0.022439596  
+      8100         100   1.3422271      1.3422271      0.67060566     0.023784952  
+      8200         100   1.3468062      1.3468062      0.6728991      0.02243345   
+      8300         100   1.3439408      1.3439408      0.6717529      0.022312339  
+      8400         100   1.3484134      1.3484134      0.67346027     0.022770922  
+      8500         100   1.3490032      1.3490032      0.67378177     0.022427863  
+      8600         100   1.349789       1.349789       0.67398897     0.022494049  
+      8700         100   1.3513512      1.3513512      0.67475613     0.022413559  
+      8800         100   1.3535168      1.3535168      0.67589784     0.022356566  
+      8900         100   1.3505765      1.3505765      0.67442168     0.022240615  
+      9000         100   1.3499918      1.3499918      0.67419831     0.02226049   
+      9100         100   1.3518103      1.3518103      0.67489482     0.022399038  
+      9200         100   1.3526275      1.3526275      0.67529852     0.022395079  
+      9300         100   1.353741       1.353741       0.67585205     0.022471008  
+      9400         100   1.3538758      1.3538758      0.67589523     0.022461734  
+      9500         100   1.3537199      1.3537199      0.67586527     0.022370169  
+      9600         100   1.3539788      1.3539788      0.67602899     0.022400771  
+      9700         100   1.3544874      1.3544874      0.67619552     0.022648464  
+      9800         100   1.3555422      1.3555422      0.67666186     0.022367319  
+      9900         100   1.3560106      1.3560106      0.6768751      0.02236585   
+     10000         100   1.3563578      1.3563578      0.6770434      0.022359307  
+Loop time of 0.117825 on 4 procs for 5000 steps with 100 atoms
+
+Performance: 18332213.198 tau/day, 42435.679 timesteps/s, 4.244 Matom-step/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.00088578 | 0.0090104  | 0.017735   |   8.5 |  7.65
+Neigh   | 0.0078603  | 0.0087927  | 0.0097327  |   1.0 |  7.46
+Comm    | 0.006411   | 0.013582   | 0.022547   |   6.1 | 11.53
+Output  | 0.0011273  | 0.0015902  | 0.0019777  |   1.0 |  1.35
+Modify  | 0.0095221  | 0.034125   | 0.058989   |  13.2 | 28.96
+Other   |            | 0.05073    |            |       | 43.05
+
+Nlocal:             25 ave          52 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:              3 ave           6 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:          48.25 ave         109 max           0 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+
+Total # of neighbors = 193
+Ave neighs/atom = 1.93
+Neighbor list builds = 626
+Dangerous builds = 0
+
+region          container delete
+region          container block -6 6 -6 6 -6 6 units box
+run             5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+     10000         100   1.3563578      1.3563578      0.6770434      0.022433108  
+     10100         100   0.32881547     0.32881547     0.18968913     0.0063460187 
+     10200         100   0.19880113     0.19880113     0.12812646     0.0074601538 
+     10300         100   0.12614062     0.12614062     0.090121373    0.0028337336 
+     10400         100   0.088358363    0.088358363    0.067236815    0.0020269846 
+     10500         100   0.071199344    0.071199344    0.055567135    0.0016191769 
+     10600         100   0.053909616    0.053909616    0.042301996    0.00098643468
+     10700         100   0.039560745    0.039560745    0.032482256    0.00089240864
+     10800         100   0.032130432    0.032130432    0.02705329     0.00058669881
+     10900         100   0.02462494     0.02462494     0.021121496    0.0017376127 
+     11000         100   0.020941068    0.020941068    0.017866781    0.00031112553
+     11100         100   0.016775675    0.016775675    0.014620214    0.00026856842
+     11200         100   0.015005732    0.015005732    0.012803923    0.00067036626
+     11300         100   0.012099209    0.012099209    0.010308221    0.00032666902
+     11400         100   0.010559421    0.010559421    0.0090243729   0.00013645685
+     11500         100   0.0093738615   0.0093738615   0.0080176514   0.00098541099
+     11600         100   0.0081900702   0.0081900702   0.0070256953   0.00025935992
+     11700         100   0.0068100165   0.0068100165   0.0058703223   0.00014866816
+     11800         100   0.0060475708   0.0060475708   0.0052518105   0.00017895168
+     11900         100   0.0055607485   0.0055607485   0.0047184164   0.00011358846
+     12000         100   0.0053149064   0.0053149064   0.0045168418   0.00015222428
+     12100         100   0.0050909525   0.0050909525   0.0043196952   6.3000537e-05
+     12200         100   0.0041810842   0.0041810842   0.0036835522   4.6423956e-05
+     12300         100   0.0034305227   0.0034305227   0.0031222649   0.00020251115
+     12400         100   0.0031763077   0.0031763077   0.0028956456   0.00030307787
+     12500         100   0.0027440829   0.0027440829   0.0025087304   0.00010418607
+     12600         100   0.0024581964   0.0024581964   0.0022200229   3.042018e-05 
+     12700         100   0.002259527    0.002259527    0.0020708869   4.192368e-05 
+     12800         100   0.0019143448   0.0019143448   0.0018088032   4.6200439e-05
+     12900         100   0.0017935964   0.0017935964   0.0017028317   2.2195756e-05
+     13000         100   0.0017286429   0.0017286429   0.0016396753   2.3108871e-05
+     13100         100   0.0017055291   0.0017055291   0.0016122058   2.2444611e-05
+     13200         100   0.0016539275   0.0016539275   0.0015570166   2.0467353e-05
+     13300         100   0.0015777788   0.0015777788   0.0014852505   1.9525012e-05
+     13400         100   0.0015372199   0.0015372199   0.0014497102   2.3203566e-05
+     13500         100   0.0015066638   0.0015066638   0.0014097203   1.8644964e-05
+     13600         100   0.0012290618   0.0012290618   0.0012056216   1.3235643e-05
+     13700         100   0.0011781948   0.0011781948   0.0011685226   3.4312262e-05
+     13800         100   0.0011530136   0.0011530136   0.0011433171   2.8832126e-05
+     13900         100   0.0011085224   0.0011085224   0.0011052764   1.444139e-05 
+     14000         100   0.0010656788   0.0010656788   0.0010702461   1.3187775e-05
+     14100         100   0.001029277    0.001029277    0.0010469537   1.2837267e-05
+     14200         100   0.0009750904   0.0009750904   0.0009915384   1.209089e-05 
+     14300         100   0.00094893337  0.00094893337  0.00096909301  1.1743051e-05
+     14400         100   0.00087708427  0.00087708427  0.00087575318  1.9027338e-05
+     14500         100   0.00086229913  0.00086229913  0.0008643568   1.0670952e-05
+     14600         100   0.00084206808  0.00084206808  0.0008268172   3.2391722e-05
+     14700         100   0.00077682873  0.00077682873  0.00077186085  9.6132555e-06
+     14800         100   0.00074736908  0.00074736908  0.00074958372  9.2486924e-06
+     14900         100   0.00074456847  0.00074456847  0.00074779946  9.2140349e-06
+     15000         100   0.00073830282  0.00073830282  0.0007426924   9.1364974e-06
+Loop time of 0.0608167 on 4 procs for 5000 steps with 100 atoms
+
+Performance: 35516589.034 tau/day, 82214.326 timesteps/s, 8.221 Matom-step/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.00059197 | 0.0022122  | 0.0043047  |   3.5 |  3.64
+Neigh   | 0.00087477 | 0.0012077  | 0.001588   |   1.0 |  1.99
+Comm    | 0.0017826  | 0.010005   | 0.018966   |   8.1 | 16.45
+Output  | 0.0010587  | 0.0013365  | 0.0015183  |   0.5 |  2.20
+Modify  | 0.00046958 | 0.012924   | 0.027298   |  11.0 | 21.25
+Other   |            | 0.03313    |            |       | 54.48
+
+Nlocal:             25 ave          53 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Nghost:           3.75 ave           8 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Neighs:          39.25 ave          82 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 157
+Ave neighs/atom = 1.57
+Neighbor list builds = 100
+Dangerous builds = 0
+
+region          container delete
+variable        theta equal (step-15000)*(4.0*PI/5000)
+region          container block -6 6 -6 6 -6 6 units box                 rotate v_theta 0 0 0 1 1 1
+run	        5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+     15000         100   0.00073830282  0.00073830282  0.0007426924   9.1364974e-06
+     15100         100   1.1048281      1.1048281      0.7023727      0.018379275  
+     15200         100   1.2022249      1.2022249      0.77748962     0.015662439  
+     15300         100   1.2561351      1.2561351      0.82563065     0.01835048   
+     15400         100   1.4372446      1.4372446      0.92907923     0.02087065   
+     15500         100   1.6414713      1.6414713      1.0284489      0.025654324  
+     15600         100   1.7844655      1.7844655      1.0861866      0.025170346  
+     15700         100   2.034248       2.034248       1.2017171      0.040341642  
+     15800         100   2.1253699      2.1253699      1.2228657      0.029297194  
+     15900         100   2.1940232      2.1940232      1.2470589      0.033866758  
+     16000         100   2.2624419      2.2624419      1.2828225      0.030063645  
+     16100         100   2.3208536      2.3208536      1.3118956      0.0323489    
+     16200         100   2.3564971      2.3564971      1.3261173      0.032882494  
+     16300         100   2.3956066      2.3956066      1.3260307      0.03292972   
+     16400         100   2.5025831      2.5025831      1.3817693      0.031132988  
+     16500         100   2.5947914      2.5947914      1.4152657      0.036126782  
+     16600         100   2.7688769      2.7688769      1.4975686      0.037497127  
+     16700         100   2.812503       2.812503       1.5216659      0.039316167  
+     16800         100   2.8977424      2.8977424      1.5599254      0.039996029  
+     16900         100   3.045802       3.045802       1.6332888      0.041406156  
+     17000         100   3.2195366      3.2195366      1.7247171      0.040023634  
+     17100         100   3.2597294      3.2597294      1.7527958      0.04828292   
+     17200         100   3.293587       3.293587       1.7693254      0.044001441  
+     17300         100   3.1861836      3.1861836      1.7142076      0.049158822  
+     17400         100   3.4593561      3.4593561      1.8426619      0.053469673  
+     17500         100   3.3813767      3.3813767      1.8079958      0.058776299  
+     17600         100   3.5834203      3.5834203      1.9094759      0.053256842  
+     17700         100   3.2243306      3.2243306      1.7425111      0.064354789  
+     17800         100   3.358228       3.358228       1.8202932      0.046798524  
+     17900         100   3.2257908      3.2257908      1.7678964      0.043655204  
+     18000         100   3.237732       3.237732       1.7598181      0.050850672  
+     18100         100   3.2042441      3.2042441      1.751979       0.045582006  
+     18200         100   3.1562775      3.1562775      1.7336068      0.042210739  
+     18300         100   3.2630507      3.2630507      1.7925333      0.046412778  
+     18400         100   3.4150588      3.4150588      1.8668408      0.044386435  
+     18500         100   3.4913198      3.4913198      1.9125495      0.043329829  
+     18600         100   3.5290036      3.5290036      1.9184098      0.048302721  
+     18700         100   3.4852698      3.4852698      1.8865833      0.059566124  
+     18800         100   3.7157551      3.7157551      2.0082235      0.051356305  
+     18900         100   3.9504619      3.9504619      2.1377018      0.051553987  
+     19000         100   3.9711274      3.9711274      2.1549121      0.051555312  
+     19100         100   3.90954        3.90954        2.1135174      0.0548311    
+     19200         100   4.0672819      4.0672819      2.1837089      0.064431553  
+     19300         100   3.998355       3.998355       2.1572884      0.056830399  
+     19400         100   3.9172127      3.9172127      2.1130164      0.051264041  
+     19500         100   3.9120291      3.9120291      2.1088399      0.052545115  
+     19600         100   3.8613614      3.8613614      2.0752883      0.055466569  
+     19700         100   3.8428824      3.8428824      2.0787804      0.05129261   
+     19800         100   3.5686751      3.5686751      1.9356553      0.059177256  
+     19900         100   3.5573788      3.5573788      1.9430183      0.054618794  
+     20000         100   3.5453022      3.5453022      1.9413343      0.047640543  
+Loop time of 0.120564 on 4 procs for 5000 steps with 100 atoms
+
+Performance: 17915781.606 tau/day, 41471.717 timesteps/s, 4.147 Matom-step/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0022864  | 0.0035398  | 0.0056964  |   2.2 |  2.94
+Neigh   | 0.0095136  | 0.011233   | 0.012853   |   1.1 |  9.32
+Comm    | 0.043338   | 0.044586   | 0.046388   |   0.6 | 36.98
+Output  | 0.0011632  | 0.0012814  | 0.0013677  |   0.2 |  1.06
+Modify  | 0.01756    | 0.026391   | 0.03297    |   3.5 | 21.89
+Other   |            | 0.03353    |            |       | 27.81
+
+Nlocal:             25 ave          36 max          13 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Nghost:              5 ave           9 max           2 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Neighs:           37.5 ave          53 max          15 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+
+Total # of neighbors = 150
+Ave neighs/atom = 1.5
+Neighbor list builds = 913
+Dangerous builds = 0
+
+region          container delete
+region          container block -6 6 -6 6 -6 6 units box
+run             5000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.734 | 5.735 | 5.735 Mbytes
+   Step        Atoms         Temp           c_1            c_2           Press     
+     20000         100   3.5453022      3.5453022      1.9413343      0.047178052  
+     20100         100   1.0878587      1.0878587      0.68666704     0.016139979  
+     20200         100   1.0230655      1.0230655      0.63593494     0.014642345  
+     20300         100   0.94958824     0.94958824     0.59306601     0.011745659  
+     20400         100   0.93038108     0.93038108     0.57232527     0.01154829   
+     20500         100   0.92183816     0.92183816     0.55466942     0.01212559   
+     20600         100   1.0175846      1.0175846      0.59940035     0.013815361  
+     20700         100   1.0564615      1.0564615      0.60726745     0.013073711  
+     20800         100   0.99967869     0.99967869     0.57665019     0.012450813  
+     20900         100   0.97051084     0.97051084     0.5574217      0.015686955  
+     21000         100   0.639185       0.639185       0.37441942     0.017594616  
+     21100         100   0.24979014     0.24979014     0.17121567     0.0084027295 
+     21200         100   0.15147941     0.15147941     0.11124349     0.0030435746 
+     21300         100   0.13117502     0.13117502     0.091432638    0.0029110318 
+     21400         100   0.11158272     0.11158272     0.076264692    0.0021951204 
+     21500         100   0.056660993    0.056660993    0.043503807    0.0010993096 
+     21600         100   0.028640836    0.028640836    0.026000267    0.0010440792 
+     21700         100   0.025816483    0.025816483    0.021922896    0.00081674646
+     21800         100   0.023929555    0.023929555    0.019936972    0.0010383614 
+     21900         100   0.022271339    0.022271339    0.017947505    0.0014630387 
+     22000         100   0.019277834    0.019277834    0.015483116    0.00058751407
+     22100         100   0.019997809    0.019997809    0.015919504    0.00064176101
+     22200         100   0.015870543    0.015870543    0.01244838     0.0004205505 
+     22300         100   0.011797587    0.011797587    0.0096491363   0.00034907063
+     22400         100   0.010745212    0.010745212    0.008874218    0.00035427537
+     22500         100   0.0082372399   0.0082372399   0.0071217811   0.00028179943
+     22600         100   0.007942576    0.007942576    0.0067248822   0.001507115  
+     22700         100   0.0061733667   0.0061733667   0.0053092324   0.00056018554
+     22800         100   0.0058287651   0.0058287651   0.004972189    0.00023807695
+     22900         100   0.0051352339   0.0051352339   0.004324157    0.00020849263
+     23000         100   0.0040107769   0.0040107769   0.0035769703   0.00022626101
+     23100         100   0.0040288854   0.0040288854   0.0034355474   0.00019107621
+     23200         100   0.003277858    0.003277858    0.0030013165   0.00016119888
+     23300         100   0.0033633749   0.0033633749   0.0030188927   0.00014459404
+     23400         100   0.003468042    0.003468042    0.0030079205   0.00013778427
+     23500         100   0.0027616702   0.0027616702   0.0024994596   0.00011834915
+     23600         100   0.0022531303   0.0022531303   0.0021182802   0.0002279623 
+     23700         100   0.002067768    0.002067768    0.0019631752   0.00014341503
+     23800         100   0.0020069255   0.0020069255   0.0019209587   0.00010673435
+     23900         100   0.0019630617   0.0019630617   0.0018748221   0.00011856923
+     24000         100   0.0018800646   0.0018800646   0.0018190347   0.00010707562
+     24100         100   0.0018028137   0.0018028137   0.0017067233   0.00010884117
+     24200         100   0.0017278932   0.0017278932   0.0016251004   0.00013664683
+     24300         100   0.0016373288   0.0016373288   0.0015529481   0.00010025414
+     24400         100   0.0019876848   0.0019876848   0.0016912033   0.00011235942
+     24500         100   0.0013677345   0.0013677345   0.0012839488   7.8669645e-05
+     24600         100   0.0012852614   0.0012852614   0.0012065052   0.00010172361
+     24700         100   0.0011145002   0.0011145002   0.0010748344   7.5021689e-05
+     24800         100   0.0012860792   0.0012860792   0.0011429675   5.7939624e-05
+     24900         100   0.00097198499  0.00097198499  0.00096175911  5.443837e-05 
+     25000         100   0.00096224466  0.00096224466  0.00095159089  5.4245409e-05
+Loop time of 0.0658283 on 4 procs for 5000 steps with 100 atoms
+
+Performance: 32812622.584 tau/day, 75955.145 timesteps/s, 7.596 Matom-step/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.00079402 | 0.002735   | 0.0055522  |   3.9 |  4.15
+Neigh   | 0.0027088  | 0.003273   | 0.0038077  |   0.9 |  4.97
+Comm    | 0.010018   | 0.017119   | 0.024875   |   4.8 | 26.01
+Output  | 0.0010937  | 0.0013253  | 0.0015108  |   0.5 |  2.01
+Modify  | 0.0012967  | 0.011558   | 0.023237   |   9.5 | 17.56
+Other   |            | 0.02982    |            |       | 45.30
+
+Nlocal:             25 ave          56 max           0 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:            5.5 ave          12 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Neighs:             40 ave         101 max           0 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 160
+Ave neighs/atom = 1.6
+Neighbor list builds = 275
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/granregion/log.27Jun24.granregion.funnel.g++.1 b/examples/granregion/log.27Jun24.granregion.funnel.g++.1
new file mode 100644
index 0000000000..7c3a4cea3a
--- /dev/null
+++ b/examples/granregion/log.27Jun24.granregion.funnel.g++.1
@@ -0,0 +1,643 @@
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
+# pour particles into cone-shaped funnel, settle them, let them run out bottom
+
+variable	name string funnel_pour
+
+thermo_modify	flush yes
+units 		si
+variable	PI equal 3.141592653589
+variable	seed equal 14314
+
+###############################################
+# Geometry-related parameters
+###############################################
+
+variable	xlo equal 10
+variable	xhi equal 40
+variable	ylo equal 10
+variable	yhi equal 40
+variable	zlo equal -20
+variable	zhi equal 50
+
+variable	xc equal 25
+variable	yc equal 25
+
+variable	zconehi equal 50
+variable	zconelo equal 10
+variable	zcyllo equal 0
+variable	radconelo equal 2
+variable	radconehi equal 20
+
+################################################
+# Particle sizes
+################################################
+
+variable	rlo equal 0.25
+variable	rhi equal 0.5
+variable	dlo equal 2.0*${rlo}
+variable	dlo equal 2.0*0.25
+variable	dhi equal 2.0*${rhi}
+variable	dhi equal 2.0*0.5
+
+variable 	skin equal ${rhi}
+variable 	skin equal 0.5
+
+###############################################
+# Granular contact parameters
+###############################################
+
+variable	coeffRes equal 0.1
+variable	coeffFric equal 0.5
+
+variable	density equal 1.0
+variable	EYoung equal 10^5
+variable 	Poisson equal 2.0/7.0
+variable	GShear equal ${EYoung}/(2*(1+${Poisson}))
+variable	GShear equal 100000/(2*(1+${Poisson}))
+variable	GShear equal 100000/(2*(1+0.285714285714286))
+
+variable	gravity equal 1.0
+
+variable	reff equal 0.5*(${rhi}+${rlo})
+variable	reff equal 0.5*(0.5+${rlo})
+variable	reff equal 0.5*(0.5+0.25)
+variable	meff equal ${density}*4.0/3.0*${PI}*${reff}^3
+variable	meff equal 1*4.0/3.0*${PI}*${reff}^3
+variable	meff equal 1*4.0/3.0*3.141592653589*${reff}^3
+variable	meff equal 1*4.0/3.0*3.141592653589*0.375^3
+variable	min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
+variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
+variable	max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
+variable	max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
+variable	max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
+variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
+variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
+variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
+
+## Typical way to set kn, kt, etc.:
+variable        kn equal 4.0*${GShear}/(3*(1-${Poisson}))
+variable        kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
+variable        kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
+variable        kt equal 4.0*${GShear}/(2-${Poisson})
+variable        kt equal 4.0*38888.8888888889/(2-${Poisson})
+variable        kt equal 4.0*38888.8888888889/(2-0.285714285714286)
+
+variable	a equal (-2.0*log(${coeffRes})/${PI})^2
+variable	a equal (-2.0*log(0.1)/${PI})^2
+variable	a equal (-2.0*log(0.1)/3.141592653589)^2
+variable        gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
+variable        gamma_t equal ${gamma_n}*0.5
+variable        gamma_t equal 903.503751814138*0.5
+
+variable	tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
+variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
+
+variable	dt equal ${tcol}*0.05
+variable	dt equal 0.00210943016014969*0.05
+timestep	${dt}
+timestep	0.000105471508007485
+
+###############################################
+variable	dumpfreq equal 1000
+variable	logfreq equal 1000
+
+newton 		off
+atom_style	sphere
+
+boundary	p p f
+
+region		boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
+region		boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
+region		boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
+region		boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
+region		boxreg block 10 40 10 40 ${zlo} ${zhi}
+region		boxreg block 10 40 10 40 -20 ${zhi}
+region		boxreg block 10 40 10 40 -20 50
+create_box	1 boxreg
+Created orthogonal box = (10 10 -20) to (40 40 50)
+  1 by 1 by 1 MPI processor grid
+
+pair_style	gran/hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
+pair_coeff	* *
+
+neighbor        ${skin} multi
+neighbor        0.5 multi
+thermo 		${logfreq}
+thermo 		1000
+
+comm_style	brick
+comm_modify 	mode multi group all vel yes
+balance		1.1 shift xyz 20 1.1
+Balancing ...
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 30, bins = 1 1 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair gran/hertz/history, perpetual
+      attributes: half, newton off, size, history
+      pair build: half/size/multi/atomonly/newtoff
+      stencil: full/multi/3d
+      bin: multi
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+fix		bal all balance 10000 1.1 shift xyz 20 1.01
+
+####################### Options specific to pouring #########################
+
+# insertion region for fix/pour
+
+region	     	insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
+region	     	insreg cylinder z 25 ${yc} 10 30 50 side in units box
+region	     	insreg cylinder z 25 25 10 30 50 side in units box
+
+# define cone and cylinder regions - see lammps doc on region command
+# note new open options
+
+region	    	cylreg cylinder z ${xc} ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 #Top is open
+region	    	cylreg cylinder z 25 ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 
+region	    	cylreg cylinder z 25 25 ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 
+region	    	cylreg cylinder z 25 25 2 		${zcyllo} ${zconelo} side in units box 		open 2 
+region	    	cylreg cylinder z 25 25 2 		0 ${zconelo} side in units box 		open 2 
+region	    	cylreg cylinder z 25 25 2 		0 10 side in units box 		open 2 
+
+region		conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 #Bottom and top are open
+region		conereg cone z 25 ${yc} ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 2 ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 2 20 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 2 20 		10 ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 2 20 		10 50 side in units box 		open 1 open 2 
+
+region		hopreg union 2 conereg cylreg
+
+fix		grav all gravity ${gravity} vector 0 0 -1
+fix		grav all gravity 1 vector 0 0 -1
+fix		1 all nve/sphere
+
+
+fix		hopper3 all wall/gran/region hertz/history                 ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
+
+fix		ins all pour 2000 1 42424 region insreg 		diam range ${dlo} ${dhi} dens ${density} ${density}
+fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 ${dhi} dens ${density} ${density}
+fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens ${density} ${density}
+fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens 1 ${density}
+fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens 1 1
+
+#dump		1 all custom ${dumpfreq} ${name}.dump #		id type mass diameter x y z
+
+#dump		2 all image 4000 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30 zoom 3.0 #                box no 0.0 axes no 0.0 0.0
+#dump_modify	2 pad 6
+
+thermo_style	custom step cpu atoms ke
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904)
+thermo_modify	flush yes lost warn
+
+# Initial run to fill up the cone
+
+run		20000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 3000 every 59965 steps, 2000 by step 1
+Per MPI rank memory allocation (min/avg/max) = 6.648 | 6.648 | 6.648 Mbytes
+   Step          CPU          Atoms        KinEng    
+         0   0                      0  -0            
+      1000   0.42422547          2000  -0            
+      2000   0.61303447          2000  -0            
+      3000   0.80093891          2000  -0            
+      4000   0.9870726           2000  -0            
+      5000   1.174735            2000  -0            
+      6000   1.3615338           2000  -0            
+      7000   1.5481574           2000  -0            
+      8000   1.7332676           2000  -0            
+      9000   1.9202086           2000  -0            
+     10000   2.1067651           2000  -0            
+     11000   2.2904529           2000  -0            
+     12000   2.4750549           2000  -0            
+     13000   2.6588335           2000  -0            
+     14000   2.8432942           2000  -0            
+     15000   3.0276634           2000  -0            
+     16000   3.2143893           2000  -0            
+     17000   3.3989855           2000  -0            
+     18000   3.5835207           2000  -0            
+     19000   3.7684773           2000  -0            
+     20000   3.9550272           2000  -0            
+Loop time of 3.95505 on 1 procs for 20000 steps with 2000 atoms
+
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.40709    | 0.40709    | 0.40709    |   0.0 | 10.29
+Neigh   | 0.065613   | 0.065613   | 0.065613   |   0.0 |  1.66
+Comm    | 0.0076015  | 0.0076015  | 0.0076015  |   0.0 |  0.19
+Output  | 0.00041671 | 0.00041671 | 0.00041671 |   0.0 |  0.01
+Modify  | 3.3895     | 3.3895     | 3.3895     |   0.0 | 85.70
+Other   |            | 0.08486    |            |       |  2.15
+
+Nlocal:           2000 ave        2000 max        2000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:           1607 ave        1607 max        1607 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1607
+Ave neighs/atom = 0.8035
+Neighbor list builds = 71
+Dangerous builds = 0
+unfix 		ins
+run		150000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes
+   Step          CPU          Atoms        KinEng    
+     20000   0                   2000   6652.2957    
+     21000   0.18540841          2000   6807.2201    
+     22000   0.37080157          2000   6973.9359    
+     23000   0.55573123          2000   7142.3648    
+     24000   0.74112501          2000   7276.9717    
+     25000   0.92686283          2000   7369.4191    
+     26000   1.1145958           2000   7497.6526    
+     27000   1.3033904           2000   7638.946     
+     28000   1.4921406           2000   7780.0339    
+     29000   1.6824098           2000   7881.8177    
+     30000   1.8751801           2000   7967.2641    
+     31000   2.0698118           2000   7994.9273    
+     32000   2.2682778           2000   7937.0671    
+     33000   2.4695819           2000   7774.0508    
+     34000   2.675988            2000   7591.1491    
+     35000   2.886376            2000   7357.5176    
+     36000   3.102007            2000   7147.2024    
+     37000   3.321435            2000   6979.1604    
+     38000   3.5426417           2000   6813.2152    
+     39000   3.7660203           2000   6660.2701    
+     40000   3.998044            2000   6502.8957    
+     41000   4.234151            2000   6324.3951    
+     42000   4.4731702           2000   6132.7516    
+     43000   4.7137403           2000   5913.1841    
+     44000   4.9572451           2000   5732.2095    
+     45000   5.2042391           2000   5508.8322    
+     46000   5.462849            2000   5306.8932    
+     47000   5.724072            2000   5152.0521    
+     48000   5.987507            2000   5028.2274    
+     49000   6.2495317           2000   4896.102     
+     50000   6.5151951           2000   4723.5189    
+     51000   6.7809368           2000   4583.7526    
+     52000   7.0554059           2000   4447.0187    
+     53000   7.5371151           2000   4303.2307    
+     54000   7.8249388           2000   4168.5251    
+     55000   8.1204418           2000   4036.9704    
+     56000   8.4176628           2000   3901.1183    
+     57000   8.7222873           2000   3716.7071    
+     58000   9.0346411           2000   3473.5422    
+     59000   9.3526758           2000   3245.1223    
+     60000   9.6699173           2000   3039.7845    
+     61000   9.9903491           2000   2780.0187    
+     62000   10.318591           2000   2577.3345    
+     63000   10.65279            2000   2346.2488    
+     64000   10.993148           2000   2116.7298    
+     65000   11.335466           2000   1903.7828    
+     66000   11.686936           2000   1631.1676    
+     67000   12.046515           2000   1431.0198    
+     68000   12.413611           2000   1212.875     
+     69000   12.783883           2000   995.45046    
+     70000   13.156707           2000   811.54766    
+     71000   13.532628           2000   624.08622    
+     72000   13.91241            2000   471.00862    
+     73000   14.296186           2000   358.33486    
+     74000   14.680961           2000   284.39416    
+     75000   15.06644            2000   234.26671    
+     76000   15.447805           2000   185.61836    
+     77000   15.825601           2000   152.95918    
+     78000   16.205661           2000   122.49023    
+     79000   16.582292           2000   102.29396    
+     80000   16.96433            2000   86.284684    
+     81000   17.347289           2000   73.984781    
+     82000   17.739993           2000   63.042918    
+     83000   18.142078           2000   53.338428    
+     84000   18.547853           2000   45.89585     
+     85000   18.95343            2000   40.412826    
+     86000   19.35904            2000   34.183381    
+     87000   19.765916           2000   29.671524    
+     88000   20.18651            2000   26.90414     
+     89000   20.598969           2000   24.362631    
+     90000   21.016445           2000   21.887341    
+     91000   21.437072           2000   19.985662    
+     92000   21.86331            2000   18.728162    
+     93000   22.291217           2000   16.99941     
+     94000   22.724102           2000   15.71941     
+     95000   23.155367           2000   14.744057    
+     96000   23.590722           2000   14.214918    
+     97000   24.028273           2000   13.450182    
+     98000   24.47017            2000   12.79222     
+     99000   24.913929           2000   12.10595     
+    100000   25.361256           2000   11.281863    
+    101000   25.807117           2000   10.025419    
+    102000   26.257292           2000   9.9574468    
+    103000   26.70767            2000   9.4078117    
+    104000   27.161728           2000   8.9079161    
+    105000   27.617856           2000   8.6269302    
+    106000   28.069631           2000   8.5512649    
+    107000   28.526606           2000   8.4703948    
+    108000   28.982832           2000   8.2747542    
+    109000   29.441422           2000   8.2895118    
+    110000   29.906198           2000   8.1785613    
+    111000   30.36715            2000   7.8443234    
+    112000   30.829642           2000   7.7436124    
+    113000   31.319634           2000   7.8118604    
+    114000   31.791602           2000   7.3806177    
+    115000   32.260138           2000   7.0857235    
+    116000   32.725698           2000   7.1346752    
+    117000   33.192963           2000   7.0653751    
+    118000   33.661517           2000   6.6314104    
+    119000   34.127108           2000   6.2169614    
+    120000   34.597123           2000   5.8988829    
+    121000   35.064919           2000   5.4197277    
+    122000   35.535855           2000   4.6381303    
+    123000   36.005284           2000   4.4949206    
+    124000   36.47519            2000   4.4261118    
+    125000   36.945117           2000   4.4223703    
+    126000   37.417732           2000   4.4858898    
+    127000   37.888171           2000   4.3312536    
+    128000   38.360713           2000   3.7124973    
+    129000   38.835798           2000   3.5467396    
+    130000   39.311234           2000   3.5104139    
+    131000   39.783409           2000   3.5725612    
+    132000   40.255871           2000   3.669455     
+    133000   40.728998           2000   3.6168912    
+    134000   41.203148           2000   3.3598517    
+    135000   41.677786           2000   3.3743407    
+    136000   42.15241            2000   3.1109764    
+    137000   42.627707           2000   3.0720146    
+    138000   43.100904           2000   3.1303776    
+    139000   43.574775           2000   3.2052806    
+    140000   44.050804           2000   2.8958882    
+    141000   44.525409           2000   2.9931572    
+    142000   44.999822           2000   3.0967832    
+    143000   45.476054           2000   3.0576365    
+    144000   45.951361           2000   3.2016943    
+    145000   46.429655           2000   3.3817709    
+    146000   46.905577           2000   3.4527239    
+    147000   47.38743            2000   3.5928733    
+    148000   47.86409            2000   3.7784682    
+    149000   48.342003           2000   3.6587944    
+    150000   48.823792           2000   3.7945669    
+    151000   49.30105            2000   3.5551557    
+    152000   49.780315           2000   3.6248848    
+    153000   50.257553           2000   3.7361463    
+    154000   50.737624           2000   3.8534319    
+    155000   51.218208           2000   4.0101408    
+    156000   51.695675           2000   3.7670652    
+    157000   52.176961           2000   3.1487676    
+    158000   52.657466           2000   2.980076     
+    159000   53.134109           2000   3.0350592    
+    160000   53.615609           2000   3.125389     
+    161000   54.093868           2000   2.7516115    
+    162000   54.576681           2000   2.413911     
+    163000   55.055496           2000   2.297713     
+    164000   55.538174           2000   2.3190806    
+    165000   56.020458           2000   2.2868879    
+    166000   56.501206           2000   2.1658547    
+    167000   56.983465           2000   1.7511071    
+    168000   57.466833           2000   1.4112478    
+    169000   57.949757           2000   1.3623558    
+    170000   58.43349            2000   1.3701579    
+Loop time of 58.4335 on 1 procs for 150000 steps with 2000 atoms
+
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 29.221     | 29.221     | 29.221     |   0.0 | 50.01
+Neigh   | 0.57927    | 0.57927    | 0.57927    |   0.0 |  0.99
+Comm    | 0.060749   | 0.060749   | 0.060749   |   0.0 |  0.10
+Output  | 0.20563    | 0.20563    | 0.20563    |   0.0 |  0.35
+Modify  | 27.674     | 27.674     | 27.674     |   0.0 | 47.36
+Other   |            | 0.6922     |            |       |  1.18
+
+Nlocal:           2000 ave        2000 max        2000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          15308 ave       15308 max       15308 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15308
+Ave neighs/atom = 7.654
+Neighbor list builds = 367
+Dangerous builds = 0
+
+# remove "plug" - need to redefine cylinder region & union
+
+region	  	cylreg delete
+region		hopreg delete
+region	    	cylreg cylinder z ${xc} ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 #Bottom & top are open
+region	    	cylreg cylinder z 25 ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
+region	    	cylreg cylinder z 25 25 ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
+region	    	cylreg cylinder z 25 25 2 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
+region	    	cylreg cylinder z 25 25 2 		0 ${zconelo} side in units box 		open 1 open 2 
+region	    	cylreg cylinder z 25 25 2 		0 10 side in units box 		open 1 open 2 
+
+region		hopreg union 2 cylreg conereg
+
+unfix		hopper3
+fix		hopper3 all wall/gran/region hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
+
+run		100000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 12.69 | 12.69 | 12.69 Mbytes
+   Step          CPU          Atoms        KinEng    
+    170000   0                   2000   1.3701579    
+    171000   0.48431316          2000   2.3724823    
+    172000   0.96523693          2000   3.5881441    
+    173000   1.4349569           2000   5.3771633    
+    174000   1.902564            2000   7.5896471    
+    175000   2.3637344           2000   10.77251     
+    176000   2.817277            2000   14.806868    
+    177000   3.2682365           2000   19.607624    
+    178000   3.7215391           2000   25.426227    
+    179000   4.1716711           2000   32.23584     
+    180000   4.621872            2000   39.930468    
+    181000   5.0676618           2000   47.686304    
+    182000   5.5105545           2000   56.506806    
+    183000   5.9489081           2000   66.514326    
+    184000   6.3843739           2000   77.554644    
+    185000   6.8189889           2000   89.224002    
+    186000   7.2526358           2000   102.07846    
+    187000   7.6807565           2000   116.08141    
+    188000   8.1050895           2000   130.97964    
+    189000   8.52413             2000   146.77806    
+    190000   8.9479211           2000   162.79858    
+    191000   9.3652194           2000   179.02052    
+    192000   9.780893            2000   196.26683    
+    193000   10.192876           2000   214.38928    
+    194000   10.606655           2000   232.32068    
+    195000   11.018129           2000   251.74644    
+    196000   11.424821           2000   272.25231    
+    197000   11.833891           2000   294.64075    
+    198000   12.237613           2000   318.32895    
+    199000   12.640094           2000   342.44005    
+    200000   13.045535           2000   368.35469    
+    201000   13.445497           2000   395.2465     
+    202000   13.85102            2000   422.63599    
+    203000   14.254213           2000   450.45248    
+    204000   14.654729           2000   479.60812    
+    205000   15.057527           2000   510.44155    
+    206000   15.456223           2000   543.25751    
+    207000   15.849932           2000   577.35928    
+    208000   16.240706           2000   612.29718    
+    209000   16.629756           2000   647.8951     
+    210000   17.019318           2000   683.79409    
+    211000   17.40949            2000   720.36556    
+    212000   17.802521           2000   759.27331    
+    213000   18.192311           2000   798.27302    
+    214000   18.582347           2000   837.93849    
+    215000   18.970586           2000   877.92945    
+    216000   19.362316           2000   919.62532    
+    217000   19.755364           2000   962.83509    
+    218000   20.146845           2000   1008.5243    
+    219000   20.530427           2000   1054.5769    
+    220000   20.914645           2000   1103.1843    
+    221000   21.296153           2000   1153.0349    
+    222000   21.681747           2000   1204.5599    
+    223000   22.06794            2000   1257.1367    
+    224000   22.45394            2000   1308.6735    
+WARNING: Lost atoms: original 2000 current 1999 (../thermo.cpp:499)
+    225000   22.843026           1999   1360.1205    
+    226000   23.221639           1998   1404.8405    
+    227000   23.603256           1996   1448.4869    
+    228000   23.985547           1992   1491.8112    
+    229000   24.359685           1985   1518.7013    
+    230000   24.733284           1971   1507.6699    
+    231000   25.100372           1965   1533.5096    
+    232000   25.470109           1948   1489.4128    
+    233000   25.840892           1933   1477.4536    
+    234000   26.207893           1915   1425.8398    
+    235000   26.570401           1904   1410.1451    
+    236000   26.931189           1892   1401.7595    
+    237000   27.28796            1880   1368.893     
+    238000   27.642985           1868   1341.8885    
+    239000   27.998754           1850   1286.7968    
+    240000   28.353974           1833   1219.5123    
+    241000   28.709461           1820   1173.3608    
+    242000   29.065121           1806   1106.0727    
+    243000   29.418519           1788   1035.912     
+    244000   29.770812           1779   1021.6147    
+    245000   30.11704            1767   969.40032    
+    246000   30.457702           1757   939.12022    
+    247000   30.800392           1739   840.9396     
+    248000   31.141047           1730   822.06575    
+    249000   31.483192           1719   762.11057    
+    250000   31.831879           1707   708.50308    
+    251000   32.176299           1700   692.12647    
+    252000   32.520059           1697   694.5812     
+    253000   32.884872           1686   652.36951    
+    254000   33.229261           1682   662.95256    
+    255000   33.557987           1677   637.34619    
+    256000   33.891681           1672   630.71277    
+    257000   34.230081           1669   641.87365    
+    258000   34.571663           1665   635.862      
+    259000   34.913723           1664   658.5339     
+    260000   35.253805           1662   669.95468    
+    261000   35.587547           1660   676.93495    
+    262000   35.920661           1657   681.72646    
+    263000   36.25079            1655   687.4078     
+    264000   36.5838             1651   681.61352    
+    265000   36.914146           1647   673.20622    
+    266000   37.245414           1644   677.30073    
+    267000   37.571588           1641   671.05897    
+    268000   37.896337           1639   689.55776    
+    269000   38.22279            1637   711.98809    
+    270000   38.550831           1633   705.29974    
+Loop time of 38.5508 on 1 procs for 100000 steps with 1633 atoms
+
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 20.145     | 20.145     | 20.145     |   0.0 | 52.25
+Neigh   | 0.42523    | 0.42523    | 0.42523    |   0.0 |  1.10
+Comm    | 0.042119   | 0.042119   | 0.042119   |   0.0 |  0.11
+Output  | 0.0022978  | 0.0022978  | 0.0022978  |   0.0 |  0.01
+Modify  | 17.495     | 17.495     | 17.495     |   0.0 | 45.38
+Other   |            | 0.4416     |            |       |  1.15
+
+Nlocal:           1633 ave        1633 max        1633 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          11358 ave       11358 max       11358 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 11358
+Ave neighs/atom = 6.955297
+Neighbor list builds = 244
+Dangerous builds = 0
+Total wall time: 0:01:40
diff --git a/examples/granregion/log.27Jun24.granregion.funnel.g++.4 b/examples/granregion/log.27Jun24.granregion.funnel.g++.4
new file mode 100644
index 0000000000..ffd7e011fa
--- /dev/null
+++ b/examples/granregion/log.27Jun24.granregion.funnel.g++.4
@@ -0,0 +1,643 @@
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
+# pour particles into cone-shaped funnel, settle them, let them run out bottom
+
+variable	name string funnel_pour
+
+thermo_modify	flush yes
+units 		si
+variable	PI equal 3.141592653589
+variable	seed equal 14314
+
+###############################################
+# Geometry-related parameters
+###############################################
+
+variable	xlo equal 10
+variable	xhi equal 40
+variable	ylo equal 10
+variable	yhi equal 40
+variable	zlo equal -20
+variable	zhi equal 50
+
+variable	xc equal 25
+variable	yc equal 25
+
+variable	zconehi equal 50
+variable	zconelo equal 10
+variable	zcyllo equal 0
+variable	radconelo equal 2
+variable	radconehi equal 20
+
+################################################
+# Particle sizes
+################################################
+
+variable	rlo equal 0.25
+variable	rhi equal 0.5
+variable	dlo equal 2.0*${rlo}
+variable	dlo equal 2.0*0.25
+variable	dhi equal 2.0*${rhi}
+variable	dhi equal 2.0*0.5
+
+variable 	skin equal ${rhi}
+variable 	skin equal 0.5
+
+###############################################
+# Granular contact parameters
+###############################################
+
+variable	coeffRes equal 0.1
+variable	coeffFric equal 0.5
+
+variable	density equal 1.0
+variable	EYoung equal 10^5
+variable 	Poisson equal 2.0/7.0
+variable	GShear equal ${EYoung}/(2*(1+${Poisson}))
+variable	GShear equal 100000/(2*(1+${Poisson}))
+variable	GShear equal 100000/(2*(1+0.285714285714286))
+
+variable	gravity equal 1.0
+
+variable	reff equal 0.5*(${rhi}+${rlo})
+variable	reff equal 0.5*(0.5+${rlo})
+variable	reff equal 0.5*(0.5+0.25)
+variable	meff equal ${density}*4.0/3.0*${PI}*${reff}^3
+variable	meff equal 1*4.0/3.0*${PI}*${reff}^3
+variable	meff equal 1*4.0/3.0*3.141592653589*${reff}^3
+variable	meff equal 1*4.0/3.0*3.141592653589*0.375^3
+variable	min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
+variable	min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
+variable	max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
+variable	max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
+variable	max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
+variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
+variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
+variable	max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
+
+## Typical way to set kn, kt, etc.:
+variable        kn equal 4.0*${GShear}/(3*(1-${Poisson}))
+variable        kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
+variable        kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
+variable        kt equal 4.0*${GShear}/(2-${Poisson})
+variable        kt equal 4.0*38888.8888888889/(2-${Poisson})
+variable        kt equal 4.0*38888.8888888889/(2-0.285714285714286)
+
+variable	a equal (-2.0*log(${coeffRes})/${PI})^2
+variable	a equal (-2.0*log(0.1)/${PI})^2
+variable	a equal (-2.0*log(0.1)/3.141592653589)^2
+variable        gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
+variable        gamma_t equal ${gamma_n}*0.5
+variable        gamma_t equal 903.503751814138*0.5
+
+variable	tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
+variable	tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
+
+variable	dt equal ${tcol}*0.05
+variable	dt equal 0.00210943016014969*0.05
+timestep	${dt}
+timestep	0.000105471508007485
+
+###############################################
+variable	dumpfreq equal 1000
+variable	logfreq equal 1000
+
+newton 		off
+atom_style	sphere
+
+boundary	p p f
+
+region		boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
+region		boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
+region		boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
+region		boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
+region		boxreg block 10 40 10 40 ${zlo} ${zhi}
+region		boxreg block 10 40 10 40 -20 ${zhi}
+region		boxreg block 10 40 10 40 -20 50
+create_box	1 boxreg
+Created orthogonal box = (10 10 -20) to (40 40 50)
+  1 by 1 by 4 MPI processor grid
+
+pair_style	gran/hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
+pair_style	gran/hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
+pair_coeff	* *
+
+neighbor        ${skin} multi
+neighbor        0.5 multi
+thermo 		${logfreq}
+thermo 		1000
+
+comm_style	brick
+comm_modify 	mode multi group all vel yes
+balance		1.1 shift xyz 20 1.1
+Balancing ...
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 30, bins = 1 1 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair gran/hertz/history, perpetual
+      attributes: half, newton off, size, history
+      pair build: half/size/multi/atomonly/newtoff
+      stencil: full/multi/3d
+      bin: multi
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+fix		bal all balance 10000 1.1 shift xyz 20 1.01
+
+####################### Options specific to pouring #########################
+
+# insertion region for fix/pour
+
+region	     	insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
+region	     	insreg cylinder z 25 ${yc} 10 30 50 side in units box
+region	     	insreg cylinder z 25 25 10 30 50 side in units box
+
+# define cone and cylinder regions - see lammps doc on region command
+# note new open options
+
+region	    	cylreg cylinder z ${xc} ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 #Top is open
+region	    	cylreg cylinder z 25 ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 
+region	    	cylreg cylinder z 25 25 ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 2 
+region	    	cylreg cylinder z 25 25 2 		${zcyllo} ${zconelo} side in units box 		open 2 
+region	    	cylreg cylinder z 25 25 2 		0 ${zconelo} side in units box 		open 2 
+region	    	cylreg cylinder z 25 25 2 		0 10 side in units box 		open 2 
+
+region		conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 #Bottom and top are open
+region		conereg cone z 25 ${yc} ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 ${radconelo} ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 2 ${radconehi} 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 2 20 		${zconelo} ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 2 20 		10 ${zconehi} side in units box 		open 1 open 2 
+region		conereg cone z 25 25 2 20 		10 50 side in units box 		open 1 open 2 
+
+region		hopreg union 2 conereg cylreg
+
+fix		grav all gravity ${gravity} vector 0 0 -1
+fix		grav all gravity 1 vector 0 0 -1
+fix		1 all nve/sphere
+
+
+fix		hopper3 all wall/gran/region hertz/history                 ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history                 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
+
+fix		ins all pour 2000 1 42424 region insreg 		diam range ${dlo} ${dhi} dens ${density} ${density}
+fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 ${dhi} dens ${density} ${density}
+fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens ${density} ${density}
+fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens 1 ${density}
+fix		ins all pour 2000 1 42424 region insreg 		diam range 0.5 1 dens 1 1
+
+#dump		1 all custom ${dumpfreq} ${name}.dump #		id type mass diameter x y z
+
+#dump		2 all image 4000 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30 zoom 3.0 #                box no 0.0 axes no 0.0 0.0
+#dump_modify	2 pad 6
+
+thermo_style	custom step cpu atoms ke
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904)
+thermo_modify	flush yes lost warn
+
+# Initial run to fill up the cone
+
+run		20000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 3000 every 59965 steps, 2000 by step 1
+Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes
+   Step          CPU          Atoms        KinEng    
+         0   0                      0  -0            
+      1000   0.44807882          2000  -0            
+      2000   0.63550417          2000  -0            
+      3000   0.82082211          2000  -0            
+      4000   1.0004254           2000  -0            
+      5000   1.1738611           2000  -0            
+      6000   1.3426033           2000  -0            
+      7000   1.5076494           2000  -0            
+      8000   1.6673766           2000  -0            
+      9000   1.8244007           2000  -0            
+     10000   1.9794011           2000  -0            
+     11000   2.049584            2000  -0            
+     12000   2.1210622           2000  -0            
+     13000   2.1917604           2000  -0            
+     14000   2.2631006           2000  -0            
+     15000   2.3361511           2000  -0            
+     16000   2.4131306           2000  -0            
+     17000   2.4938482           2000  -0            
+     18000   2.5771299           2000  -0            
+     19000   2.6633207           2000  -0            
+     20000   2.7541527           2000  -0            
+Loop time of 2.75417 on 4 procs for 20000 steps with 2000 atoms
+
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.028725   | 0.079701   | 0.18206    |  21.3 |  2.89
+Neigh   | 0.0072627  | 0.013673   | 0.023071   |   5.0 |  0.50
+Comm    | 0.084562   | 0.18785    | 0.28115    |  18.6 |  6.82
+Output  | 0.00088257 | 0.0016453  | 0.0021961  |   1.2 |  0.06
+Modify  | 0.66551    | 1.1062     | 1.9324     |  46.7 | 40.16
+Other   |            | 1.365      |            |       | 49.57
+
+Nlocal:            500 ave         510 max         493 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Nghost:            154 ave         227 max          79 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Neighs:          415.5 ave         610 max         258 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 1662
+Ave neighs/atom = 0.831
+Neighbor list builds = 71
+Dangerous builds = 0
+unfix 		ins
+run		150000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.5 | 12.68 Mbytes
+   Step          CPU          Atoms        KinEng    
+     20000   0                   2000   6652.2957    
+     21000   0.064679537         2000   6807.2201    
+     22000   0.13180546          2000   6973.9359    
+     23000   0.20116485          2000   7142.3648    
+     24000   0.27404997          2000   7276.9717    
+     25000   0.35093997          2000   7369.4191    
+     26000   0.43258785          2000   7497.6526    
+     27000   0.51758599          2000   7638.946     
+     28000   0.60693744          2000   7780.0339    
+     29000   0.7014587           2000   7881.8177    
+     30000   0.80119592          2000   7967.2641    
+     31000   0.87335402          2000   7994.9273    
+     32000   0.95320537          2000   7937.0672    
+     33000   1.0398918           2000   7774.0508    
+     34000   1.1351184           2000   7591.1511    
+     35000   1.2382665           2000   7357.5032    
+     36000   1.3492928           2000   7147.3776    
+     37000   1.467685            2000   6980.0719    
+     38000   1.5926331           2000   6813.0872    
+     39000   1.7265338           2000   6657.0693    
+     40000   1.8700751           2000   6505.1155    
+     41000   1.9833133           2000   6330.2864    
+     42000   2.1004898           2000   6147.8022    
+     43000   2.2208699           2000   5932.9244    
+     44000   2.3442041           2000   5755.296     
+     45000   2.4697527           2000   5511.622     
+     46000   2.6055398           2000   5332.3171    
+     47000   2.7455054           2000   5162.4926    
+     48000   2.8851384           2000   5044.5764    
+     49000   3.0239861           2000   4901.1141    
+     50000   3.1614979           2000   4731.1949    
+     51000   3.2810383           2000   4575.418     
+     52000   3.4070575           2000   4428.9425    
+     53000   3.5378444           2000   4291.7282    
+     54000   3.6714875           2000   4154.1885    
+     55000   3.8108149           2000   3994.9402    
+     56000   3.9546982           2000   3855.5977    
+     57000   4.0997167           2000   3672.9504    
+     58000   4.2491708           2000   3435.3395    
+     59000   4.408196            2000   3200.7379    
+     60000   4.5700117           2000   2986.5411    
+     61000   4.723306            2000   2747.3628    
+     62000   4.878128            2000   2542.0805    
+     63000   5.0341944           2000   2336.7687    
+     64000   5.1923913           2000   2151.6388    
+     65000   5.3556896           2000   1933.6773    
+     66000   5.5238885           2000   1699.0747    
+     67000   5.6948336           2000   1467.7209    
+     68000   5.8690421           2000   1227.3577    
+     69000   6.0509636           2000   1016.2766    
+     70000   6.2387022           2000   812.90843    
+     71000   6.4073364           2000   632.88108    
+     72000   6.577617            2000   470.67731    
+     73000   6.7470437           2000   360.47748    
+     74000   6.9135965           2000   286.10584    
+     75000   7.0795553           2000   229.70386    
+     76000   7.2433614           2000   179.62654    
+     77000   7.4108991           2000   142.40417    
+     78000   7.5787629           2000   113.55745    
+     79000   7.7455158           2000   93.787669    
+     80000   7.9119881           2000   80.646319    
+     81000   8.0788298           2000   70.944319    
+     82000   8.2481597           2000   59.2275      
+     83000   8.4164166           2000   49.633808    
+     84000   8.5904585           2000   42.882698    
+     85000   8.768017            2000   36.841824    
+     86000   8.9516342           2000   31.776681    
+     87000   9.1361653           2000   28.25076     
+     88000   9.3230302           2000   25.228966    
+     89000   9.5111334           2000   22.593627    
+     90000   9.7013966           2000   21.15796     
+     91000   9.8899455           2000   19.941629    
+     92000   10.082329           2000   18.375654    
+     93000   10.276769           2000   17.056701    
+     94000   10.474742           2000   16.192511    
+     95000   10.674727           2000   15.572922    
+     96000   10.874807           2000   14.827788    
+     97000   11.075291           2000   13.919613    
+     98000   11.275072           2000   13.19525     
+     99000   11.475537           2000   11.993376    
+    100000   11.677999           2000   11.258787    
+    101000   11.88024            2000   10.641688    
+    102000   12.084353           2000   10.430435    
+    103000   12.288658           2000   9.518069     
+    104000   12.4935             2000   9.1332086    
+    105000   12.70028            2000   9.2151611    
+    106000   12.908347           2000   9.0035132    
+    107000   13.116082           2000   8.7835861    
+    108000   13.324126           2000   8.5124479    
+    109000   13.53208            2000   8.2975453    
+    110000   13.740687           2000   8.3483043    
+    111000   13.948107           2000   8.4658572    
+    112000   14.156079           2000   8.4771784    
+    113000   14.364341           2000   7.8937975    
+    114000   14.574123           2000   7.2472953    
+    115000   14.783651           2000   6.5812074    
+    116000   14.99421            2000   5.5651566    
+    117000   15.204441           2000   5.3015807    
+    118000   15.415336           2000   5.0133941    
+    119000   15.625609           2000   4.8746036    
+    120000   15.836675           2000   4.9133073    
+    121000   16.047261           2000   4.3337392    
+    122000   16.257951           2000   4.3374836    
+    123000   16.468869           2000   4.3721818    
+    124000   16.680533           2000   4.3894508    
+    125000   16.890783           2000   4.1811774    
+    126000   17.103698           2000   4.3011002    
+    127000   17.315003           2000   4.442228     
+    128000   17.526696           2000   4.6170394    
+    129000   17.738415           2000   4.8184318    
+    130000   17.952565           2000   4.8442096    
+    131000   18.165389           2000   4.9668117    
+    132000   18.378094           2000   4.8364562    
+    133000   18.592482           2000   4.6658645    
+    134000   18.804443           2000   4.5758487    
+    135000   19.016578           2000   4.7251949    
+    136000   19.230118           2000   4.5846492    
+    137000   19.443202           2000   4.7565986    
+    138000   19.656431           2000   4.8186623    
+    139000   19.867627           2000   4.6571647    
+    140000   20.080227           2000   4.0730143    
+    141000   20.292696           2000   4.0605542    
+    142000   20.503397           2000   4.1457179    
+    143000   20.714516           2000   4.3418042    
+    144000   20.925902           2000   4.0323813    
+    145000   21.139161           2000   3.8064958    
+    146000   21.352466           2000   3.1802044    
+    147000   21.564201           2000   2.7947641    
+    148000   21.772853           2000   2.7384164    
+    149000   21.983847           2000   2.7428829    
+    150000   22.196524           2000   2.7802186    
+    151000   22.408229           2000   2.6703451    
+    152000   22.619074           2000   2.3357647    
+    153000   22.829739           2000   1.9855305    
+    154000   23.039835           2000   1.9442713    
+    155000   23.252204           2000   1.7348027    
+    156000   23.464375           2000   1.5699942    
+    157000   23.677869           2000   1.5224944    
+    158000   23.888064           2000   1.4850914    
+    159000   24.099703           2000   1.4461048    
+    160000   24.312523           2000   1.3759525    
+    161000   24.522295           2000   0.83754463   
+    162000   24.733904           2000   0.7952922    
+    163000   24.944962           2000   0.69670143   
+    164000   25.155399           2000   0.66253723   
+    165000   25.36618            2000   0.64602969   
+    166000   25.576713           2000   0.60229858   
+    167000   25.788559           2000   0.5757589    
+    168000   25.998455           2000   0.5996023    
+    169000   26.209944           2000   0.62130448   
+    170000   26.420855           2000   0.63888277   
+Loop time of 26.4209 on 4 procs for 150000 steps with 2000 atoms
+
+97.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.6691     | 8.9481     | 11.368     |  85.5 | 33.87
+Neigh   | 0.087705   | 0.14369    | 0.18343    |   9.2 |  0.54
+Comm    | 1.9172     | 3.5612     | 4.2565     |  50.7 | 13.48
+Output  | 0.0045151  | 0.0090615  | 0.016477   |   4.7 |  0.03
+Modify  | 5.4247     | 7.6604     | 9.1464     |  49.8 | 28.99
+Other   |            | 6.099      |            |       | 23.08
+
+Nlocal:            500 ave         538 max         419 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+Nghost:          445.5 ave         688 max         200 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Neighs:        4500.25 ave        5610 max        3443 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+
+Total # of neighbors = 18001
+Ave neighs/atom = 9.0005
+Neighbor list builds = 362
+Dangerous builds = 0
+
+# remove "plug" - need to redefine cylinder region & union
+
+region	  	cylreg delete
+region		hopreg delete
+region	    	cylreg cylinder z ${xc} ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 #Bottom & top are open
+region	    	cylreg cylinder z 25 ${yc} ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
+region	    	cylreg cylinder z 25 25 ${radconelo} 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
+region	    	cylreg cylinder z 25 25 2 		${zcyllo} ${zconelo} side in units box 		open 1 open 2 
+region	    	cylreg cylinder z 25 25 2 		0 ${zconelo} side in units box 		open 1 open 2 
+region	    	cylreg cylinder z 25 25 2 		0 10 side in units box 		open 1 open 2 
+
+region		hopreg union 2 cylreg conereg
+
+unfix		hopper3
+fix		hopper3 all wall/gran/region hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
+fix		hopper3 all wall/gran/region hertz/history 		72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
+
+run		100000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.53 | 12.68 Mbytes
+   Step          CPU          Atoms        KinEng    
+    170000   0                   2000   0.63888277   
+    171000   0.21222344          2000   1.4139245    
+    172000   0.42521156          2000   2.2400138    
+    173000   0.63924412          2000   3.8034979    
+    174000   0.85157975          2000   6.116727     
+    175000   1.065247            2000   8.9536458    
+    176000   1.2785495           2000   12.74348     
+    177000   1.4916668           2000   17.410816    
+    178000   1.7042214           2000   22.879174    
+    179000   1.9186225           2000   28.966022    
+    180000   2.1345716           2000   35.449239    
+    181000   2.3486488           2000   42.694882    
+    182000   2.5624316           2000   50.913279    
+    183000   2.7760261           2000   60.098465    
+    184000   2.9883219           2000   70.133474    
+    185000   3.2007559           2000   80.950013    
+    186000   3.4107595           2000   92.495525    
+    187000   3.6204368           2000   104.83034    
+    188000   3.8298085           2000   118.04659    
+    189000   4.0383423           2000   132.7403     
+    190000   4.2477798           2000   148.31955    
+    191000   4.4421194           2000   164.26321    
+    192000   4.6373112           2000   180.6933     
+    193000   4.829991            2000   197.72012    
+    194000   5.02323             2000   215.43637    
+    195000   5.2162947           2000   234.29738    
+    196000   5.4075928           2000   254.03407    
+    197000   5.5974162           2000   274.58626    
+    198000   5.7869821           2000   296.88915    
+    199000   5.976701            2000   320.45001    
+    200000   6.1650648           2000   344.75891    
+    201000   6.3509022           2000   370.14016    
+    202000   6.5363704           2000   395.72827    
+    203000   6.7222457           2000   420.42026    
+    204000   6.9107246           2000   446.08079    
+    205000   7.0996055           2000   473.62963    
+    206000   7.2878276           2000   501.05693    
+    207000   7.4753237           2000   530.40427    
+    208000   7.6643827           2000   560.62015    
+    209000   7.8553563           2000   593.00113    
+    210000   8.0454619           2000   626.36661    
+    211000   8.2342734           2000   661.34861    
+    212000   8.4248464           2000   697.41001    
+    213000   8.6166264           2000   735.12299    
+    214000   8.8061303           2000   773.89126    
+    215000   8.9932827           2000   813.83268    
+    216000   9.1797117           2000   854.63669    
+    217000   9.3642361           2000   896.59089    
+    218000   9.5486397           2000   938.70251    
+    219000   9.7300675           2000   982.10773    
+    220000   9.9142511           2000   1025.2953    
+    221000   10.098593           2000   1069.8382    
+    222000   10.284654           2000   1115.4449    
+    223000   10.47145            2000   1161.6742    
+    224000   10.656994           2000   1211.289     
+    225000   10.839264           2000   1262.8074    
+    226000   11.019273           2000   1316.6353    
+    227000   11.198463           2000   1370.7434    
+WARNING: Lost atoms: original 2000 current 1991 (../thermo.cpp:499)
+    228000   11.377846           1991   1382.0924    
+    229000   11.557302           1986   1407.1543    
+    230000   11.737106           1975   1415.708     
+    231000   11.915389           1968   1430.6498    
+    232000   12.095672           1957   1421.0352    
+    233000   12.275267           1939   1376.0322    
+    234000   12.452526           1925   1350.1292    
+    235000   12.629207           1912   1337.0529    
+    236000   12.80204            1893   1273.2219    
+    237000   12.975817           1879   1207.0473    
+    238000   13.152228           1861   1132.0109    
+    239000   13.331267           1846   1083.1042    
+    240000   13.510046           1826   1004.3265    
+    241000   13.67647            1819   989.36186    
+    242000   13.842216           1812   983.26132    
+    243000   14.006163           1805   985.79932    
+    244000   14.168208           1794   936.34844    
+    245000   14.331979           1784   889.17423    
+    246000   14.495868           1770   846.65018    
+    247000   14.662081           1753   751.16306    
+    248000   14.830163           1740   709.23095    
+    249000   14.999432           1732   687.61586    
+    250000   15.166285           1721   638.82967    
+    251000   15.331363           1714   618.71543    
+    252000   15.493524           1709   611.25444    
+    253000   15.651829           1705   606.6846     
+    254000   15.809586           1702   601.7236     
+    255000   15.966097           1697   575.97244    
+    256000   16.12731            1695   577.1712     
+    257000   16.292272           1691   576.93668    
+    258000   16.460463           1688   586.63687    
+    259000   16.628863           1686   581.52487    
+    260000   16.797813           1682   566.49544    
+    261000   16.95041            1681   586.18628    
+    262000   17.101549           1678   582.11927    
+    263000   17.251379           1675   589.96041    
+    264000   17.403824           1672   577.55581    
+    265000   17.556094           1669   570.45998    
+    266000   17.710318           1666   574.0576     
+    267000   17.865801           1662   578.07385    
+    268000   18.019798           1660   587.65705    
+    269000   18.177178           1657   584.43358    
+    270000   18.332227           1654   591.22601    
+Loop time of 18.3323 on 4 procs for 100000 steps with 1654 atoms
+
+96.2% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.7775     | 6.3596     | 9.2369     |  92.3 | 34.69
+Neigh   | 0.088842   | 0.10453    | 0.12331    |   4.2 |  0.57
+Comm    | 1.1938     | 2.7006     | 3.3247     |  53.6 | 14.73
+Output  | 0.0013814  | 0.0063655  | 0.013334   |   5.5 |  0.03
+Modify  | 4.3454     | 4.8952     | 5.3813     |  20.7 | 26.70
+Other   |            | 4.266      |            |       | 23.27
+
+Nlocal:          413.5 ave         429 max         408 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost:         408.25 ave         653 max         182 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+Neighs:        3486.25 ave        4367 max        2213 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+
+Total # of neighbors = 13945
+Ave neighs/atom = 8.4310762
+Neighbor list builds = 227
+Dangerous builds = 0
+Total wall time: 0:00:47
diff --git a/examples/granregion/log.27Jun24.granregion.mixer.g++.1 b/examples/granregion/log.27Jun24.granregion.mixer.g++.1
new file mode 100644
index 0000000000..712e0fa23a
--- /dev/null
+++ b/examples/granregion/log.27Jun24.granregion.mixer.g++.1
@@ -0,0 +1,642 @@
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
+variable	name string mixer
+
+thermo_modify	flush yes
+variable	seed equal 14314
+
+###############################################
+# Particle parameters
+################################################
+
+variable	rlo equal 0.3
+variable	rhi equal 0.6
+variable	dlo equal 2.0*${rlo}
+variable	dlo equal 2.0*0.3
+variable	dhi equal 2.0*${rhi}
+variable	dhi equal 2.0*0.6
+variable 	skin equal ${rhi}
+variable 	skin equal 0.6
+
+variable	coeffRes equal 0.1
+variable	coeffFric equal 0.5
+
+variable	kn equal 10^5
+variable	kt equal 0.2*${kn}
+variable	kt equal 0.2*100000
+
+variable	gravity equal 1.0
+variable	density equal 1.0
+
+variable	min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
+variable	min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
+variable	a equal (-2.0*log(${coeffRes})/PI)^2
+variable	a equal (-2.0*log(0.1)/PI)^2
+variable        gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
+variable        gamma_t equal ${gamma_n}*0.5
+variable        gamma_t equal 806.699778405191*0.5
+
+variable	tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
+variable	tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
+
+variable	dt equal ${tcol}*0.02
+variable	dt equal 0.00236257621510454*0.02
+timestep	${dt}
+timestep	4.72515243020908e-05
+
+###############################################
+
+variable	dumpfreq equal 1000
+variable	logfreq equal 1000
+
+newton 		on
+atom_style	sphere
+
+boundary	p p f
+
+region		boxreg block 0 20 0 20 0 20
+create_box	1 boxreg
+Created orthogonal box = (0 0 0) to (20 20 20)
+  1 by 1 by 1 MPI processor grid
+
+pair_style	gran/hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 20000 806.699778405191 403.349889202595 0.5 1
+pair_coeff	* *
+
+neighbor        ${skin} multi
+neighbor        0.6 multi
+thermo 		${logfreq}
+thermo 		1000
+
+comm_style	brick
+comm_modify 	mode multi group all vel yes
+balance		1.1 shift xyz 20 1.1
+Balancing ...
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 20, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair gran/hertz/history, perpetual
+      attributes: half, newton on, size, history
+      pair build: half/size/multi/atomonly/newton
+      stencil: half/multi/3d
+      bin: multi
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+fix		bal all balance 10000 1.1 shift xyz 20 1.01
+
+####################### Options specific to pouring #########################
+
+region	     	insreg cylinder z 10 10 8 10 18 side in units box
+region	    	cylreg cylinder z 10 10 10 0 20 side in units box
+
+variable	theta equal (step/400000)*2*PI
+
+region          b1 block 2 18 9 11 0 4 side out                 rotate v_theta 10 10 0 0 0 1 units box
+region          b2 block 9 11 2 18 0 3.99999 side out                 rotate v_theta 10 10 0 0 0 1 units box
+
+region		mixer intersect 3 cylreg b1 b2 side in
+
+fix		grav all gravity ${gravity} vector 0 0 -1
+fix		grav all gravity 1 vector 0 0 -1
+fix		1 all nve/sphere
+
+fix		mixwall all wall/gran/region hertz/history                 ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
+
+fix		ins all pour 1000 1 42424 region insreg 		diam range ${dlo} ${dhi} dens ${density} ${density}
+fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 ${dhi} dens ${density} ${density}
+fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens ${density} ${density}
+fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens 1 ${density}
+fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens 1 1
+
+#dump		1 all custom ${dumpfreq} ${name}_pour.dump #		id type mass diameter x y z
+
+#dump		2 all image 4000 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30 zoom 1.5 #                box no 0.0 axes no 0.0 0.0
+#dump_modify	2 pad 6
+
+thermo_style	custom step cpu atoms ke v_theta
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904)
+thermo_modify	flush yes lost warn
+
+run		200000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 444 every 84653 steps, 1000 by step 169307
+Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes
+   Step          CPU          Atoms        KinEng        v_theta    
+         0   0                      0  -0              0            
+      1000   0.081165379          444  -0              0.015707963  
+      2000   0.15754332           444  -0              0.031415927  
+      3000   0.23012784           444  -0              0.04712389   
+      4000   0.30324079           444  -0              0.062831853  
+      5000   0.37566627           444  -0              0.078539816  
+      6000   0.4478183            444  -0              0.09424778   
+      7000   0.52130598           444  -0              0.10995574   
+      8000   0.59583276           444  -0              0.12566371   
+      9000   0.67333641           444  -0              0.14137167   
+     10000   0.75133989           444  -0              0.15707963   
+     11000   0.88621821           444  -0              0.1727876    
+     12000   0.96223543           444  -0              0.18849556   
+     13000   1.0406719            444  -0              0.20420352   
+     14000   1.1209824            444  -0              0.21991149   
+     15000   1.2017612            444  -0              0.23561945   
+     16000   1.2818653            444  -0              0.25132741   
+     17000   1.36192              444  -0              0.26703538   
+     18000   1.4377702            444  -0              0.28274334   
+     19000   1.5144381            444  -0              0.2984513    
+     20000   1.5913902            444  -0              0.31415927   
+     21000   1.6673472            444  -0              0.32986723   
+     22000   1.7434481            444  -0              0.34557519   
+     23000   1.8190585            444  -0              0.36128316   
+     24000   1.8962389            444  -0              0.37699112   
+     25000   1.9736636            444  -0              0.39269908   
+     26000   2.0534547            444  -0              0.40840704   
+     27000   2.1298466            444  -0              0.42411501   
+     28000   2.206882             444  -0              0.43982297   
+     29000   2.2836177            444  -0              0.45553093   
+     30000   2.4525793            444  -0              0.4712389    
+     31000   2.528444             444  -0              0.48694686   
+     32000   2.6062516            444  -0              0.50265482   
+     33000   2.6838811            444  -0              0.51836279   
+     34000   2.7618967            444  -0              0.53407075   
+     35000   3.1234167            444  -0              0.54977871   
+     36000   3.1992217            444  -0              0.56548668   
+     37000   3.2744137            444  -0              0.58119464   
+     38000   3.3504088            444  -0              0.5969026    
+     39000   3.4259728            444  -0              0.61261057   
+     40000   3.5020768            444  -0              0.62831853   
+     41000   3.5794542            444  -0              0.64402649   
+     42000   3.657433             444  -0              0.65973446   
+     43000   3.7353763            444  -0              0.67544242   
+     44000   3.8131676            444  -0              0.69115038   
+     45000   3.8924163            444  -0              0.70685835   
+     46000   3.973914             444  -0              0.72256631   
+     47000   4.0525907            444  -0              0.73827427   
+     48000   4.131257             444  -0              0.75398224   
+     49000   4.2096226            444  -0              0.7696902    
+     50000   4.2879179            444  -0              0.78539816   
+     51000   4.3673368            444  -0              0.80110613   
+     52000   4.4496186            444  -0              0.81681409   
+     53000   4.5285675            444  -0              0.83252205   
+     54000   4.6132205            444  -0              0.84823002   
+     55000   4.6992461            444  -0              0.86393798   
+     56000   4.7864008            444  -0              0.87964594   
+     57000   4.8715403            444  -0              0.89535391   
+     58000   4.9547161            444  -0              0.91106187   
+     59000   5.0403186            444  -0              0.92676983   
+     60000   5.123722             444  -0              0.9424778    
+     61000   5.2068168            444  -0              0.95818576   
+     62000   5.2899206            444  -0              0.97389372   
+     63000   5.3725203            444  -0              0.98960169   
+     64000   5.4561614            444  -0              1.0053096    
+     65000   5.5399537            444  -0              1.0210176    
+     66000   5.6233183            444  -0              1.0367256    
+     67000   5.7075311            444  -0              1.0524335    
+     68000   5.7921332            444  -0              1.0681415    
+     69000   5.8772289            444  -0              1.0838495    
+     70000   5.9626083            444  -0              1.0995574    
+     71000   6.0468013            444  -0              1.1152654    
+     72000   6.1325358            444  -0              1.1309734    
+     73000   6.217391             444  -0              1.1466813    
+     74000   6.3029286            444  -0              1.1623893    
+     75000   6.3892387            444  -0              1.1780972    
+     76000   6.4757637            444  -0              1.1938052    
+     77000   6.5633899            444  -0              1.2095132    
+     78000   6.6494516            444  -0              1.2252211    
+     79000   6.7363426            444  -0              1.2409291    
+     80000   6.8243808            444  -0              1.2566371    
+     81000   6.9120999            444  -0              1.272345     
+     82000   7.0004402            444  -0              1.288053     
+     83000   7.0882632            444  -0              1.303761     
+     84000   7.176153             444  -0              1.3194689    
+     85000   7.2980017            888  -0              1.3351769    
+     86000   7.4665034            888  -0              1.3508848    
+     87000   7.634481             888  -0              1.3665928    
+     88000   7.8021372            888  -0              1.3823008    
+     89000   7.9705032            888  -0              1.3980087    
+     90000   8.1395213            888  -0              1.4137167    
+     91000   8.3093436            888  -0              1.4294247    
+     92000   8.4791404            888  -0              1.4451326    
+     93000   8.6448257            888  -0              1.4608406    
+     94000   8.8096695            888  -0              1.4765485    
+     95000   8.9806056            888  -0              1.4922565    
+     96000   9.1479017            888  -0              1.5079645    
+     97000   9.3159102            888  -0              1.5236724    
+     98000   9.4817887            888  -0              1.5393804    
+     99000   9.6484134            888  -0              1.5550884    
+    100000   9.8145145            888  -0              1.5707963    
+    101000   9.9833565            888  -0              1.5865043    
+    102000   10.153126            888  -0              1.6022123    
+    103000   10.32344             888  -0              1.6179202    
+    104000   10.493544            888  -0              1.6336282    
+    105000   10.663787            888  -0              1.6493361    
+    106000   10.834335            888  -0              1.6650441    
+    107000   11.004695            888  -0              1.6807521    
+    108000   11.175239            888  -0              1.69646      
+    109000   11.350053            888  -0              1.712168     
+    110000   11.525953            888  -0              1.727876     
+    111000   11.702706            888  -0              1.7435839    
+    112000   11.880308            888  -0              1.7592919    
+    113000   12.058561            888  -0              1.7749998    
+    114000   12.236372            888  -0              1.7907078    
+    115000   12.414617            888  -0              1.8064158    
+    116000   12.592501            888  -0              1.8221237    
+    117000   12.770926            888  -0              1.8378317    
+    118000   12.949072            888  -0              1.8535397    
+    119000   13.128801            888  -0              1.8692476    
+    120000   13.311101            888  -0              1.8849556    
+    121000   13.489781            888  -0              1.9006636    
+    122000   13.669833            888  -0              1.9163715    
+    123000   13.85109             888  -0              1.9320795    
+    124000   14.032358            888  -0              1.9477874    
+    125000   14.213661            888  -0              1.9634954    
+    126000   14.393846            888  -0              1.9792034    
+    127000   14.574645            888  -0              1.9949113    
+    128000   14.755261            888  -0              2.0106193    
+    129000   14.939145            888  -0              2.0263273    
+    130000   15.123073            888  -0              2.0420352    
+    131000   15.303459            888  -0              2.0577432    
+    132000   15.484755            888  -0              2.0734512    
+    133000   15.665288            888  -0              2.0891591    
+    134000   15.845779            888  -0              2.1048671    
+    135000   16.026283            888  -0              2.120575     
+    136000   16.20857             888  -0              2.136283     
+    137000   16.39054             888  -0              2.151991     
+    138000   16.574105            888  -0              2.1676989    
+    139000   16.758949            888  -0              2.1834069    
+    140000   16.943594            888  -0              2.1991149    
+    141000   17.127119            888  -0              2.2148228    
+    142000   17.311688            888  -0              2.2305308    
+    143000   17.498924            888  -0              2.2462387    
+    144000   17.68621             888  -0              2.2619467    
+    145000   17.873463            888  -0              2.2776547    
+    146000   18.061679            888  -0              2.2933626    
+    147000   18.248264            888  -0              2.3090706    
+    148000   18.434172            888  -0              2.3247786    
+    149000   18.620894            888  -0              2.3404865    
+    150000   18.807222            888  -0              2.3561945    
+    151000   18.993959            888  -0              2.3719025    
+    152000   19.183597            888  -0              2.3876104    
+    153000   19.372979            888  -0              2.4033184    
+    154000   19.560741            888  -0              2.4190263    
+    155000   19.760386            888  -0              2.4347343    
+    156000   19.968774            888  -0              2.4504423    
+    157000   20.179252            888  -0              2.4661502    
+    158000   20.388599            888  -0              2.4818582    
+    159000   20.598976            888  -0              2.4975662    
+    160000   20.80891             888  -0              2.5132741    
+    161000   21.026202            888  -0              2.5289821    
+    162000   21.239367            888  -0              2.54469      
+    163000   21.452486            888  -0              2.560398     
+    164000   21.665343            888  -0              2.576106     
+    165000   21.879421            888  -0              2.5918139    
+    166000   22.093404            888  -0              2.6075219    
+    167000   22.307097            888  -0              2.6232299    
+    168000   22.521133            888  -0              2.6389378    
+    169000   22.735535            888  -0              2.6546458    
+    170000   22.968021           1000  -0              2.6703538    
+    171000   23.205371           1000  -0              2.6860617    
+    172000   23.44698            1000  -0              2.7017697    
+    173000   23.689107           1000  -0              2.7174776    
+    174000   23.930244           1000  -0              2.7331856    
+    175000   24.168568           1000  -0              2.7488936    
+    176000   24.405774           1000  -0              2.7646015    
+    177000   24.645769           1000  -0              2.7803095    
+    178000   24.886311           1000  -0              2.7960175    
+    179000   25.129675           1000  -0              2.8117254    
+    180000   25.375354           1000  -0              2.8274334    
+    181000   25.620074           1000  -0              2.8431414    
+    182000   25.867063           1000  -0              2.8588493    
+    183000   26.111737           1000  -0              2.8745573    
+    184000   26.356693           1000  -0              2.8902652    
+    185000   26.601965           1000  -0              2.9059732    
+    186000   26.847594           1000  -0              2.9216812    
+    187000   27.09479            1000  -0              2.9373891    
+    188000   27.343645           1000  -0              2.9530971    
+    189000   27.593252           1000  -0              2.9688051    
+    190000   27.84598            1000  -0              2.984513     
+    191000   28.097785           1000  -0              3.000221     
+    192000   28.347653           1000  -0              3.0159289    
+    193000   28.588968           1000  -0              3.0316369    
+    194000   28.82728            1000  -0              3.0473449    
+    195000   29.066565           1000  -0              3.0630528    
+    196000   29.309153           1000  -0              3.0787608    
+    197000   29.894236           1000  -0              3.0944688    
+    198000   30.138713           1000  -0              3.1101767    
+    199000   30.381879           1000  -0              3.1258847    
+    200000   30.627512           1000  -0              3.1415927    
+Loop time of 30.6275 on 1 procs for 200000 steps with 1000 atoms
+
+Performance: 26659.225 tau/day, 6530.072 timesteps/s, 6.530 Matom-step/s
+97.2% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.4017     | 2.4017     | 2.4017     |   0.0 |  7.84
+Neigh   | 0.038916   | 0.038916   | 0.038916   |   0.0 |  0.13
+Comm    | 0.35872    | 0.35872    | 0.35872    |   0.0 |  1.17
+Output  | 0.78641    | 0.78641    | 0.78641    |   0.0 |  2.57
+Modify  | 26.719     | 26.719     | 26.719     |   0.0 | 87.24
+Other   |            | 0.3225     |            |       |  1.05
+
+Nlocal:           1000 ave        1000 max        1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            186 ave         186 max         186 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:           3782 ave        3782 max        3782 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3782
+Ave neighs/atom = 3.782
+Neighbor list builds = 200
+Dangerous builds = 0
+unfix 		ins
+run		200000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
+   Step          CPU          Atoms        KinEng        v_theta    
+    200000   0                   1000   1.0680935      3.1415927    
+    201000   0.23768219          1000   1.0599937      3.1573006    
+    202000   0.47603693          1000   1.0366355      3.1730086    
+    203000   0.71459797          1000   1.0189286      3.1887165    
+    204000   0.95145301          1000   1.001478       3.2044245    
+    205000   1.1869146           1000   0.99637635     3.2201325    
+    206000   1.4249684           1000   0.99361197     3.2358404    
+    207000   1.6635344           1000   0.99529657     3.2515484    
+    208000   1.8992251           1000   0.98997171     3.2672564    
+    209000   2.1484862           1000   0.97666133     3.2829643    
+    210000   2.4012768           1000   0.97683679     3.2986723    
+    211000   2.6554877           1000   0.98150752     3.3143802    
+    212000   2.9093673           1000   0.97585316     3.3300882    
+    213000   3.161481            1000   0.97389688     3.3457962    
+    214000   3.4184197           1000   0.96426468     3.3615041    
+    215000   3.6711643           1000   0.96552353     3.3772121    
+    216000   3.9243061           1000   0.97713174     3.3929201    
+    217000   4.1757021           1000   0.97062546     3.408628     
+    218000   4.4291788           1000   0.97111212     3.424336     
+    219000   4.6819445           1000   0.97645659     3.440044     
+    220000   4.9376967           1000   0.98148797     3.4557519    
+    221000   5.1883947           1000   0.97386268     3.4714599    
+    222000   5.4387287           1000   0.97322415     3.4871678    
+    223000   5.6878448           1000   0.95781163     3.5028758    
+    224000   5.9358535           1000   0.93919542     3.5185838    
+    225000   6.1822635           1000   0.9313702      3.5342917    
+    226000   6.4302601           1000   0.92788207     3.5499997    
+    227000   6.6795172           1000   0.91026919     3.5657077    
+    228000   6.9286832           1000   0.89557479     3.5814156    
+    229000   7.1797845           1000   0.89173643     3.5971236    
+    230000   7.432965            1000   0.89292723     3.6128316    
+    231000   7.6848123           1000   0.89944536     3.6285395    
+    232000   7.9361745           1000   0.89319113     3.6442475    
+    233000   8.1896078           1000   0.89273543     3.6599554    
+    234000   8.4447838           1000   0.87360829     3.6756634    
+    235000   8.7028153           1000   0.86841591     3.6913714    
+    236000   8.9582068           1000   0.86559907     3.7070793    
+    237000   9.2150326           1000   0.86231762     3.7227873    
+    238000   9.4701361           1000   0.85170772     3.7384953    
+    239000   9.7272256           1000   0.85616849     3.7542032    
+    240000   9.985268            1000   0.86809668     3.7699112    
+    241000   10.243685           1000   0.88066532     3.7856191    
+    242000   10.50579            1000   0.89440189     3.8013271    
+    243000   10.768046           1000   0.8939512      3.8170351    
+    244000   11.030389           1000   0.8963829      3.832743     
+    245000   11.29267            1000   0.88074176     3.848451     
+    246000   11.553505           1000   0.8733699      3.864159     
+    247000   11.81124            1000   0.86130993     3.8798669    
+    248000   12.068927           1000   0.86035503     3.8955749    
+    249000   12.326723           1000   0.84878437     3.9112829    
+    250000   12.584681           1000   0.83989297     3.9269908    
+    251000   12.841147           1000   0.82781463     3.9426988    
+    252000   13.101351           1000   0.8142641      3.9584067    
+    253000   13.361975           1000   0.80683745     3.9741147    
+    254000   13.621901           1000   0.809379       3.9898227    
+    255000   13.879382           1000   0.81147846     4.0055306    
+    256000   14.136754           1000   0.79574281     4.0212386    
+    257000   14.393097           1000   0.78339098     4.0369466    
+    258000   14.65084            1000   0.7799887      4.0526545    
+    259000   14.909563           1000   0.7848995      4.0683625    
+    260000   15.171732           1000   0.78284201     4.0840704    
+    261000   15.434923           1000   0.7776263      4.0997784    
+    262000   15.699673           1000   0.77405185     4.1154864    
+    263000   15.964731           1000   0.78130382     4.1311943    
+    264000   16.231068           1000   0.81006815     4.1469023    
+    265000   16.494447           1000   0.79467298     4.1626103    
+    266000   16.757296           1000   0.78592963     4.1783182    
+    267000   17.020773           1000   0.76857233     4.1940262    
+    268000   17.281914           1000   0.76483523     4.2097342    
+    269000   17.543254           1000   0.76549297     4.2254421    
+    270000   17.807266           1000   0.75564385     4.2411501    
+    271000   18.083451           1000   0.75445102     4.256858     
+    272000   18.34927            1000   0.7514406      4.272566     
+    273000   18.6133             1000   0.75170218     4.288274     
+    274000   18.874318           1000   0.76454717     4.3039819    
+    275000   19.137188           1000   0.75991671     4.3196899    
+    276000   19.398218           1000   0.75817752     4.3353979    
+    277000   19.65797            1000   0.7621338      4.3511058    
+    278000   19.917364           1000   0.77239256     4.3668138    
+    279000   20.178778           1000   0.7667469      4.3825218    
+    280000   20.441559           1000   0.75761494     4.3982297    
+    281000   20.704047           1000   0.74370218     4.4139377    
+    282000   20.967325           1000   0.734955       4.4296456    
+    283000   21.226371           1000   0.72783614     4.4453536    
+    284000   21.485188           1000   0.72349874     4.4610616    
+    285000   21.742828           1000   0.71585562     4.4767695    
+    286000   22.002099           1000   0.70846101     4.4924775    
+    287000   22.262387           1000   0.69307445     4.5081855    
+    288000   22.523992           1000   0.68469722     4.5238934    
+    289000   22.786885           1000   0.67892956     4.5396014    
+    290000   23.050769           1000   0.67872999     4.5553093    
+    291000   23.313704           1000   0.6820098      4.5710173    
+    292000   23.576713           1000   0.67663229     4.5867253    
+    293000   23.828165           1000   0.67477934     4.6024332    
+    294000   24.081047           1000   0.67452515     4.6181412    
+    295000   24.335392           1000   0.67341495     4.6338492    
+    296000   24.590438           1000   0.67888865     4.6495571    
+    297000   24.84277            1000   0.68373518     4.6652651    
+    298000   25.097993           1000   0.68612329     4.6809731    
+    299000   25.355621           1000   0.68169877     4.696681     
+    300000   25.612938           1000   0.68602699     4.712389     
+    301000   25.866694           1000   0.68485644     4.7280969    
+    302000   26.120968           1000   0.68101185     4.7438049    
+    303000   26.374411           1000   0.67663031     4.7595129    
+    304000   26.628686           1000   0.67771638     4.7752208    
+    305000   26.881546           1000   0.67525788     4.7909288    
+    306000   27.163762           1000   0.6709689      4.8066368    
+    307000   27.421347           1000   0.68328286     4.8223447    
+    308000   27.674664           1000   0.70273998     4.8380527    
+    309000   27.937573           1000   0.70461978     4.8537606    
+    310000   28.206728           1000   0.70307737     4.8694686    
+    311000   28.473159           1000   0.70087936     4.8851766    
+    312000   28.739452           1000   0.70449303     4.9008845    
+    313000   29.001716           1000   0.71030367     4.9165925    
+    314000   29.267562           1000   0.71113177     4.9323005    
+    315000   29.533541           1000   0.71089537     4.9480084    
+    316000   29.798996           1000   0.70713116     4.9637164    
+    317000   30.068605           1000   0.71002087     4.9794244    
+    318000   30.339303           1000   0.71804737     4.9951323    
+    319000   30.609227           1000   0.71925831     5.0108403    
+    320000   30.879193           1000   0.72835371     5.0265482    
+    321000   31.147328           1000   0.7236586      5.0422562    
+    322000   31.413246           1000   0.71432128     5.0579642    
+    323000   31.675418           1000   0.70905325     5.0736721    
+    324000   31.938939           1000   0.71323674     5.0893801    
+    325000   32.20437            1000   0.72466784     5.1050881    
+    326000   32.471213           1000   0.72956158     5.120796     
+    327000   32.739168           1000   0.74478918     5.136504     
+    328000   33.005983           1000   0.74404284     5.152212     
+    329000   33.273193           1000   0.74051597     5.1679199    
+    330000   33.541489           1000   0.73438585     5.1836279    
+    331000   33.805988           1000   0.73023911     5.1993358    
+    332000   34.071435           1000   0.7373459      5.2150438    
+    333000   34.337809           1000   0.73137848     5.2307518    
+    334000   34.602061           1000   0.72917991     5.2464597    
+    335000   34.87065            1000   0.72945658     5.2621677    
+    336000   35.140112           1000   0.72046325     5.2778757    
+    337000   35.411283           1000   0.72224629     5.2935836    
+    338000   35.681774           1000   0.72177721     5.3092916    
+    339000   35.952034           1000   0.72852277     5.3249995    
+    340000   36.220116           1000   0.73244024     5.3407075    
+    341000   36.484799           1000   0.74123436     5.3564155    
+    342000   36.752429           1000   0.74117339     5.3721234    
+    343000   37.019401           1000   0.74360263     5.3878314    
+    344000   37.284441           1000   0.74998018     5.4035394    
+    345000   37.548209           1000   0.75026985     5.4192473    
+    346000   37.812297           1000   0.74415875     5.4349553    
+    347000   38.078351           1000   0.73219169     5.4506633    
+    348000   38.343692           1000   0.72316753     5.4663712    
+    349000   38.60829            1000   0.71747804     5.4820792    
+    350000   38.873334           1000   0.72055215     5.4977871    
+    351000   39.135591           1000   0.71525775     5.5134951    
+    352000   39.397948           1000   0.7157435      5.5292031    
+    353000   39.65874            1000   0.71883293     5.544911     
+    354000   39.921649           1000   0.72106381     5.560619     
+    355000   40.184118           1000   0.7126019      5.576327     
+    356000   40.44828            1000   0.70018005     5.5920349    
+    357000   40.711808           1000   0.6948238      5.6077429    
+    358000   40.974553           1000   0.70261087     5.6234508    
+    359000   41.240667           1000   0.70651692     5.6391588    
+    360000   41.508869           1000   0.71812614     5.6548668    
+    361000   41.775889           1000   0.72247116     5.6705747    
+    362000   42.044747           1000   0.73675936     5.6862827    
+    363000   42.311154           1000   0.75136966     5.7019907    
+    364000   42.577458           1000   0.75745313     5.7176986    
+    365000   42.846131           1000   0.7541109      5.7334066    
+    366000   43.113639           1000   0.75340643     5.7491146    
+    367000   43.3804             1000   0.74817232     5.7648225    
+    368000   43.644839           1000   0.73555712     5.7805305    
+    369000   43.907875           1000   0.72911144     5.7962384    
+    370000   44.173474           1000   0.72223387     5.8119464    
+    371000   44.435762           1000   0.72012879     5.8276544    
+    372000   44.698339           1000   0.72050435     5.8433623    
+    373000   44.96325            1000   0.72789287     5.8590703    
+    374000   45.228536           1000   0.74234609     5.8747783    
+    375000   45.49447            1000   0.74808952     5.8904862    
+    376000   45.76007            1000   0.74096035     5.9061942    
+    377000   46.027203           1000   0.74052775     5.9219022    
+    378000   46.294627           1000   0.74206885     5.9376101    
+    379000   46.567974           1000   0.74385723     5.9533181    
+    380000   46.837323           1000   0.74901717     5.969026     
+    381000   47.104723           1000   0.760668       5.984734     
+    382000   47.37249            1000   0.76622105     6.000442     
+    383000   47.642871           1000   0.77784236     6.0161499    
+    384000   47.913238           1000   0.78443266     6.0318579    
+    385000   48.179637           1000   0.77604024     6.0475659    
+    386000   48.444304           1000   0.76126822     6.0632738    
+    387000   48.708424           1000   0.74932674     6.0789818    
+    388000   48.972518           1000   0.7394025      6.0946897    
+    389000   49.236663           1000   0.73446106     6.1103977    
+    390000   49.502321           1000   0.73226431     6.1261057    
+    391000   49.772781           1000   0.72676072     6.1418136    
+    392000   50.047483           1000   0.7283395      6.1575216    
+    393000   50.308297           1000   0.7289238      6.1732296    
+    394000   50.564792           1000   0.72479408     6.1889375    
+    395000   50.819957           1000   0.71014812     6.2046455    
+    396000   51.078032           1000   0.70351995     6.2203535    
+    397000   51.336319           1000   0.70221306     6.2360614    
+    398000   51.593057           1000   0.70748482     6.2517694    
+    399000   51.853527           1000   0.7046252      6.2674773    
+    400000   52.1092             1000   0.70581734     6.2831853    
+Loop time of 52.1092 on 1 procs for 200000 steps with 1000 atoms
+
+Performance: 15669.134 tau/day, 3838.093 timesteps/s, 3.838 Matom-step/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 7.7952     | 7.7952     | 7.7952     |   0.0 | 14.96
+Neigh   | 0.062504   | 0.062504   | 0.062504   |   0.0 |  0.12
+Comm    | 1.0937     | 1.0937     | 1.0937     |   0.0 |  2.10
+Output  | 0.0038447  | 0.0038447  | 0.0038447  |   0.0 |  0.01
+Modify  | 42.69      | 42.69      | 42.69      |   0.0 | 81.92
+Other   |            | 0.4642     |            |       |  0.89
+
+Nlocal:           1000 ave        1000 max        1000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            285 ave         285 max         285 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:           5094 ave        5094 max        5094 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 5094
+Ave neighs/atom = 5.094
+Neighbor list builds = 158
+Dangerous builds = 0
+Total wall time: 0:01:22
diff --git a/examples/granregion/log.27Jun24.granregion.mixer.g++.4 b/examples/granregion/log.27Jun24.granregion.mixer.g++.4
new file mode 100644
index 0000000000..f67f111bac
--- /dev/null
+++ b/examples/granregion/log.27Jun24.granregion.mixer.g++.4
@@ -0,0 +1,642 @@
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
+variable	name string mixer
+
+thermo_modify	flush yes
+variable	seed equal 14314
+
+###############################################
+# Particle parameters
+################################################
+
+variable	rlo equal 0.3
+variable	rhi equal 0.6
+variable	dlo equal 2.0*${rlo}
+variable	dlo equal 2.0*0.3
+variable	dhi equal 2.0*${rhi}
+variable	dhi equal 2.0*0.6
+variable 	skin equal ${rhi}
+variable 	skin equal 0.6
+
+variable	coeffRes equal 0.1
+variable	coeffFric equal 0.5
+
+variable	kn equal 10^5
+variable	kt equal 0.2*${kn}
+variable	kt equal 0.2*100000
+
+variable	gravity equal 1.0
+variable	density equal 1.0
+
+variable	min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
+variable	min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
+variable	min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
+variable	a equal (-2.0*log(${coeffRes})/PI)^2
+variable	a equal (-2.0*log(0.1)/PI)^2
+variable        gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
+variable        gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
+variable        gamma_t equal ${gamma_n}*0.5
+variable        gamma_t equal 806.699778405191*0.5
+
+variable	tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
+variable	tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
+variable	tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
+
+variable	dt equal ${tcol}*0.02
+variable	dt equal 0.00236257621510454*0.02
+timestep	${dt}
+timestep	4.72515243020908e-05
+
+###############################################
+
+variable	dumpfreq equal 1000
+variable	logfreq equal 1000
+
+newton 		on
+atom_style	sphere
+
+boundary	p p f
+
+region		boxreg block 0 20 0 20 0 20
+create_box	1 boxreg
+Created orthogonal box = (0 0 0) to (20 20 20)
+  1 by 2 by 2 MPI processor grid
+
+pair_style	gran/hertz/history 		${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
+pair_style	gran/hertz/history 		100000 20000 806.699778405191 403.349889202595 0.5 1
+pair_coeff	* *
+
+neighbor        ${skin} multi
+neighbor        0.6 multi
+thermo 		${logfreq}
+thermo 		1000
+
+comm_style	brick
+comm_modify 	mode multi group all vel yes
+balance		1.1 shift xyz 20 1.1
+Balancing ...
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 20, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair gran/hertz/history, perpetual
+      attributes: half, newton on, size, history
+      pair build: half/size/multi/atomonly/newton
+      stencil: half/multi/3d
+      bin: multi
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+fix		bal all balance 10000 1.1 shift xyz 20 1.01
+
+####################### Options specific to pouring #########################
+
+region	     	insreg cylinder z 10 10 8 10 18 side in units box
+region	    	cylreg cylinder z 10 10 10 0 20 side in units box
+
+variable	theta equal (step/400000)*2*PI
+
+region          b1 block 2 18 9 11 0 4 side out                 rotate v_theta 10 10 0 0 0 1 units box
+region          b2 block 9 11 2 18 0 3.99999 side out                 rotate v_theta 10 10 0 0 0 1 units box
+
+region		mixer intersect 3 cylreg b1 b2 side in
+
+fix		grav all gravity ${gravity} vector 0 0 -1
+fix		grav all gravity 1 vector 0 0 -1
+fix		1 all nve/sphere
+
+fix		mixwall all wall/gran/region hertz/history                 ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
+fix		mixwall all wall/gran/region hertz/history                 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
+
+fix		ins all pour 1000 1 42424 region insreg 		diam range ${dlo} ${dhi} dens ${density} ${density}
+fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 ${dhi} dens ${density} ${density}
+fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens ${density} ${density}
+fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens 1 ${density}
+fix		ins all pour 1000 1 42424 region insreg 		diam range 0.6 1.2 dens 1 1
+
+#dump		1 all custom ${dumpfreq} ${name}_pour.dump #		id type mass diameter x y z
+
+#dump		2 all image 4000 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30 zoom 1.5 #                box no 0.0 axes no 0.0 0.0
+#dump_modify	2 pad 6
+
+thermo_style	custom step cpu atoms ke v_theta
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:904)
+thermo_modify	flush yes lost warn
+
+run		200000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 444 every 84653 steps, 1000 by step 169307
+Per MPI rank memory allocation (min/avg/max) = 5.816 | 5.816 | 5.816 Mbytes
+   Step          CPU          Atoms        KinEng        v_theta    
+         0   0                      0  -0              0            
+      1000   0.088111932          444  -0              0.015707963  
+      2000   0.14514013           444  -0              0.031415927  
+      3000   0.19901283           444  -0              0.04712389   
+      4000   0.25271154           444  -0              0.062831853  
+      5000   0.30627277           444  -0              0.078539816  
+      6000   0.35966654           444  -0              0.09424778   
+      7000   0.41280835           444  -0              0.10995574   
+      8000   0.46584491           444  -0              0.12566371   
+      9000   0.51843618           444  -0              0.14137167   
+     10000   0.57151612           444  -0              0.15707963   
+     11000   0.61192936           444  -0              0.1727876    
+     12000   0.65265862           444  -0              0.18849556   
+     13000   0.69377116           444  -0              0.20420352   
+     14000   0.73526123           444  -0              0.21991149   
+     15000   0.77783987           444  -0              0.23561945   
+     16000   0.82128542           444  -0              0.25132741   
+     17000   0.86603751           444  -0              0.26703538   
+     18000   0.90981059           444  -0              0.28274334   
+     19000   0.95383173           444  -0              0.2984513    
+     20000   0.99782061           444  -0              0.31415927   
+     21000   1.0370303            444  -0              0.32986723   
+     22000   1.0764103            444  -0              0.34557519   
+     23000   1.1154891            444  -0              0.36128316   
+     24000   1.1549694            444  -0              0.37699112   
+     25000   1.1953727            444  -0              0.39269908   
+     26000   1.2364474            444  -0              0.40840704   
+     27000   1.2777508            444  -0              0.42411501   
+     28000   1.3195763            444  -0              0.43982297   
+     29000   1.3618971            444  -0              0.45553093   
+     30000   1.404607             444  -0              0.4712389    
+     31000   1.4428952            444  -0              0.48694686   
+     32000   1.4818254            444  -0              0.50265482   
+     33000   1.5205701            444  -0              0.51836279   
+     34000   1.559401             444  -0              0.53407075   
+     35000   1.5987318            444  -0              0.54977871   
+     36000   1.6379014            444  -0              0.56548668   
+     37000   1.6781504            444  -0              0.58119464   
+     38000   1.7190533            444  -0              0.5969026    
+     39000   1.7604269            444  -0              0.61261057   
+     40000   1.8019216            444  -0              0.62831853   
+     41000   1.8402535            444  -0              0.64402649   
+     42000   1.8791646            444  -0              0.65973446   
+     43000   1.9188237            444  -0              0.67544242   
+     44000   1.9584939            444  -0              0.69115038   
+     45000   1.9992043            444  -0              0.70685835   
+     46000   2.04024              444  -0              0.72256631   
+     47000   2.0814641            444  -0              0.73827427   
+     48000   2.123407             444  -0              0.75398224   
+     49000   2.165223             444  -0              0.7696902    
+     50000   2.2074047            444  -0              0.78539816   
+     51000   2.2456301            444  -0              0.80110613   
+     52000   2.2839661            444  -0              0.81681409   
+     53000   2.3227369            444  -0              0.83252205   
+     54000   2.3618801            444  -0              0.84823002   
+     55000   2.401451             444  -0              0.86393798   
+     56000   2.4414565            444  -0              0.87964594   
+     57000   2.4813918            444  -0              0.89535391   
+     58000   2.5221831            444  -0              0.91106187   
+     59000   2.5637488            444  -0              0.92676983   
+     60000   2.6055953            444  -0              0.9424778    
+     61000   2.6456326            444  -0              0.95818576   
+     62000   2.6857299            444  -0              0.97389372   
+     63000   2.7259082            444  -0              0.98960169   
+     64000   2.7665767            444  -0              1.0053096    
+     65000   2.8082755            444  -0              1.0210176    
+     66000   2.8503373            444  -0              1.0367256    
+     67000   2.8938769            444  -0              1.0524335    
+     68000   2.9373604            444  -0              1.0681415    
+     69000   2.9810674            444  -0              1.0838495    
+     70000   3.0246587            444  -0              1.0995574    
+     71000   3.0655215            444  -0              1.1152654    
+     72000   3.1075971            444  -0              1.1309734    
+     73000   3.1497688            444  -0              1.1466813    
+     74000   3.1915941            444  -0              1.1623893    
+     75000   3.2352454            444  -0              1.1780972    
+     76000   3.2799164            444  -0              1.1938052    
+     77000   3.3245184            444  -0              1.2095132    
+     78000   3.3693626            444  -0              1.2252211    
+     79000   3.4144403            444  -0              1.2409291    
+     80000   3.4609593            444  -0              1.2566371    
+     81000   3.5037956            444  -0              1.272345     
+     82000   3.5460391            444  -0              1.288053     
+     83000   3.5890988            444  -0              1.303761     
+     84000   3.6329781            444  -0              1.3194689    
+     85000   3.6969324            888  -0              1.3351769    
+     86000   3.7764618            888  -0              1.3508848    
+     87000   3.855693             888  -0              1.3665928    
+     88000   3.9341142            888  -0              1.3823008    
+     89000   4.0125134            888  -0              1.3980087    
+     90000   4.0915705            888  -0              1.4137167    
+     91000   4.1526623            888  -0              1.4294247    
+     92000   4.2142478            888  -0              1.4451326    
+     93000   4.2776631            888  -0              1.4608406    
+     94000   4.3413071            888  -0              1.4765485    
+     95000   4.4047448            888  -0              1.4922565    
+     96000   4.4682904            888  -0              1.5079645    
+     97000   4.5328349            888  -0              1.5236724    
+     98000   4.5968674            888  -0              1.5393804    
+     99000   4.6612212            888  -0              1.5550884    
+    100000   4.7263166            888  -0              1.5707963    
+    101000   4.7899218            888  -0              1.5865043    
+    102000   4.8548615            888  -0              1.6022123    
+    103000   4.9201477            888  -0              1.6179202    
+    104000   4.9848694            888  -0              1.6336282    
+    105000   5.0511867            888  -0              1.6493361    
+    106000   5.1167808            888  -0              1.6650441    
+    107000   5.1831053            888  -0              1.6807521    
+    108000   5.250398             888  -0              1.69646      
+    109000   5.3169814            888  -0              1.712168     
+    110000   5.3857277            888  -0              1.727876     
+    111000   5.4527691            888  -0              1.7435839    
+    112000   5.5214505            888  -0              1.7592919    
+    113000   5.5892604            888  -0              1.7749998    
+    114000   5.6579089            888  -0              1.7907078    
+    115000   5.7279007            888  -0              1.8064158    
+    116000   5.7971602            888  -0              1.8221237    
+    117000   5.867895             888  -0              1.8378317    
+    118000   5.9400645            888  -0              1.8535397    
+    119000   6.0117635            888  -0              1.8692476    
+    120000   6.0851132            888  -0              1.8849556    
+    121000   6.1539323            888  -0              1.9006636    
+    122000   6.2231605            888  -0              1.9163715    
+    123000   6.2930557            888  -0              1.9320795    
+    124000   6.3632912            888  -0              1.9477874    
+    125000   6.4336358            888  -0              1.9634954    
+    126000   6.5042786            888  -0              1.9792034    
+    127000   6.5747889            888  -0              1.9949113    
+    128000   6.6452984            888  -0              2.0106193    
+    129000   6.7169482            888  -0              2.0263273    
+    130000   6.7865487            888  -0              2.0420352    
+    131000   6.8576956            888  -0              2.0577432    
+    132000   6.9296299            888  -0              2.0734512    
+    133000   7.0024987            888  -0              2.0891591    
+    134000   7.0753126            888  -0              2.1048671    
+    135000   7.1492322            888  -0              2.120575     
+    136000   7.2243825            888  -0              2.136283     
+    137000   7.3005224            888  -0              2.151991     
+    138000   7.378849             888  -0              2.1676989    
+    139000   7.4574391            888  -0              2.1834069    
+    140000   7.5370788            888  -0              2.1991149    
+    141000   7.6104683            888  -0              2.2148228    
+    142000   7.6840599            888  -0              2.2305308    
+    143000   7.7594508            888  -0              2.2462387    
+    144000   7.8338839            888  -0              2.2619467    
+    145000   7.9104471            888  -0              2.2776547    
+    146000   7.9862744            888  -0              2.2933626    
+    147000   8.0621903            888  -0              2.3090706    
+    148000   8.1403104            888  -0              2.3247786    
+    149000   8.2192751            888  -0              2.3404865    
+    150000   8.2988877            888  -0              2.3561945    
+    151000   8.3771585            888  -0              2.3719025    
+    152000   8.4559615            888  -0              2.3876104    
+    153000   8.5340116            888  -0              2.4033184    
+    154000   8.612764             888  -0              2.4190263    
+    155000   8.6925848            888  -0              2.4347343    
+    156000   8.7739307            888  -0              2.4504423    
+    157000   8.8541471            888  -0              2.4661502    
+    158000   8.9371669            888  -0              2.4818582    
+    159000   9.0204947            888  -0              2.4975662    
+    160000   9.1037153            888  -0              2.5132741    
+    161000   9.1860231            888  -0              2.5289821    
+    162000   9.2695251            888  -0              2.54469      
+    163000   9.3537318            888  -0              2.560398     
+    164000   9.4396954            888  -0              2.576106     
+    165000   9.5265215            888  -0              2.5918139    
+    166000   9.6140047            888  -0              2.6075219    
+    167000   9.7019854            888  -0              2.6232299    
+    168000   9.7918781            888  -0              2.6389378    
+    169000   9.8831043            888  -0              2.6546458    
+    170000   9.9785874           1000  -0              2.6703538    
+    171000   10.073548           1000  -0              2.6860617    
+    172000   10.164183           1000  -0              2.7017697    
+    173000   10.256327           1000  -0              2.7174776    
+    174000   10.353455           1000  -0              2.7331856    
+    175000   10.451392           1000  -0              2.7488936    
+    176000   10.549792           1000  -0              2.7646015    
+    177000   10.648615           1000  -0              2.7803095    
+    178000   10.747357           1000  -0              2.7960175    
+    179000   10.84476            1000  -0              2.8117254    
+    180000   10.942242           1000  -0              2.8274334    
+    181000   11.040635           1000  -0              2.8431414    
+    182000   11.139273           1000  -0              2.8588493    
+    183000   11.239382           1000  -0              2.8745573    
+    184000   11.339673           1000  -0              2.8902652    
+    185000   11.441311           1000  -0              2.9059732    
+    186000   11.543812           1000  -0              2.9216812    
+    187000   11.64542            1000  -0              2.9373891    
+    188000   11.74731            1000  -0              2.9530971    
+    189000   11.850149           1000  -0              2.9688051    
+    190000   11.952154           1000  -0              2.984513     
+    191000   12.055857           1000  -0              3.000221     
+    192000   12.158418           1000  -0              3.0159289    
+    193000   12.261926           1000  -0              3.0316369    
+    194000   12.364315           1000  -0              3.0473449    
+    195000   12.466776           1000  -0              3.0630528    
+    196000   12.568419           1000  -0              3.0787608    
+    197000   12.670258           1000  -0              3.0944688    
+    198000   12.771091           1000  -0              3.1101767    
+    199000   12.873654           1000  -0              3.1258847    
+    200000   12.976411           1000  -0              3.1415927    
+Loop time of 12.9764 on 4 procs for 200000 steps with 1000 atoms
+
+Performance: 62922.248 tau/day, 15412.556 timesteps/s, 15.413 Matom-step/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.35493    | 0.65797    | 0.98979    |  36.8 |  5.07
+Neigh   | 0.0084865  | 0.011137   | 0.013852   |   2.4 |  0.09
+Comm    | 3.7509     | 4.2375     | 4.7882     |  23.1 | 32.66
+Output  | 0.0027947  | 0.0036594  | 0.0042822  |   0.9 |  0.03
+Modify  | 5.6694     | 6.3746     | 7.0279     |  24.5 | 49.12
+Other   |            | 1.692      |            |       | 13.04
+
+Nlocal:            250 ave         260 max         242 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+Nghost:         279.25 ave         325 max         232 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Neighs:         939.75 ave        1397 max         509 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 3759
+Ave neighs/atom = 3.759
+Neighbor list builds = 201
+Dangerous builds = 0
+unfix 		ins
+run		200000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.88 | 11.89 Mbytes
+   Step          CPU          Atoms        KinEng        v_theta    
+    200000   0                   1000   1.0071568      3.1415927    
+    201000   0.093433184         1000   1.0036239      3.1573006    
+    202000   0.18902203          1000   0.99846844     3.1730086    
+    203000   0.28432792          1000   0.98236169     3.1887165    
+    204000   0.38011419          1000   0.98625572     3.2044245    
+    205000   0.47468558          1000   0.9893407      3.2201325    
+    206000   0.56918796          1000   1.0012123      3.2358404    
+    207000   0.66393867          1000   1.0231892      3.2515484    
+    208000   0.75739212          1000   1.0265912      3.2672564    
+    209000   0.85184147          1000   1.0190202      3.2829643    
+    210000   0.94643219          1000   1.0267754      3.2986723    
+    211000   1.0419472           1000   1.0186847      3.3143802    
+    212000   1.1365263           1000   1.0159848      3.3300882    
+    213000   1.232359            1000   0.99326329     3.3457962    
+    214000   1.3262519           1000   0.97263135     3.3615041    
+    215000   1.4200243           1000   0.97246409     3.3772121    
+    216000   1.5161944           1000   0.96000626     3.3929201    
+    217000   1.6118944           1000   0.95730432     3.408628     
+    218000   1.7110719           1000   0.95605591     3.424336     
+    219000   1.8103017           1000   0.94983        3.440044     
+    220000   1.9104019           1000   0.95291888     3.4557519    
+    221000   2.0104337           1000   0.93612997     3.4714599    
+    222000   2.1116636           1000   0.93414081     3.4871678    
+    223000   2.2119333           1000   0.93321246     3.5028758    
+    224000   2.3141              1000   0.93026943     3.5185838    
+    225000   2.4159209           1000   0.930478       3.5342917    
+    226000   2.5183511           1000   0.92909096     3.5499997    
+    227000   2.6187905           1000   0.92308495     3.5657077    
+    228000   2.7162318           1000   0.91075986     3.5814156    
+    229000   2.8156901           1000   0.9006662      3.5971236    
+    230000   2.9175496           1000   0.88869212     3.6128316    
+    231000   3.0178436           1000   0.8877611      3.6285395    
+    232000   3.1199496           1000   0.89409636     3.6442475    
+    233000   3.2221471           1000   0.90866091     3.6599554    
+    234000   3.3254883           1000   0.90454601     3.6756634    
+    235000   3.4290048           1000   0.89408327     3.6913714    
+    236000   3.5311688           1000   0.8881044      3.7070793    
+    237000   3.6334192           1000   0.89322168     3.7227873    
+    238000   3.7368611           1000   0.89018045     3.7384953    
+    239000   3.8423369           1000   0.88771268     3.7542032    
+    240000   3.9476493           1000   0.88957717     3.7699112    
+    241000   4.0539657           1000   0.89362036     3.7856191    
+    242000   4.16111             1000   0.90967472     3.8013271    
+    243000   4.2703542           1000   0.91366381     3.8170351    
+    244000   4.3773387           1000   0.9150959      3.832743     
+    245000   4.4845495           1000   0.92725789     3.848451     
+    246000   4.5930315           1000   0.93024722     3.864159     
+    247000   4.7046291           1000   0.93297974     3.8798669    
+    248000   4.8170945           1000   0.94755869     3.8955749    
+    249000   4.9268016           1000   0.94761679     3.9112829    
+    250000   5.0368647           1000   0.92701064     3.9269908    
+    251000   5.1471839           1000   0.91365252     3.9426988    
+    252000   5.2579805           1000   0.90918381     3.9584067    
+    253000   5.3685628           1000   0.90612685     3.9741147    
+    254000   5.4809889           1000   0.90352142     3.9898227    
+    255000   5.5948165           1000   0.90421567     4.0055306    
+    256000   5.7098724           1000   0.90024688     4.0212386    
+    257000   5.8267005           1000   0.88540341     4.0369466    
+    258000   5.9410582           1000   0.87890423     4.0526545    
+    259000   6.0566794           1000   0.86833748     4.0683625    
+    260000   6.1707105           1000   0.85465694     4.0840704    
+    261000   6.2863098           1000   0.83941242     4.0997784    
+    262000   6.4015542           1000   0.81790404     4.1154864    
+    263000   6.5166913           1000   0.82284562     4.1311943    
+    264000   6.6306328           1000   0.80961447     4.1469023    
+    265000   6.7436467           1000   0.80567073     4.1626103    
+    266000   6.855163            1000   0.79577448     4.1783182    
+    267000   6.9684761           1000   0.78489106     4.1940262    
+    268000   7.0840143           1000   0.77348757     4.2097342    
+    269000   7.1995596           1000   0.76606696     4.2254421    
+    270000   7.3149459           1000   0.7649744      4.2411501    
+    271000   7.4296104           1000   0.76050309     4.256858     
+    272000   7.545919            1000   0.75378759     4.272566     
+    273000   7.6616623           1000   0.75633811     4.288274     
+    274000   7.7787912           1000   0.75703106     4.3039819    
+    275000   7.8956703           1000   0.75227453     4.3196899    
+    276000   8.0137649           1000   0.76003902     4.3353979    
+    277000   8.1334933           1000   0.76274661     4.3511058    
+    278000   8.2489616           1000   0.75888482     4.3668138    
+    279000   8.3645369           1000   0.75071875     4.3825218    
+    280000   8.4781847           1000   0.75454927     4.3982297    
+    281000   8.5925071           1000   0.75617824     4.4139377    
+    282000   8.7079255           1000   0.75230835     4.4296456    
+    283000   8.8225434           1000   0.75417571     4.4453536    
+    284000   8.9358224           1000   0.74559345     4.4610616    
+    285000   9.0494588           1000   0.73274661     4.4767695    
+    286000   9.1624226           1000   0.72385193     4.4924775    
+    287000   9.2738683           1000   0.72398899     4.5081855    
+    288000   9.3858476           1000   0.72009027     4.5238934    
+    289000   9.496472            1000   0.72026686     4.5396014    
+    290000   9.6064673           1000   0.72330145     4.5553093    
+    291000   9.7157088           1000   0.71630656     4.5710173    
+    292000   9.8251432           1000   0.71089192     4.5867253    
+    293000   9.9340203           1000   0.70584923     4.6024332    
+    294000   10.041427           1000   0.71350398     4.6181412    
+    295000   10.150066           1000   0.72781836     4.6338492    
+    296000   10.258912           1000   0.72285512     4.6495571    
+    297000   10.368299           1000   0.71649517     4.6652651    
+    298000   10.480058           1000   0.71132209     4.6809731    
+    299000   10.592962           1000   0.73602072     4.696681     
+    300000   10.706549           1000   0.74400837     4.712389     
+    301000   10.818871           1000   0.76618562     4.7280969    
+    302000   10.930873           1000   0.77476041     4.7438049    
+    303000   11.040635           1000   0.77124283     4.7595129    
+    304000   11.150729           1000   0.7625748      4.7752208    
+    305000   11.260184           1000   0.74979361     4.7909288    
+    306000   11.36913            1000   0.74515733     4.8066368    
+    307000   11.477137           1000   0.74302741     4.8223447    
+    308000   11.584107           1000   0.73732959     4.8380527    
+    309000   11.692852           1000   0.73368237     4.8537606    
+    310000   11.800777           1000   0.72374292     4.8694686    
+    311000   11.906901           1000   0.72107784     4.8851766    
+    312000   12.015001           1000   0.72944426     4.9008845    
+    313000   12.122634           1000   0.73958637     4.9165925    
+    314000   12.231473           1000   0.75160847     4.9323005    
+    315000   12.343728           1000   0.74419683     4.9480084    
+    316000   12.455114           1000   0.74652593     4.9637164    
+    317000   12.564048           1000   0.74933482     4.9794244    
+    318000   12.672355           1000   0.74200509     4.9951323    
+    319000   12.778931           1000   0.7346024      5.0108403    
+    320000   12.886067           1000   0.72806145     5.0265482    
+    321000   12.993743           1000   0.72147888     5.0422562    
+    322000   13.101955           1000   0.71460041     5.0579642    
+    323000   13.212177           1000   0.70255075     5.0736721    
+    324000   13.322528           1000   0.70640327     5.0893801    
+    325000   13.435038           1000   0.70643428     5.1050881    
+    326000   13.545443           1000   0.69751794     5.120796     
+    327000   13.657538           1000   0.69035108     5.136504     
+    328000   13.770475           1000   0.68068243     5.152212     
+    329000   13.883136           1000   0.69123492     5.1679199    
+    330000   13.995043           1000   0.70326515     5.1836279    
+    331000   14.109604           1000   0.70551726     5.1993358    
+    332000   14.222995           1000   0.70514444     5.2150438    
+    333000   14.336604           1000   0.71102045     5.2307518    
+    334000   14.44933            1000   0.71336747     5.2464597    
+    335000   14.56056            1000   0.70816388     5.2621677    
+    336000   14.67143            1000   0.69502472     5.2778757    
+    337000   14.783295           1000   0.69314289     5.2935836    
+    338000   14.893816           1000   0.68565794     5.3092916    
+    339000   15.005631           1000   0.67268053     5.3249995    
+    340000   15.119406           1000   0.68313196     5.3407075    
+    341000   15.233786           1000   0.68782815     5.3564155    
+    342000   15.349691           1000   0.6989326      5.3721234    
+    343000   15.466599           1000   0.694926       5.3878314    
+    344000   15.583585           1000   0.7006474      5.4035394    
+    345000   15.702299           1000   0.70783177     5.4192473    
+    346000   15.819367           1000   0.71334276     5.4349553    
+    347000   15.935892           1000   0.72917419     5.4506633    
+    348000   16.051074           1000   0.74315705     5.4663712    
+    349000   16.165316           1000   0.76731311     5.4820792    
+    350000   16.281794           1000   0.79761434     5.4977871    
+    351000   16.397615           1000   0.80447724     5.5134951    
+    352000   16.514271           1000   0.80118728     5.5292031    
+    353000   16.632427           1000   0.77990459     5.544911     
+    354000   16.750052           1000   0.76453299     5.560619     
+    355000   16.868875           1000   0.76538392     5.576327     
+    356000   16.985762           1000   0.76310698     5.5920349    
+    357000   17.103471           1000   0.75897095     5.6077429    
+    358000   17.223037           1000   0.75071115     5.6234508    
+    359000   17.340073           1000   0.74034801     5.6391588    
+    360000   17.457867           1000   0.72671924     5.6548668    
+    361000   17.57503            1000   0.72111017     5.6705747    
+    362000   17.69138            1000   0.71875181     5.6862827    
+    363000   17.808661           1000   0.71469706     5.7019907    
+    364000   17.925895           1000   0.70470493     5.7176986    
+    365000   18.042976           1000   0.70863047     5.7334066    
+    366000   18.162079           1000   0.70850561     5.7491146    
+    367000   18.283911           1000   0.71413452     5.7648225    
+    368000   18.407692           1000   0.71314184     5.7805305    
+    369000   18.53068            1000   0.71309549     5.7962384    
+    370000   18.652767           1000   0.71132937     5.8119464    
+    371000   18.772131           1000   0.70788039     5.8276544    
+    372000   18.892439           1000   0.71780071     5.8433623    
+    373000   19.012886           1000   0.72352571     5.8590703    
+    374000   19.132857           1000   0.71723739     5.8747783    
+    375000   19.25312            1000   0.71556941     5.8904862    
+    376000   19.372783           1000   0.70935312     5.9061942    
+    377000   19.493215           1000   0.71551157     5.9219022    
+    378000   19.614604           1000   0.7235163      5.9376101    
+    379000   19.735704           1000   0.73896421     5.9533181    
+    380000   19.856219           1000   0.74906169     5.969026     
+    381000   19.974782           1000   0.75303336     5.984734     
+    382000   20.093831           1000   0.75359492     6.000442     
+    383000   20.213075           1000   0.75579354     6.0161499    
+    384000   20.334366           1000   0.75178368     6.0318579    
+    385000   20.455027           1000   0.74412159     6.0475659    
+    386000   20.574847           1000   0.7360955      6.0632738    
+    387000   20.691183           1000   0.73461103     6.0789818    
+    388000   20.80664            1000   0.72496617     6.0946897    
+    389000   20.92229            1000   0.7219047      6.1103977    
+    390000   21.037387           1000   0.71837013     6.1261057    
+    391000   21.152412           1000   0.71495923     6.1418136    
+    392000   21.267451           1000   0.71436707     6.1575216    
+    393000   21.382024           1000   0.71447834     6.1732296    
+    394000   21.496952           1000   0.71334298     6.1889375    
+    395000   21.611699           1000   0.71510229     6.2046455    
+    396000   21.726328           1000   0.7121714      6.2203535    
+    397000   21.840614           1000   0.70818894     6.2360614    
+    398000   21.955122           1000   0.70059455     6.2517694    
+    399000   22.068714           1000   0.69960089     6.2674773    
+    400000   22.182962           1000   0.70261998     6.2831853    
+Loop time of 22.183 on 4 procs for 200000 steps with 1000 atoms
+
+Performance: 36807.772 tau/day, 9015.918 timesteps/s, 9.016 Matom-step/s
+95.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.1609     | 2.0592     | 2.957      |  61.9 |  9.28
+Neigh   | 0.013526   | 0.018287   | 0.022861   |   3.3 |  0.08
+Comm    | 7.707      | 8.9501     | 10.214     |  41.1 | 40.35
+Output  | 0.0027437  | 0.0039021  | 0.0045769  |   1.1 |  0.02
+Modify  | 7.9431     | 9.4082     | 10.711     |  40.5 | 42.41
+Other   |            | 1.743      |            |       |  7.86
+
+Nlocal:            250 ave         258 max         241 min
+Histogram: 1 0 0 0 1 0 0 1 0 1
+Nghost:            412 ave         492 max         332 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:         1258.5 ave        1588 max         953 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+
+Total # of neighbors = 5034
+Ave neighs/atom = 5.034
+Neighbor list builds = 159
+Dangerous builds = 0
+Total wall time: 0:00:35
diff --git a/examples/granular/log.28Mar23.pour.drum.g++.1 b/examples/granular/log.27Jun24.pour.drum.g++.1
similarity index 75%
rename from examples/granular/log.28Mar23.pour.drum.g++.1
rename to examples/granular/log.27Jun24.pour.drum.g++.1
index 4d6744101a..b634481bb3 100644
--- a/examples/granular/log.28Mar23.pour.drum.g++.1
+++ b/examples/granular/log.27Jun24.pour.drum.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (28 Mar 2023 - Development)
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
 # pour two types of particles (cohesive and non-cohesive) into cylinder
 # 'turn' cylinder by changing direction of gravity, then rotate it.
 # This simulates a rotating drum powder characterization experiment.
@@ -92,13 +92,11 @@ fix             ins1 all pour 2000 1 1234 region insreg diam range 0.5 ${dhi} de
 fix             ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
 fix             ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens}
 fix             ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 1
-Particle insertion: 9396 every 490 steps, 2000 by step 1
 fix             ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
 fix             ins2 all pour 2000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
 fix             ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
 fix             ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens}
 fix             ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 1
-Particle insertion: 9396 every 490 steps, 2000 by step 1
 
 comm_modify     vel yes
 
@@ -126,6 +124,8 @@ dynamic group delgroup defined
 
 run             2000
 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 9396 every 2449 steps, 2000 by step 1
+Particle insertion: 9396 every 2449 steps, 2000 by step 1
 Neighbor list info ...
   update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
@@ -135,7 +135,7 @@ Neighbor list info ...
   1 neighbor lists, perpetual/occasional/extra = 1 0 0
   (1) pair granular, perpetual
       attributes: half, newton on, size, history
-      pair build: half/size/bin/newton
+      pair build: half/size/bin/atomonly/newton
       stencil: half/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes
@@ -161,20 +161,20 @@ Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes
       1800        4000  -0              0            
       1900        4000  -0              0            
       2000        4000  -0              0            
-Loop time of 2.86367 on 1 procs for 2000 steps with 4000 atoms
+Loop time of 2.46916 on 1 procs for 2000 steps with 4000 atoms
 
-Performance: 60342.153 tau/day, 698.405 timesteps/s, 2.794 Matom-step/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 69983.324 tau/day, 809.992 timesteps/s, 3.240 Matom-step/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.36474    | 0.36474    | 0.36474    |   0.0 | 12.74
-Neigh   | 1.0694     | 1.0694     | 1.0694     |   0.0 | 37.35
-Comm    | 0.043549   | 0.043549   | 0.043549   |   0.0 |  1.52
-Output  | 0.00054587 | 0.00054587 | 0.00054587 |   0.0 |  0.02
-Modify  | 1.3281     | 1.3281     | 1.3281     |   0.0 | 46.38
-Other   |            | 0.05731    |            |       |  2.00
+Pair    | 0.32379    | 0.32379    | 0.32379    |   0.0 | 13.11
+Neigh   | 0.98775    | 0.98775    | 0.98775    |   0.0 | 40.00
+Comm    | 0.03762    | 0.03762    | 0.03762    |   0.0 |  1.52
+Output  | 0.0004273  | 0.0004273  | 0.0004273  |   0.0 |  0.02
+Modify  | 1.0824     | 1.0824     | 1.0824     |   0.0 | 43.84
+Other   |            | 0.03719    |            |       |  1.51
 
 Nlocal:           4000 ave        4000 max        4000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -213,60 +213,60 @@ Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
 Per MPI rank memory allocation (min/avg/max) = 22.3 | 22.3 | 22.3 Mbytes
    Step        Atoms        KinEng        v_theta    
       2000        4000   59.748184      0            
-      2100        4000   47.337202      0.031415927  
-      2200        4000   33.303567      0.062831853  
-      2300        4000   24.246806      0.09424778   
-      2400        4000   17.165844      0.12566371   
-      2500        4000   18.415922      0.15707963   
-      2600        4000   17.3084        0.18849556   
-      2700        4000   15.985202      0.21991149   
-      2800        4000   14.084599      0.25132741   
-      2900        4000   11.526622      0.28274334   
-      3000        4000   8.9364793      0.31415927   
-      3100        4000   6.844209       0.34557519   
-      3200        4000   5.8243926      0.37699112   
-      3300        4000   5.5616671      0.40840704   
-      3400        4000   5.7219459      0.43982297   
-      3500        4000   6.2482952      0.4712389    
-      3600        4000   6.396804       0.50265482   
-      3700        4000   6.6017236      0.53407075   
-      3800        4000   6.684913       0.56548668   
-      3900        4000   6.5988588      0.5969026    
-      4000        4000   6.4839456      0.62831853   
-      4100        4000   6.104233       0.65973446   
-      4200        4000   5.6021757      0.69115038   
-      4300        4000   4.9670639      0.72256631   
-      4400        4000   4.3298233      0.75398224   
-      4500        4000   3.8833884      0.78539816   
-      4600        4000   3.4626401      0.81681409   
-      4700        4000   3.0367615      0.84823002   
-      4800        4000   2.762543       0.87964594   
-      4900        4000   2.5627778      0.91106187   
-      5000        4000   2.4007014      0.9424778    
-Loop time of 9.68472 on 1 procs for 3000 steps with 4000 atoms
+      2100        4000   47.350194      0.031415927  
+      2200        4000   33.365489      0.062831853  
+      2300        4000   24.167007      0.09424778   
+      2400        4000   17.169385      0.12566371   
+      2500        4000   18.361204      0.15707963   
+      2600        4000   17.259574      0.18849556   
+      2700        4000   16.022776      0.21991149   
+      2800        4000   14.177071      0.25132741   
+      2900        4000   11.594949      0.28274334   
+      3000        4000   8.8305692      0.31415927   
+      3100        4000   6.777187       0.34557519   
+      3200        4000   5.7660641      0.37699112   
+      3300        4000   5.6477598      0.40840704   
+      3400        4000   5.7778867      0.43982297   
+      3500        4000   6.1873342      0.4712389    
+      3600        4000   6.2232869      0.50265482   
+      3700        4000   6.3635239      0.53407075   
+      3800        4000   6.523255       0.56548668   
+      3900        4000   6.5008528      0.5969026    
+      4000        4000   6.2394922      0.62831853   
+      4100        4000   5.9742801      0.65973446   
+      4200        4000   5.3949422      0.69115038   
+      4300        4000   4.9123859      0.72256631   
+      4400        4000   4.3863176      0.75398224   
+      4500        4000   3.8729959      0.78539816   
+      4600        4000   3.4734137      0.81681409   
+      4700        4000   3.0478845      0.84823002   
+      4800        4000   2.8232582      0.87964594   
+      4900        4000   2.6314234      0.91106187   
+      5000        4000   2.429883       0.9424778    
+Loop time of 8.26731 on 1 procs for 3000 steps with 4000 atoms
 
-Performance: 26763.820 tau/day, 309.766 timesteps/s, 1.239 Matom-step/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 31352.411 tau/day, 362.875 timesteps/s, 1.452 Matom-step/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.2753     | 3.2753     | 3.2753     |   0.0 | 33.82
-Neigh   | 2.2272     | 2.2272     | 2.2272     |   0.0 | 23.00
-Comm    | 0.068198   | 0.068198   | 0.068198   |   0.0 |  0.70
-Output  | 0.0008788  | 0.0008788  | 0.0008788  |   0.0 |  0.01
-Modify  | 4.0327     | 4.0327     | 4.0327     |   0.0 | 41.64
-Other   |            | 0.08047    |            |       |  0.83
+Pair    | 2.9751     | 2.9751     | 2.9751     |   0.0 | 35.99
+Neigh   | 2.0918     | 2.0918     | 2.0918     |   0.0 | 25.30
+Comm    | 0.059511   | 0.059511   | 0.059511   |   0.0 |  0.72
+Output  | 0.0007014  | 0.0007014  | 0.0007014  |   0.0 |  0.01
+Modify  | 3.0819     | 3.0819     | 3.0819     |   0.0 | 37.28
+Other   |            | 0.05826    |            |       |  0.70
 
 Nlocal:           4000 ave        4000 max        4000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            364 ave         364 max         364 min
+Nghost:            353 ave         353 max         353 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          12973 ave       12973 max       12973 min
+Neighs:          12970 ave       12970 max       12970 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 12973
-Ave neighs/atom = 3.24325
-Neighbor list builds = 1274
+Total # of neighbors = 12970
+Ave neighs/atom = 3.2425
+Neighbor list builds = 1236
 Dangerous builds = 130
-Total wall time: 0:00:12
+Total wall time: 0:00:10
diff --git a/examples/granular/log.28Mar23.pour.drum.g++.4 b/examples/granular/log.27Jun24.pour.drum.g++.4
similarity index 89%
rename from examples/granular/log.28Mar23.pour.drum.g++.4
rename to examples/granular/log.27Jun24.pour.drum.g++.4
index 059e6b848f..b4d8176283 100644
--- a/examples/granular/log.28Mar23.pour.drum.g++.4
+++ b/examples/granular/log.27Jun24.pour.drum.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (28 Mar 2023 - Development)
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
 # pour two types of particles (cohesive and non-cohesive) into cylinder
 # 'turn' cylinder by changing direction of gravity, then rotate it.
 # This simulates a rotating drum powder characterization experiment.
@@ -92,13 +92,11 @@ fix             ins1 all pour 2000 1 1234 region insreg diam range 0.5 ${dhi} de
 fix             ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
 fix             ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens}
 fix             ins1 all pour 2000 1 1234 region insreg diam range 0.5 1 dens 1 1
-Particle insertion: 9396 every 490 steps, 2000 by step 1
 fix             ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
 fix             ins2 all pour 2000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
 fix             ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
 fix             ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens}
 fix             ins2 all pour 2000 2 1234 region insreg diam range 0.5 1 dens 1 1
-Particle insertion: 9396 every 490 steps, 2000 by step 1
 
 comm_modify     vel yes
 
@@ -126,6 +124,8 @@ dynamic group delgroup defined
 
 run             2000
 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 9396 every 2449 steps, 2000 by step 1
+Particle insertion: 9396 every 2449 steps, 2000 by step 1
 Neighbor list info ...
   update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
@@ -135,7 +135,7 @@ Neighbor list info ...
   1 neighbor lists, perpetual/occasional/extra = 1 0 0
   (1) pair granular, perpetual
       attributes: half, newton on, size, history
-      pair build: half/size/bin/newton
+      pair build: half/size/bin/atomonly/newton
       stencil: half/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes
@@ -161,20 +161,20 @@ Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes
       1800        4000  -0              0            
       1900        4000  -0              0            
       2000        4000  -0              0            
-Loop time of 0.748557 on 4 procs for 2000 steps with 4000 atoms
+Loop time of 0.717368 on 4 procs for 2000 steps with 4000 atoms
 
-Performance: 230844.044 tau/day, 2671.806 timesteps/s, 10.687 Matom-step/s
-97.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 240880.647 tau/day, 2787.970 timesteps/s, 11.152 Matom-step/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.06941    | 0.071981   | 0.074417   |   0.7 |  9.62
-Neigh   | 0.16177    | 0.16555    | 0.17093    |   0.8 | 22.12
-Comm    | 0.090638   | 0.10803    | 0.12219    |   4.1 | 14.43
-Output  | 0.00028818 | 0.00034597 | 0.0004604  |   0.0 |  0.05
-Modify  | 0.36474    | 0.3754     | 0.38959    |   1.7 | 50.15
-Other   |            | 0.02725    |            |       |  3.64
+Pair    | 0.066314   | 0.069313   | 0.072824   |   0.9 |  9.66
+Neigh   | 0.17091    | 0.17659    | 0.18316    |   1.2 | 24.62
+Comm    | 0.090794   | 0.10277    | 0.11691    |   3.3 | 14.33
+Output  | 0.00026021 | 0.00028548 | 0.00031629 |   0.0 |  0.04
+Modify  | 0.33724    | 0.3471     | 0.35578    |   1.1 | 48.39
+Other   |            | 0.02131    |            |       |  2.97
 
 Nlocal:           1000 ave        1011 max         989 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -243,20 +243,20 @@ Per MPI rank memory allocation (min/avg/max) = 21.56 | 21.56 | 21.56 Mbytes
       4800        4000   2.6544181      0.87964594   
       4900        4000   2.4465164      0.91106187   
       5000        4000   2.2332401      0.9424778    
-Loop time of 2.5078 on 4 procs for 3000 steps with 4000 atoms
+Loop time of 2.47988 on 4 procs for 3000 steps with 4000 atoms
 
-Performance: 103357.584 tau/day, 1196.268 timesteps/s, 4.785 Matom-step/s
-98.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 104520.996 tau/day, 1209.734 timesteps/s, 4.839 Matom-step/s
+99.2% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.54095    | 0.71709    | 0.87542    |  14.0 | 28.59
-Neigh   | 0.36061    | 0.42976    | 0.50378    |   7.7 | 17.14
-Comm    | 0.17653    | 0.42898    | 0.69006    |  27.8 | 17.11
-Output  | 0.00074969 | 0.0013183  | 0.0019347  |   1.2 |  0.05
-Modify  | 0.70535    | 0.80409    | 0.91217    |   8.2 | 32.06
-Other   |            | 0.1266     |            |       |  5.05
+Pair    | 0.51755    | 0.69165    | 0.84951    |  14.2 | 27.89
+Neigh   | 0.37557    | 0.44168    | 0.51371    |   7.4 | 17.81
+Comm    | 0.17182    | 0.42275    | 0.67979    |  27.7 | 17.05
+Output  | 0.00061419 | 0.0013055  | 0.0020239  |   1.4 |  0.05
+Modify  | 0.69708    | 0.79942    | 0.90438    |   8.2 | 32.24
+Other   |            | 0.1231     |            |       |  4.96
 
 Nlocal:           1000 ave        1311 max         689 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/granular/log.28Mar23.pour.flatwall.g++.1 b/examples/granular/log.27Jun24.pour.flatwall.g++.1
similarity index 58%
rename from examples/granular/log.28Mar23.pour.flatwall.g++.1
rename to examples/granular/log.27Jun24.pour.flatwall.g++.1
index 0879b2ae13..e9c79f57d4 100644
--- a/examples/granular/log.28Mar23.pour.flatwall.g++.1
+++ b/examples/granular/log.27Jun24.pour.flatwall.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (28 Mar 2023 - Development)
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
 # pour two types of particles (cohesive and non-cohesive) on flat wall
 
 variable        name string pour_two_types
@@ -70,13 +70,11 @@ fix             ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 ${dhi} d
 fix             ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens ${dens} ${dens}
 fix             ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 ${dens}
 fix             ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 1
-Particle insertion: 562 every 346 steps, 1500 by step 693
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range ${dlo} ${dhi} dens ${dens} ${dens}
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 ${dhi} dens ${dens} ${dens}
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens ${dens} ${dens}
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 ${dens}
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 1
-Particle insertion: 562 every 346 steps, 1500 by step 693
 
 neighbor        ${skin} bin
 neighbor        0.15 bin
@@ -94,6 +92,8 @@ timestep        0.001
 
 run             5000
 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 562 every 1732 steps, 1500 by step 3465
+Particle insertion: 562 every 1732 steps, 1500 by step 3465
 Neighbor list info ...
   update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
@@ -103,93 +103,91 @@ Neighbor list info ...
   1 neighbor lists, perpetual/occasional/extra = 1 0 0
   (1) pair granular, perpetual
       attributes: half, newton on, size, history
-      pair build: half/size/bin/newton
+      pair build: half/size/bin/atomonly/newton
       stencil: half/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 15.24 | 15.24 | 15.24 Mbytes
    Step        Atoms        KinEng    
          0           0  -0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
        100         926  -0            
        200         926  -0            
        300         926  -0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       400        1498  -0            
-       500        1498  -0            
-       600        1498  -0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       700        2275  -0            
-       800        2275  -0            
-       900        2275  -0            
-      1000        2275  -0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-      1100        2954  -0            
-      1200        2954  -0            
-      1300        2954  -0            
-      1400        3000  -0            
-      1500        3000  -0            
-      1600        3000  -0            
-      1700        3000  -0            
-      1800        3000  -0            
-      1900        3000  -0            
-      2000        3000  -0            
-      2100        3000  -0            
-      2200        3000  -0            
-      2300        3000  -0            
-      2400        3000  -0            
-      2500        3000  -0            
-      2600        3000  -0            
-      2700        3000  -0            
-      2800        3000  -0            
-      2900        3000  -0            
-      3000        3000  -0            
-      3100        3000  -0            
-      3200        3000  -0            
-      3300        3000  -0            
-      3400        3000  -0            
-      3500        3000  -0            
-      3600        3000  -0            
-      3700        3000  -0            
-      3800        3000  -0            
-      3900        3000  -0            
-      4000        3000  -0            
-      4100        3000  -0            
-      4200        3000  -0            
-      4300        3000  -0            
-      4400        3000  -0            
-      4500        3000  -0            
-      4600        3000  -0            
-      4700        3000  -0            
-      4800        3000  -0            
-      4900        3000  -0            
-      5000        3000  -0            
-Loop time of 10.8677 on 1 procs for 5000 steps with 3000 atoms
+       400         926  -0            
+       500         926  -0            
+       600         926  -0            
+       700         926  -0            
+       800         926  -0            
+       900         926  -0            
+      1000         926  -0            
+      1100         926  -0            
+      1200         926  -0            
+      1300         926  -0            
+      1400         926  -0            
+      1500         926  -0            
+      1600         926  -0            
+      1700         926  -0            
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      1800        1882  -0            
+      1900        1882  -0            
+      2000        1882  -0            
+      2100        1882  -0            
+      2200        1882  -0            
+      2300        1882  -0            
+      2400        1882  -0            
+      2500        1882  -0            
+      2600        1882  -0            
+      2700        1882  -0            
+      2800        1882  -0            
+      2900        1882  -0            
+      3000        1882  -0            
+      3100        1882  -0            
+      3200        1882  -0            
+      3300        1882  -0            
+      3400        1882  -0            
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      3500        2849  -0            
+      3600        2849  -0            
+      3700        2849  -0            
+      3800        2849  -0            
+      3900        2849  -0            
+      4000        2849  -0            
+      4100        2849  -0            
+      4200        2849  -0            
+      4300        2849  -0            
+      4400        2849  -0            
+      4500        2849  -0            
+      4600        2849  -0            
+      4700        2849  -0            
+      4800        2849  -0            
+      4900        2849  -0            
+      5000        2849  -0            
+Loop time of 5.10849 on 1 procs for 5000 steps with 2849 atoms
 
-Performance: 39750.725 tau/day, 460.078 timesteps/s, 1.380 Matom-step/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 84565.099 tau/day, 978.763 timesteps/s, 2.788 Matom-step/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 8.0086     | 8.0086     | 8.0086     |   0.0 | 73.69
-Neigh   | 1.3537     | 1.3537     | 1.3537     |   0.0 | 12.46
-Comm    | 0.063133   | 0.063133   | 0.063133   |   0.0 |  0.58
-Output  | 0.0010708  | 0.0010708  | 0.0010708  |   0.0 |  0.01
-Modify  | 1.3723     | 1.3723     | 1.3723     |   0.0 | 12.63
-Other   |            | 0.06891    |            |       |  0.63
+Pair    | 3.4951     | 3.4951     | 3.4951     |   0.0 | 68.42
+Neigh   | 0.84792    | 0.84792    | 0.84792    |   0.0 | 16.60
+Comm    | 0.03348    | 0.03348    | 0.03348    |   0.0 |  0.66
+Output  | 0.00063957 | 0.00063957 | 0.00063957 |   0.0 |  0.01
+Modify  | 0.69872    | 0.69872    | 0.69872    |   0.0 | 13.68
+Other   |            | 0.03268    |            |       |  0.64
 
-Nlocal:           3000 ave        3000 max        3000 min
+Nlocal:           2849 ave        2849 max        2849 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            477 ave         477 max         477 min
+Nghost:            325 ave         325 max         325 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          16725 ave       16725 max       16725 min
+Neighs:          12243 ave       12243 max       12243 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 16725
-Ave neighs/atom = 5.575
-Neighbor list builds = 1109
+Total # of neighbors = 12243
+Ave neighs/atom = 4.2972973
+Neighbor list builds = 1275
 Dangerous builds = 0
-Total wall time: 0:00:10
+Total wall time: 0:00:05
diff --git a/examples/granular/log.28Mar23.pour.flatwall.g++.4 b/examples/granular/log.27Jun24.pour.flatwall.g++.4
similarity index 57%
rename from examples/granular/log.28Mar23.pour.flatwall.g++.4
rename to examples/granular/log.27Jun24.pour.flatwall.g++.4
index fd49a05b6c..613be3fb99 100644
--- a/examples/granular/log.28Mar23.pour.flatwall.g++.4
+++ b/examples/granular/log.27Jun24.pour.flatwall.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (28 Mar 2023 - Development)
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
 # pour two types of particles (cohesive and non-cohesive) on flat wall
 
 variable        name string pour_two_types
@@ -70,13 +70,11 @@ fix             ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 ${dhi} d
 fix             ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens ${dens} ${dens}
 fix             ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 ${dens}
 fix             ins1 all pour 1500 1 3123 region insreg1 diam range 0.5 1 dens 1 1
-Particle insertion: 562 every 346 steps, 1500 by step 693
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range ${dlo} ${dhi} dens ${dens} ${dens}
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 ${dhi} dens ${dens} ${dens}
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens ${dens} ${dens}
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 ${dens}
 fix             ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 1
-Particle insertion: 562 every 346 steps, 1500 by step 693
 
 neighbor        ${skin} bin
 neighbor        0.15 bin
@@ -94,6 +92,8 @@ timestep        0.001
 
 run             5000
 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 562 every 1732 steps, 1500 by step 3465
+Particle insertion: 562 every 1732 steps, 1500 by step 3465
 Neighbor list info ...
   update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
@@ -103,93 +103,91 @@ Neighbor list info ...
   1 neighbor lists, perpetual/occasional/extra = 1 0 0
   (1) pair granular, perpetual
       attributes: half, newton on, size, history
-      pair build: half/size/bin/newton
+      pair build: half/size/bin/atomonly/newton
       stencil: half/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
    Step        Atoms        KinEng    
          0           0  -0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
        100         926  -0            
        200         926  -0            
        300         926  -0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       400        1498  -0            
-       500        1498  -0            
-       600        1498  -0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       700        2275  -0            
-       800        2275  -0            
-       900        2275  -0            
-      1000        2275  -0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-      1100        2954  -0            
-      1200        2954  -0            
-      1300        2954  -0            
-      1400        3000  -0            
-      1500        3000  -0            
-      1600        3000  -0            
-      1700        3000  -0            
-      1800        3000  -0            
-      1900        3000  -0            
-      2000        3000  -0            
-      2100        3000  -0            
-      2200        3000  -0            
-      2300        3000  -0            
-      2400        3000  -0            
-      2500        3000  -0            
-      2600        3000  -0            
-      2700        3000  -0            
-      2800        3000  -0            
-      2900        3000  -0            
-      3000        3000  -0            
-      3100        3000  -0            
-      3200        3000  -0            
-      3300        3000  -0            
-      3400        3000  -0            
-      3500        3000  -0            
-      3600        3000  -0            
-      3700        3000  -0            
-      3800        3000  -0            
-      3900        3000  -0            
-      4000        3000  -0            
-      4100        3000  -0            
-      4200        3000  -0            
-      4300        3000  -0            
-      4400        3000  -0            
-      4500        3000  -0            
-      4600        3000  -0            
-      4700        3000  -0            
-      4800        3000  -0            
-      4900        3000  -0            
-      5000        3000  -0            
-Loop time of 4.13223 on 4 procs for 5000 steps with 3000 atoms
+       400         926  -0            
+       500         926  -0            
+       600         926  -0            
+       700         926  -0            
+       800         926  -0            
+       900         926  -0            
+      1000         926  -0            
+      1100         926  -0            
+      1200         926  -0            
+      1300         926  -0            
+      1400         926  -0            
+      1500         926  -0            
+      1600         926  -0            
+      1700         926  -0            
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      1800        1882  -0            
+      1900        1882  -0            
+      2000        1882  -0            
+      2100        1882  -0            
+      2200        1882  -0            
+      2300        1882  -0            
+      2400        1882  -0            
+      2500        1882  -0            
+      2600        1882  -0            
+      2700        1882  -0            
+      2800        1882  -0            
+      2900        1882  -0            
+      3000        1882  -0            
+      3100        1882  -0            
+      3200        1882  -0            
+      3300        1882  -0            
+      3400        1882  -0            
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      3500        2849  -0            
+      3600        2849  -0            
+      3700        2849  -0            
+      3800        2849  -0            
+      3900        2849  -0            
+      4000        2849  -0            
+      4100        2849  -0            
+      4200        2849  -0            
+      4300        2849  -0            
+      4400        2849  -0            
+      4500        2849  -0            
+      4600        2849  -0            
+      4700        2849  -0            
+      4800        2849  -0            
+      4900        2849  -0            
+      5000        2849  -0            
+Loop time of 2.29763 on 4 procs for 5000 steps with 2849 atoms
 
-Performance: 104544.144 tau/day, 1210.002 timesteps/s, 3.630 Matom-step/s
-98.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 188019.846 tau/day, 2176.156 timesteps/s, 6.200 Matom-step/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.85927    | 1.7572     | 2.6929     |  62.8 | 42.52
-Neigh   | 0.19818    | 0.26863    | 0.34064    |  11.8 |  6.50
-Comm    | 0.2647     | 1.3123     | 2.3283     |  79.9 | 31.76
-Output  | 0.00061316 | 0.00082693 | 0.0011984  |   0.0 |  0.02
-Modify  | 0.69024    | 0.74011    | 0.783      |   3.9 | 17.91
-Other   |            | 0.05316    |            |       |  1.29
+Pair    | 0.38295    | 0.832      | 1.3838     |  49.2 | 36.21
+Neigh   | 0.13581    | 0.1818     | 0.24052    |  10.9 |  7.91
+Comm    | 0.21418    | 0.83972    | 1.3498     |  56.1 | 36.55
+Output  | 0.00049029 | 0.00061201 | 0.00074711 |   0.0 |  0.03
+Modify  | 0.37843    | 0.41232    | 0.44468    |   4.0 | 17.95
+Other   |            | 0.03117    |            |       |  1.36
 
-Nlocal:            750 ave        1038 max         458 min
+Nlocal:         712.25 ave         891 max         538 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:         456.75 ave         516 max         411 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Neighs:        4186.25 ave        6316 max        1939 min
+Nghost:         420.25 ave         451 max         381 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs:        3050.75 ave        4663 max        1564 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
 
-Total # of neighbors = 16745
-Ave neighs/atom = 5.5816667
-Neighbor list builds = 1116
+Total # of neighbors = 12203
+Ave neighs/atom = 4.2832573
+Neighbor list builds = 1282
 Dangerous builds = 0
-Total wall time: 0:00:04
+Total wall time: 0:00:02
diff --git a/examples/granular/log.27Jun24.pour.heat.g++.1 b/examples/granular/log.27Jun24.pour.heat.g++.1
new file mode 100644
index 0000000000..d09a9666ab
--- /dev/null
+++ b/examples/granular/log.27Jun24.pour.heat.g++.1
@@ -0,0 +1,1167 @@
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
+# pour one types of particles into cylinder and oscillate
+# temperature of the bottom plate
+
+variable        name string heat_plate
+
+atom_style      sphere
+units           lj
+
+###############################################
+# Geometry-related parameters
+###############################################
+
+variable        boxx equal 10
+variable        boxy equal 10
+variable        boxz equal 50
+
+variable        drum_rad equal ${boxx}*0.5
+variable        drum_rad equal 10*0.5
+variable        drum_height equal 30
+
+variable        xc equal 0.5*${boxx}
+variable        xc equal 0.5*10
+variable        yc equal 0.5*${boxx}
+variable        yc equal 0.5*10
+variable        zc equal 0.5*${boxz}
+variable        zc equal 0.5*50
+
+###############################################
+# Particle-related parameters
+###############################################
+variable        rlo equal 0.25
+variable        rhi equal 0.5
+variable        dlo equal 2.0*${rlo}
+variable        dlo equal 2.0*0.25
+variable        dhi equal 2.0*${rhi}
+variable        dhi equal 2.0*0.5
+
+variable        cyl_rad_inner equal ${drum_rad}-1.1*${rhi}
+variable        cyl_rad_inner equal 5-1.1*${rhi}
+variable        cyl_rad_inner equal 5-1.1*0.5
+
+variable        dens equal 1.0
+
+variable skin equal 0.4*${rhi}
+variable skin equal 0.4*0.5
+
+#############
+processors * * 1
+region          boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz}
+region          boxreg block 0 10 0 ${boxy} 0 ${boxz}
+region          boxreg block 0 10 0 10 0 ${boxz}
+region          boxreg block 0 10 0 10 0 50
+create_box      2 boxreg
+Created orthogonal box = (0 0 0) to (10 10 50)
+  1 by 1 by 1 MPI processor grid
+change_box      all boundary p p f
+Changing box ...
+
+pair_style      granular
+pair_coeff      * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0
+
+region          curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in
+region          curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in
+region          curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in
+region          curved_wall cylinder z 5 5 5 0 ${drum_height} side in
+region          curved_wall cylinder z 5 5 5 0 30 side in
+region          bottom_wall plane ${xc} ${yc} 0 0 0 1 side in
+region          bottom_wall plane 5 ${yc} 0 0 0 1 side in
+region          bottom_wall plane 5 5 0 0 0 1 side in
+
+region          insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
+region          insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
+region          insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz}
+region          insreg cylinder z 5 5 4.45 ${drum_height} ${boxz}
+region          insreg cylinder z 5 5 4.45 30 ${boxz}
+region          insreg cylinder z 5 5 4.45 30 50
+
+fix             0 all property/atom temperature heatflow
+WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:205)
+fix             1 all balance 100 1.0 shift xy 5 1.1
+fix             2 all nve/sphere
+fix             3 all heat/flow constant 1.0
+fix             grav all gravity 10 vector 0 0 -1
+fix             ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
+fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
+fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
+fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens}
+fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1
+fix             ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
+fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
+fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
+fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens}
+fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1
+
+comm_modify     vel yes
+
+neighbor        ${skin} bin
+neighbor        0.2 bin
+neigh_modify    delay 0 every 1 check yes
+
+variable        oscillate equal 1.0*sin(step*0.0001)
+
+fix             4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall
+fix             5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate
+
+thermo_style    custom step atoms ke pxx pyy pzz
+thermo_modify   lost warn
+thermo          100
+
+timestep        0.001
+
+compute        1 all property/atom temperature heatflow
+#dump           1 all custom 1000 ${name}.dump id type radius mass x y z c_1[*]
+
+run             100000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 594 every 2000 steps, 1000 by step 2001
+Particle insertion: 594 every 2000 steps, 1000 by step 2001
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.2
+  ghost atom cutoff = 1.2
+  binsize = 0.6, bins = 17 17 84
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair granular, perpetual
+      attributes: half, newton on, size, history
+      pair build: half/size/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.944 | 5.944 | 5.944 Mbytes
+   Step        Atoms        KinEng          Pxx            Pyy            Pzz      
+         0           0  -0              0              0              0            
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+       100         536  -0              0              0              7.4220499    
+       200         536  -0              0              0              10.753096    
+       300         536  -0              0              0              13.500241    
+       400         536  -0              0              0              18.036636    
+       500         536  -0              0              0              21.669269    
+       600         536  -0              0              0              25.794277    
+       700         536  -0              0.036728411    0.03359373     24.224864    
+       800         536  -0              0.21062609     0.26430303     25.376901    
+       900         536  -0              0.26668829     0.20265866     25.658924    
+      1000         536  -0              0.39065235     0.60669031     26.763499    
+      1100         536  -0              0.69933284     0.71982789     26.225375    
+      1200         536  -0              0.41577691     0.42256255     24.911833    
+      1300         536  -0              0.34365998     0.63004232     25.749448    
+      1400         536  -0              0.91213774     1.2145317      22.920251    
+      1500         536  -0              0.54726452     0.897705       22.553668    
+      1600         536  -0              0.91615466     0.77555664     21.525841    
+      1700         536  -0              1.0051938      0.97676595     20.94176     
+      1800         536  -0              1.1478423      1.1773124      20.249603    
+      1900         536  -0              1.0337276      0.96821449     21.000233    
+      2000         536  -0              1.2071746      1.0543682      19.716919    
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      2100        1056  -0              1.6914999      2.1024908      23.300848    
+      2200        1056  -0              1.0763038      0.99766028     21.476739    
+      2300        1056  -0              1.0060348      1.0881501      22.393655    
+      2400        1056  -0              1.8382425      1.8651087      22.523726    
+      2500        1056  -0              1.6019099      1.7458938      21.9726      
+      2600        1056  -0              2.5819875      2.2467378      20.799104    
+      2700        1056  -0              1.3032965      1.3540011      19.306465    
+      2800        1056  -0              1.2873026      1.3465203      21.080743    
+      2900        1056  -0              2.4437283      2.4546684      21.251491    
+      3000        1056  -0              1.6351054      1.7271037      20.721292    
+      3100        1056  -0              1.7478858      1.8072961      21.19535     
+      3200        1056  -0              2.2476927      2.1239368      21.826835    
+      3300        1056  -0              2.3489303      2.4565817      22.530916    
+      3400        1056  -0              2.0282765      2.0592858      21.499588    
+      3500        1056  -0              2.7289638      2.6145138      22.75168     
+      3600        1056  -0              2.4031598      2.3984781      22.577541    
+      3700        1056  -0              2.3814822      2.5489609      23.583342    
+      3800        1056  -0              2.7238397      2.9213797      22.611132    
+      3900        1056  -0              3.2886764      3.3331076      22.231541    
+      4000        1056  -0              3.629641       3.5650404      21.326329    
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      4100        1550  -0              3.6581253      3.6091037      22.567266    
+      4200        1550  -0              3.1703325      3.1201394      21.762369    
+      4300        1550  -0              2.7416796      2.6035668      22.903128    
+      4400        1550  -0              3.0699015      3.1431528      23.999622    
+      4500        1550  -0              3.6196014      3.7017313      24.544985    
+      4600        1550  -0              3.6441931      3.6848323      23.75274     
+      4700        1550  -0              3.5151562      3.6568247      23.317229    
+      4800        1550  -0              4.8761024      4.5587136      22.977859    
+      4900        1550  -0              4.3005341      4.4190368      21.679238    
+      5000        1550  -0              3.9301352      4.1732564      19.921555    
+      5100        1550  -0              3.3296487      3.5432155      19.471996    
+      5200        1550  -0              4.0072218      4.1491206      21.012391    
+      5300        1550  -0              3.7957463      3.9084427      20.787641    
+      5400        1550  -0              3.8598485      3.5535159      20.482895    
+      5500        1550  -0              4.4197873      4.6219011      21.727572    
+      5600        1550  -0              4.5302978      4.2812429      22.689942    
+      5700        1550  -0              4.2916308      4.4059403      21.521813    
+      5800        1550  -0              4.6164726      4.480437       21.070154    
+      5900        1550  -0              4.675308       4.6550469      20.897123    
+      6000        1550  -0              5.0539642      4.979992       20.23696     
+      6100        2000  -0              4.9990276      5.1035338      23.26111     
+      6200        2000  -0              4.6119285      4.5511599      21.934549    
+      6300        2000  -0              5.0774825      4.8160391      23.631839    
+      6400        2000  -0              5.7737139      5.9626596      26.069644    
+      6500        2000  -0              5.3892569      5.5231249      23.023259    
+      6600        2000  -0              5.3886344      5.4872107      21.971442    
+      6700        2000  -0              5.7449615      5.8255033      21.783299    
+      6800        2000  -0              6.0646923      5.9799121      22.245498    
+      6900        2000  -0              5.0057778      4.9285257      20.655013    
+      7000        2000  -0              4.6019464      4.8168115      21.333938    
+      7100        2000  -0              5.408486       5.4825597      23.456271    
+      7200        2000  -0              6.5726796      6.5613098      24.838022    
+      7300        2000  -0              6.6530583      6.6594714      21.901974    
+      7400        2000  -0              6.5197299      6.5144643      19.805667    
+      7500        2000  -0              5.5386627      5.7635754      19.372649    
+      7600        2000  -0              5.9167463      6.0747035      19.465497    
+      7700        2000  -0              5.5273234      5.6764922      20.063724    
+      7800        2000  -0              5.2941089      5.6583351      19.399821    
+      7900        2000  -0              6.2127566      6.2730591      20.811689    
+      8000        2000  -0              6.2586957      6.3917413      21.181183    
+      8100        2000  -0              7.6888419      7.4612645      19.004971    
+      8200        2000  -0              6.6978099      6.9641603      15.525389    
+      8300        2000  -0              6.2921869      6.4062074      10.845374    
+      8400        2000  -0              6.0119354      6.1316484      7.8511123    
+      8500        2000  -0              5.1806588      5.303647       6.311854     
+      8600        2000  -0              4.6944864      4.7229744      4.9041607    
+      8700        2000  -0              4.5019064      4.5329727      4.6795368    
+      8800        2000  -0              4.6403273      4.679531       5.3583029    
+      8900        2000  -0              4.7461483      4.7714283      5.5728241    
+      9000        2000  -0              4.6875927      4.7228285      5.2516801    
+      9100        2000  -0              4.6506598      4.6723208      5.1753237    
+      9200        2000  -0              4.7038993      4.7334071      5.3953721    
+      9300        2000  -0              4.7007404      4.7526162      5.3789411    
+      9400        2000  -0              4.6837243      4.7134602      5.2741541    
+      9500        2000  -0              4.6941099      4.7190018      5.3740553    
+      9600        2000  -0              4.7077487      4.7347507      5.3845442    
+      9700        2000  -0              4.6786958      4.7023309      5.2672484    
+      9800        2000  -0              4.6894331      4.7131781      5.3005024    
+      9900        2000  -0              4.6994526      4.7274671      5.361834     
+     10000        2000  -0              4.7030651      4.7237065      5.3238507    
+     10100        2000  -0              4.7090801      4.7309366      5.3340736    
+     10200        2000  -0              4.7042425      4.725825       5.3426828    
+     10300        2000  -0              4.704067       4.7214451      5.3090602    
+     10400        2000  -0              4.7061515      4.7336504      5.3149709    
+     10500        2000  -0              4.709502       4.7327221      5.354315     
+     10600        2000  -0              4.7100093      4.7299141      5.3339651    
+     10700        2000  -0              4.7023375      4.721219       5.2924765    
+     10800        2000  -0              4.7097181      4.7280991      5.3407703    
+     10900        2000  -0              4.7072132      4.7241735      5.3226943    
+     11000        2000  -0              4.7008964      4.7225721      5.3067345    
+     11100        2000  -0              4.7062982      4.72604        5.3241206    
+     11200        2000  -0              4.7078072      4.7273662      5.3241052    
+     11300        2000  -0              4.7047129      4.7246072      5.3017292    
+     11400        2000  -0              4.7070437      4.7248132      5.3266213    
+     11500        2000  -0              4.7074544      4.7270548      5.3233484    
+     11600        2000  -0              4.7065379      4.7229341      5.305733     
+     11700        2000  -0              4.7084526      4.7254471      5.3166146    
+     11800        2000  -0              4.710842       4.7266522      5.3226719    
+     11900        2000  -0              4.7102149      4.7269278      5.3085626    
+     12000        2000  -0              4.7095586      4.7264181      5.3141177    
+     12100        2000  -0              4.711148       4.7283138      5.322567     
+     12200        2000  -0              4.709444       4.7258315      5.3087624    
+     12300        2000  -0              4.7102522      4.7261502      5.3144278    
+     12400        2000  -0              4.7110708      4.7260929      5.3252994    
+     12500        2000  -0              4.7096024      4.7256316      5.3116866    
+     12600        2000  -0              4.7094944      4.7255543      5.3128415    
+     12700        2000  -0              4.7108484      4.7262459      5.3210272    
+     12800        2000  -0              4.7107443      4.726967       5.3162115    
+     12900        2000  -0              4.7103715      4.7272747      5.3161831    
+     13000        2000  -0              4.7111615      4.7274234      5.3195144    
+     13100        2000  -0              4.7107115      4.7270934      5.3171955    
+     13200        2000  -0              4.7105058      4.7266866      5.3152255    
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+     94700        2000  -0              4.7116407      4.726453       5.3149635    
+     94800        2000  -0              4.7116246      4.726448       5.3149569    
+     94900        2000  -0              4.7116135      4.7264445      5.3149516    
+     95000        2000  -0              4.7116074      4.7264426      5.3149479    
+     95100        2000  -0              4.711606       4.7264424      5.3149458    
+     95200        2000  -0              4.7116095      4.7264438      5.3149452    
+     95300        2000  -0              4.7116179      4.7264469      5.3149466    
+     95400        2000  -0              4.7116312      4.7264515      5.3149494    
+     95500        2000  -0              4.7116497      4.7264576      5.3149533    
+     95600        2000  -0              4.7116734      4.7264651      5.3149583    
+     95700        2000  -0              4.7117021      4.7264736      5.3149638    
+     95800        2000  -0              4.7117351      4.7264829      5.314969     
+     95900        2000  -0              4.7117714      4.7264924      5.3149734    
+     96000        2000  -0              4.7118094      4.7265017      5.3149763    
+     96100        2000  -0              4.7118475      4.7265103      5.3149771    
+     96200        2000  -0              4.7118839      4.7265176      5.3149755    
+     96300        2000  -0              4.711917       4.7265235      5.3149714    
+     96400        2000  -0              4.7119457      4.7265277      5.3149651    
+     96500        2000  -0              4.7119694      4.7265303      5.3149572    
+     96600        2000  -0              4.7119882      4.7265316      5.3149483    
+     96700        2000  -0              4.7120026      4.726532       5.3149393    
+     96800        2000  -0              4.712013       4.7265317      5.3149307    
+     96900        2000  -0              4.7120203      4.7265311      5.3149232    
+     97000        2000  -0              4.7120253      4.7265307      5.3149172    
+     97100        2000  -0              4.7120283      4.7265304      5.314913     
+     97200        2000  -0              4.71203        4.7265306      5.3149107    
+     97300        2000  -0              4.7120303      4.7265313      5.3149105    
+     97400        2000  -0              4.7120291      4.7265324      5.3149121    
+     97500        2000  -0              4.7120261      4.7265338      5.3149155    
+     97600        2000  -0              4.7120208      4.7265351      5.3149204    
+     97700        2000  -0              4.7120125      4.7265362      5.3149264    
+     97800        2000  -0              4.7120003      4.7265367      5.3149329    
+     97900        2000  -0              4.7119838      4.7265361      5.3149392    
+     98000        2000  -0              4.7119623      4.7265342      5.3149446    
+     98100        2000  -0              4.711936       4.7265308      5.3149483    
+     98200        2000  -0              4.7119052      4.7265258      5.3149499    
+     98300        2000  -0              4.7118712      4.7265194      5.3149489    
+     98400        2000  -0              4.7118355      4.7265117      5.3149454    
+     98500        2000  -0              4.7117997      4.7265033      5.3149399    
+     98600        2000  -0              4.7117657      4.7264948      5.3149329    
+     98700        2000  -0              4.7117349      4.7264865      5.3149249    
+     98800        2000  -0              4.7117083      4.7264789      5.3149168    
+     98900        2000  -0              4.7116867      4.7264725      5.3149092    
+     99000        2000  -0              4.7116701      4.7264674      5.3149024    
+     99100        2000  -0              4.7116587      4.7264638      5.314897     
+     99200        2000  -0              4.7116522      4.7264618      5.3148931    
+     99300        2000  -0              4.7116505      4.7264615      5.3148909    
+     99400        2000  -0              4.7116535      4.7264628      5.3148901    
+     99500        2000  -0              4.7116615      4.7264657      5.3148914    
+     99600        2000  -0              4.7116745      4.7264702      5.314894     
+     99700        2000  -0              4.7116925      4.7264763      5.3148978    
+     99800        2000  -0              4.7117158      4.7264836      5.3149028    
+     99900        2000  -0              4.7117441      4.7264921      5.3149082    
+    100000        2000  -0              4.7117767      4.7265013      5.3149134    
+Loop time of 81.8199 on 1 procs for 100000 steps with 2000 atoms
+
+Performance: 105597.755 tau/day, 1222.196 timesteps/s, 2.444 Matom-step/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 60.627     | 60.627     | 60.627     |   0.0 | 74.10
+Neigh   | 3.677      | 3.677      | 3.677      |   0.0 |  4.49
+Comm    | 1.2623     | 1.2623     | 1.2623     |   0.0 |  1.54
+Output  | 0.022348   | 0.022348   | 0.022348   |   0.0 |  0.03
+Modify  | 15.673     | 15.673     | 15.673     |   0.0 | 19.15
+Other   |            | 0.5582     |            |       |  0.68
+
+Nlocal:           2000 ave        2000 max        2000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            520 ave         520 max         520 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:           9693 ave        9693 max        9693 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9693
+Ave neighs/atom = 4.8465
+Neighbor list builds = 5282
+Dangerous builds = 0
+
+Total wall time: 0:01:21
diff --git a/examples/granular/log.27Jun24.pour.heat.g++.4 b/examples/granular/log.27Jun24.pour.heat.g++.4
new file mode 100644
index 0000000000..774ce25b45
--- /dev/null
+++ b/examples/granular/log.27Jun24.pour.heat.g++.4
@@ -0,0 +1,1167 @@
+LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
+# pour one types of particles into cylinder and oscillate
+# temperature of the bottom plate
+
+variable        name string heat_plate
+
+atom_style      sphere
+units           lj
+
+###############################################
+# Geometry-related parameters
+###############################################
+
+variable        boxx equal 10
+variable        boxy equal 10
+variable        boxz equal 50
+
+variable        drum_rad equal ${boxx}*0.5
+variable        drum_rad equal 10*0.5
+variable        drum_height equal 30
+
+variable        xc equal 0.5*${boxx}
+variable        xc equal 0.5*10
+variable        yc equal 0.5*${boxx}
+variable        yc equal 0.5*10
+variable        zc equal 0.5*${boxz}
+variable        zc equal 0.5*50
+
+###############################################
+# Particle-related parameters
+###############################################
+variable        rlo equal 0.25
+variable        rhi equal 0.5
+variable        dlo equal 2.0*${rlo}
+variable        dlo equal 2.0*0.25
+variable        dhi equal 2.0*${rhi}
+variable        dhi equal 2.0*0.5
+
+variable        cyl_rad_inner equal ${drum_rad}-1.1*${rhi}
+variable        cyl_rad_inner equal 5-1.1*${rhi}
+variable        cyl_rad_inner equal 5-1.1*0.5
+
+variable        dens equal 1.0
+
+variable skin equal 0.4*${rhi}
+variable skin equal 0.4*0.5
+
+#############
+processors * * 1
+region          boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz}
+region          boxreg block 0 10 0 ${boxy} 0 ${boxz}
+region          boxreg block 0 10 0 10 0 ${boxz}
+region          boxreg block 0 10 0 10 0 50
+create_box      2 boxreg
+Created orthogonal box = (0 0 0) to (10 10 50)
+  2 by 2 by 1 MPI processor grid
+change_box      all boundary p p f
+Changing box ...
+
+pair_style      granular
+pair_coeff      * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0
+
+region          curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in
+region          curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in
+region          curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in
+region          curved_wall cylinder z 5 5 5 0 ${drum_height} side in
+region          curved_wall cylinder z 5 5 5 0 30 side in
+region          bottom_wall plane ${xc} ${yc} 0 0 0 1 side in
+region          bottom_wall plane 5 ${yc} 0 0 0 1 side in
+region          bottom_wall plane 5 5 0 0 0 1 side in
+
+region          insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
+region          insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
+region          insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz}
+region          insreg cylinder z 5 5 4.45 ${drum_height} ${boxz}
+region          insreg cylinder z 5 5 4.45 30 ${boxz}
+region          insreg cylinder z 5 5 4.45 30 50
+
+fix             0 all property/atom temperature heatflow
+WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:205)
+fix             1 all balance 100 1.0 shift xy 5 1.1
+fix             2 all nve/sphere
+fix             3 all heat/flow constant 1.0
+fix             grav all gravity 10 vector 0 0 -1
+fix             ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
+fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
+fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
+fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens}
+fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1
+fix             ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
+fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
+fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
+fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens}
+fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1
+
+comm_modify     vel yes
+
+neighbor        ${skin} bin
+neighbor        0.2 bin
+neigh_modify    delay 0 every 1 check yes
+
+variable        oscillate equal 1.0*sin(step*0.0001)
+
+fix             4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall
+fix             5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate
+
+thermo_style    custom step atoms ke pxx pyy pzz
+thermo_modify   lost warn
+thermo          100
+
+timestep        0.001
+
+compute        1 all property/atom temperature heatflow
+#dump           1 all custom 1000 ${name}.dump id type radius mass x y z c_1[*]
+
+run             100000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Particle insertion: 594 every 2000 steps, 1000 by step 2001
+Particle insertion: 594 every 2000 steps, 1000 by step 2001
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.2
+  ghost atom cutoff = 1.2
+  binsize = 0.6, bins = 17 17 84
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair granular, perpetual
+      attributes: half, newton on, size, history
+      pair build: half/size/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes
+   Step        Atoms        KinEng          Pxx            Pyy            Pzz      
+         0           0  -0              0              0              0            
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+       100         536  -0              0              0              7.4220499    
+       200         536  -0              0              0              10.753096    
+       300         536  -0              0              0              13.500241    
+       400         536  -0              0              0              18.036636    
+       500         536  -0              0              0              21.669269    
+       600         536  -0              0              0              25.794277    
+       700         536  -0              0.036728411    0.03359373     24.224864    
+       800         536  -0              0.21062609     0.26430303     25.376901    
+       900         536  -0              0.26668829     0.20265866     25.658924    
+      1000         536  -0              0.39065236     0.60669027     26.763499    
+      1100         536  -0              0.69932743     0.71983266     26.225376    
+      1200         536  -0              0.4157436      0.42293535     24.911805    
+      1300         536  -0              0.33921032     0.63682235     25.754584    
+      1400         536  -0              0.93464611     1.3237441      22.865702    
+      1500         536  -0              0.80924985     0.74657727     22.757239    
+      1600         536  -0              0.92054828     1.2190322      21.876875    
+      1700         536  -0              0.94536064     0.98360513     21.289703    
+      1800         536  -0              1.1330092      1.1237788      19.551747    
+      1900         536  -0              1.0761391      0.85000786     21.250696    
+      2000         536  -0              1.638585       1.2861506      20.207604    
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      2100        1056  -0              1.5408671      1.5842743      23.291514    
+      2200        1056  -0              1.0229197      1.0843624      21.353081    
+      2300        1056  -0              1.0065987      0.91432567     22.38512     
+      2400        1056  -0              1.7739939      1.7072525      22.725414    
+      2500        1056  -0              1.7824503      1.4988478      22.162721    
+      2600        1056  -0              1.9954304      2.2158613      20.155076    
+      2700        1056  -0              1.2178088      1.1725726      19.457213    
+      2800        1056  -0              1.2801853      1.564228       21.186628    
+      2900        1056  -0              2.2349618      2.2264187      21.089537    
+      3000        1056  -0              1.6864183      1.7538789      20.996558    
+      3100        1056  -0              1.8954776      1.8910819      21.206904    
+      3200        1056  -0              2.4766394      2.2529193      21.570887    
+      3300        1056  -0              2.637015       2.7086712      22.395582    
+      3400        1056  -0              1.9106499      1.8935966      22.199401    
+      3500        1056  -0              2.5964912      2.5031185      23.039192    
+      3600        1056  -0              2.5085435      2.146064       23.068971    
+      3700        1056  -0              2.474989       2.4439976      23.419341    
+      3800        1056  -0              2.8205404      2.8384851      22.875541    
+      3900        1056  -0              3.2026873      3.2416559      22.208749    
+      4000        1056  -0              3.6740735      3.5414156      20.915706    
+WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
+      4100        1550  -0              3.3900757      3.1941323      22.320541    
+      4200        1550  -0              3.2075343      3.5119664      22.534143    
+      4300        1550  -0              2.4392667      2.3822515      22.0926      
+      4400        1550  -0              3.0764489      2.9398635      24.354151    
+      4500        1550  -0              3.259183       3.5214347      24.893647    
+      4600        1550  -0              3.5868594      3.8241085      24.02662     
+      4700        1550  -0              3.7598172      3.6876335      23.416143    
+      4800        1550  -0              4.3919175      4.3391781      23.364196    
+      4900        1550  -0              4.1572977      4.2215608      21.635388    
+      5000        1550  -0              4.0761296      4.188579       20.033325    
+      5100        1550  -0              3.8154497      3.981279       20.388815    
+      5200        1550  -0              3.9260972      4.0299312      20.63532     
+      5300        1550  -0              4.2435745      4.078322       21.129107    
+      5400        1550  -0              3.9751622      4.0698369      20.548446    
+      5500        1550  -0              4.3205962      4.695632       22.227101    
+      5600        1550  -0              4.421366       4.5508427      22.518481    
+      5700        1550  -0              4.645671       4.6922949      22.26108     
+      5800        1550  -0              4.5325637      4.8296896      20.65521     
+      5900        1550  -0              4.5731936      4.7659352      21.121215    
+      6000        1550  -0              5.025558       5.6764226      20.612446    
+      6100        2000  -0              5.1141082      5.1792324      23.4753      
+      6200        2000  -0              4.6074549      4.5071521      22.552763    
+      6300        2000  -0              4.6027236      4.7950174      23.868552    
+      6400        2000  -0              5.8144758      5.8327319      25.11257     
+      6500        2000  -0              5.5493039      6.0635467      23.557583    
+      6600        2000  -0              5.5998872      5.6560452      21.26534     
+      6700        2000  -0              5.9389457      6.1453813      21.958412    
+      6800        2000  -0              5.845436       5.873492       21.472648    
+      6900        2000  -0              4.8412624      5.2517991      20.494437    
+      7000        2000  -0              4.9740892      4.8591061      21.683587    
+      7100        2000  -0              5.3541491      5.6752241      23.079795    
+      7200        2000  -0              6.3336598      6.6065982      24.308419    
+      7300        2000  -0              6.8446705      7.2038888      22.05424     
+      7400        2000  -0              6.4914858      6.2180246      19.453356    
+      7500        2000  -0              5.4149656      5.7102678      18.863244    
+      7600        2000  -0              5.993974       6.2246875      19.667177    
+      7700        2000  -0              5.537945       5.9323433      19.772405    
+      7800        2000  -0              5.7127076      5.8380692      19.832586    
+      7900        2000  -0              6.5871321      7.0177488      21.789376    
+      8000        2000  -0              6.2137806      6.6033352      20.811253    
+      8100        2000  -0              7.1080679      7.3941206      17.955335    
+      8200        2000  -0              7.0800533      7.342142       16.453027    
+      8300        2000  -0              6.5261643      6.55105        10.850028    
+      8400        2000  -0              6.0030928      6.3845533      7.7697694    
+      8500        2000  -0              5.0954238      5.3124028      6.0378477    
+      8600        2000  -0              4.4754476      4.7000196      4.3612521    
+      8700        2000  -0              4.3020147      4.5021521      4.4690397    
+      8800        2000  -0              4.4873827      4.69778        5.2301336    
+      8900        2000  -0              4.5883165      4.8009762      5.4052655    
+      9000        2000  -0              4.5299541      4.7588365      5.0717778    
+      9100        2000  -0              4.4945799      4.7007233      5.0130628    
+      9200        2000  -0              4.5452328      4.7491068      5.193421     
+      9300        2000  -0              4.5650117      4.7725276      5.2488941    
+      9400        2000  -0              4.5339484      4.7427922      5.10824      
+      9500        2000  -0              4.5481358      4.7481803      5.1461805    
+      9600        2000  -0              4.5594081      4.7553659      5.167207     
+      9700        2000  -0              4.5461404      4.7447755      5.1378673    
+      9800        2000  -0              4.551382       4.7439466      5.1230299    
+      9900        2000  -0              4.5595502      4.7519517      5.1534248    
+     10000        2000  -0              4.5505972      4.7535015      5.1484322    
+     10100        2000  -0              4.5446672      4.7456694      5.1147458    
+     10200        2000  -0              4.5465723      4.7557117      5.1340175    
+     10300        2000  -0              4.5613445      4.7614239      5.1891701    
+     10400        2000  -0              4.5540675      4.7576778      5.1186327    
+     10500        2000  -0              4.54856        4.7548567      5.1138378    
+     10600        2000  -0              4.5548107      4.7594241      5.1504753    
+     10700        2000  -0              4.5539257      4.7602468      5.1376936    
+     10800        2000  -0              4.552303       4.7563453      5.1209018    
+     10900        2000  -0              4.5517918      4.7561582      5.1370229    
+     11000        2000  -0              4.5514768      4.7584287      5.1401486    
+     11100        2000  -0              4.5574235      4.7608246      5.1362577    
+     11200        2000  -0              4.5580159      4.7570238      5.1432545    
+     11300        2000  -0              4.5556152      4.7575052      5.1377947    
+     11400        2000  -0              4.5546802      4.7546306      5.1278356    
+     11500        2000  -0              4.5598313      4.7579194      5.1423919    
+     11600        2000  -0              4.5583005      4.7587261      5.140483     
+     11700        2000  -0              4.5570835      4.7551895      5.127872     
+     11800        2000  -0              4.5581869      4.7582328      5.1377674    
+     11900        2000  -0              4.5593636      4.7587566      5.1404685    
+     12000        2000  -0              4.5573698      4.7579101      5.1329191    
+     12100        2000  -0              4.5582368      4.756673       5.1352718    
+     12200        2000  -0              4.5585613      4.7596169      5.1390805    
+     12300        2000  -0              4.5593695      4.7586533      5.1337432    
+     12400        2000  -0              4.5579537      4.7578185      5.1361814    
+     12500        2000  -0              4.5591056      4.7585352      5.1354954    
+     12600        2000  -0              4.5586966      4.7582228      5.1357892    
+     12700        2000  -0              4.5588441      4.7585485      5.1360059    
+     12800        2000  -0              4.5592438      4.7584161      5.1358659    
+     12900        2000  -0              4.5586433      4.758533       5.1361218    
+     13000        2000  -0              4.5589082      4.7582874      5.1350323    
+     13100        2000  -0              4.5587192      4.7583613      5.1358044    
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+     94600        2000  -0              4.5596934      4.7585016      5.1351439    
+     94700        2000  -0              4.5596943      4.7585017      5.1351434    
+     94800        2000  -0              4.5596953      4.7585019      5.1351429    
+     94900        2000  -0              4.5596962      4.758502       5.1351423    
+     95000        2000  -0              4.5596972      4.7585021      5.1351418    
+     95100        2000  -0              4.5596981      4.7585023      5.1351413    
+     95200        2000  -0              4.5596991      4.7585024      5.1351408    
+     95300        2000  -0              4.5597         4.7585026      5.1351402    
+     95400        2000  -0              4.559701       4.7585027      5.1351397    
+     95500        2000  -0              4.559702       4.7585028      5.1351392    
+     95600        2000  -0              4.5597029      4.758503       5.1351387    
+     95700        2000  -0              4.5597039      4.7585031      5.1351382    
+     95800        2000  -0              4.5597048      4.7585033      5.1351377    
+     95900        2000  -0              4.5597058      4.7585034      5.1351371    
+     96000        2000  -0              4.5597067      4.7585035      5.1351366    
+     96100        2000  -0              4.5597077      4.7585037      5.1351361    
+     96200        2000  -0              4.5597086      4.7585038      5.1351356    
+     96300        2000  -0              4.5597096      4.758504       5.1351351    
+     96400        2000  -0              4.5597105      4.7585041      5.1351345    
+     96500        2000  -0              4.5597115      4.7585042      5.135134     
+     96600        2000  -0              4.5597124      4.7585044      5.1351335    
+     96700        2000  -0              4.5597134      4.7585045      5.135133     
+     96800        2000  -0              4.5597143      4.7585047      5.1351325    
+     96900        2000  -0              4.5597153      4.7585048      5.1351319    
+     97000        2000  -0              4.5597162      4.7585049      5.1351314    
+     97100        2000  -0              4.5597172      4.7585051      5.1351309    
+     97200        2000  -0              4.5597181      4.7585052      5.1351304    
+     97300        2000  -0              4.5597191      4.7585054      5.1351299    
+     97400        2000  -0              4.5597201      4.7585055      5.1351293    
+     97500        2000  -0              4.559721       4.7585056      5.1351288    
+     97600        2000  -0              4.559722       4.7585058      5.1351283    
+     97700        2000  -0              4.5597229      4.7585059      5.1351278    
+     97800        2000  -0              4.5597239      4.7585061      5.1351273    
+     97900        2000  -0              4.5597248      4.7585062      5.1351267    
+     98000        2000  -0              4.5597258      4.7585063      5.1351262    
+     98100        2000  -0              4.5597267      4.7585065      5.1351257    
+     98200        2000  -0              4.5597277      4.7585066      5.1351252    
+     98300        2000  -0              4.5597286      4.7585068      5.1351247    
+     98400        2000  -0              4.5597296      4.7585069      5.1351241    
+     98500        2000  -0              4.5597305      4.758507       5.1351236    
+     98600        2000  -0              4.5597315      4.7585072      5.1351231    
+     98700        2000  -0              4.5597324      4.7585073      5.1351226    
+     98800        2000  -0              4.5597334      4.7585075      5.1351221    
+     98900        2000  -0              4.5597343      4.7585076      5.1351215    
+     99000        2000  -0              4.5597353      4.7585077      5.135121     
+     99100        2000  -0              4.5597362      4.7585079      5.1351205    
+     99200        2000  -0              4.5597372      4.758508       5.13512      
+     99300        2000  -0              4.5597381      4.7585082      5.1351195    
+     99400        2000  -0              4.5597391      4.7585083      5.1351189    
+     99500        2000  -0              4.55974        4.7585084      5.1351184    
+     99600        2000  -0              4.559741       4.7585086      5.1351179    
+     99700        2000  -0              4.5597419      4.7585087      5.1351174    
+     99800        2000  -0              4.5597429      4.7585089      5.1351169    
+     99900        2000  -0              4.5597438      4.758509       5.1351164    
+    100000        2000  -0              4.5597448      4.7585091      5.1351158    
+Loop time of 28.5137 on 4 procs for 100000 steps with 2000 atoms
+
+Performance: 303012.391 tau/day, 3507.088 timesteps/s, 7.014 Matom-step/s
+98.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 13.673     | 14.898     | 16.176     |  28.4 | 52.25
+Neigh   | 0.73867    | 0.77521    | 0.81583    |   4.0 |  2.72
+Comm    | 4.3336     | 5.8757     | 7.3155     |  50.3 | 20.61
+Output  | 0.020967   | 0.022222   | 0.025301   |   1.2 |  0.08
+Modify  | 6.3623     | 6.5284     | 6.7446     |   5.7 | 22.90
+Other   |            | 0.4143     |            |       |  1.45
+
+Nlocal:            500 ave         502 max         498 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:          548.5 ave         556 max         542 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+Neighs:        2427.25 ave        2528 max        2355 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 9709
+Ave neighs/atom = 4.8545
+Neighbor list builds = 5271
+Dangerous builds = 0
+
+Total wall time: 0:00:29
diff --git a/examples/granular/log.28Mar23.pour.heat.g++.1 b/examples/granular/log.28Mar23.pour.heat.g++.1
deleted file mode 100644
index 9ee7612e45..0000000000
--- a/examples/granular/log.28Mar23.pour.heat.g++.1
+++ /dev/null
@@ -1,1168 +0,0 @@
-LAMMPS (28 Mar 2023 - Development)
-# pour one types of particles into cylinder and oscillate
-# temperature of the bottom plate
-
-variable        name string heat_plate
-
-atom_style      sphere
-units           lj
-
-###############################################
-# Geometry-related parameters
-###############################################
-
-variable        boxx equal 10
-variable        boxy equal 10
-variable        boxz equal 50
-
-variable        drum_rad equal ${boxx}*0.5
-variable        drum_rad equal 10*0.5
-variable        drum_height equal 30
-
-variable        xc equal 0.5*${boxx}
-variable        xc equal 0.5*10
-variable        yc equal 0.5*${boxx}
-variable        yc equal 0.5*10
-variable        zc equal 0.5*${boxz}
-variable        zc equal 0.5*50
-
-###############################################
-# Particle-related parameters
-###############################################
-variable        rlo equal 0.25
-variable        rhi equal 0.5
-variable        dlo equal 2.0*${rlo}
-variable        dlo equal 2.0*0.25
-variable        dhi equal 2.0*${rhi}
-variable        dhi equal 2.0*0.5
-
-variable        cyl_rad_inner equal ${drum_rad}-1.1*${rhi}
-variable        cyl_rad_inner equal 5-1.1*${rhi}
-variable        cyl_rad_inner equal 5-1.1*0.5
-
-variable        dens equal 1.0
-
-variable skin equal 0.4*${rhi}
-variable skin equal 0.4*0.5
-
-#############
-processors * * 1
-region          boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz}
-region          boxreg block 0 10 0 ${boxy} 0 ${boxz}
-region          boxreg block 0 10 0 10 0 ${boxz}
-region          boxreg block 0 10 0 10 0 50
-create_box      2 boxreg
-Created orthogonal box = (0 0 0) to (10 10 50)
-  1 by 1 by 1 MPI processor grid
-change_box      all boundary p p f
-Changing box ...
-
-pair_style      granular
-pair_coeff      * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0
-
-region          curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in
-region          curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in
-region          curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in
-region          curved_wall cylinder z 5 5 5 0 ${drum_height} side in
-region          curved_wall cylinder z 5 5 5 0 30 side in
-region          bottom_wall plane ${xc} ${yc} 0 0 0 1 side in
-region          bottom_wall plane 5 ${yc} 0 0 0 1 side in
-region          bottom_wall plane 5 5 0 0 0 1 side in
-
-region          insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
-region          insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
-region          insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz}
-region          insreg cylinder z 5 5 4.45 ${drum_height} ${boxz}
-region          insreg cylinder z 5 5 4.45 30 ${boxz}
-region          insreg cylinder z 5 5 4.45 30 50
-
-fix             0 all property/atom temperature heatflow
-WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194)
-fix             1 all balance 100 1.0 shift xy 5 1.1
-fix             2 all nve/sphere
-fix             3 all heat/flow constant 1.0
-fix             grav all gravity 10 vector 0 0 -1
-fix             ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
-fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
-fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
-fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens}
-fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1
-Particle insertion: 594 every 400 steps, 1000 by step 401
-fix             ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
-fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
-fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
-fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens}
-fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1
-Particle insertion: 594 every 400 steps, 1000 by step 401
-
-comm_modify     vel yes
-
-neighbor        ${skin} bin
-neighbor        0.2 bin
-neigh_modify    delay 0 every 1 check yes
-
-variable        oscillate equal 1.0*sin(step*0.0001)
-
-fix             4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall
-fix             5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate
-
-thermo_style    custom step atoms ke pxx pyy pzz
-thermo_modify   lost warn
-thermo          100
-
-timestep        0.001
-
-dump           1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow
-dump           1 all custom 1000 heat_plate.dump id type radius mass x y z temperature heatflow
-
-run             100000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.2
-  ghost atom cutoff = 1.2
-  binsize = 0.6, bins = 17 17 84
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair granular, perpetual
-      attributes: half, newton on, size, history
-      pair build: half/size/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.944 | 5.944 | 5.944 Mbytes
-   Step        Atoms        KinEng          Pxx            Pyy            Pzz      
-         0           0  -0              0              0              0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       100         536  -0              0              0              7.4220499    
-       200         536  -0              0              0              10.753096    
-       300         536  -0              0              0              13.500241    
-       400         536  -0              0              0              18.036636    
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       500         903  -0              0              0              25.955524    
-       600         903  -0              0              0              32.116907    
-       700         903  -0              0.03620165     0.033499977    32.179357    
-       800         903  -0              0.2106713      0.26431108     36.206318    
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       900        1265  -0              0.2667335      0.20266671     44.177757    
-      1000        1265  -0              0.51829264     0.67739216     49.904079    
-      1100        1265  -0              0.87526847     0.66040207     53.13465     
-      1200        1265  -0              0.7989492      0.81976513     54.277194    
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-      1300        1618  -0              1.0736038      1.2317728      60.921948    
-      1400        1618  -0              3.6835952      3.1929764      60.725834    
-      1500        1618  -0              2.756994       2.611876       61.575807    
-      1600        1618  -0              3.3981246      3.253067       61.920098    
-      1700        2000  -0              3.8273855      3.6731016      68.643557    
-      1800        2000  -0              4.7528855      4.4495018      69.914035    
-      1900        2000  -0              5.1197897      5.3612522      76.341875    
-      2000        2000  -0              7.4609619      7.3959134      76.619654    
-      2100        2000  -0              6.8808532      7.6237902      73.684129    
-      2200        2000  -0              10.034925      9.4881564      72.897703    
-      2300        2000  -0              10.110575      10.379096      70.330499    
-      2400        2000  -0              12.458237      12.285825      68.726515    
-      2500        2000  -0              11.081771      11.120864      59.216898    
-      2600        2000  -0              11.441977      11.532286      57.698842    
-      2700        2000  -0              12.285359      11.905254      56.086117    
-      2800        2000  -0              13.392058      13.168532      54.678918    
-      2900        2000  -0              12.439277      12.212282      49.214122    
-      3000        2000  -0              11.12664       11.09865       43.35763     
-      3100        2000  -0              12.899283      12.735645      45.72121     
-      3200        2000  -0              13.397802      12.892421      40.82795     
-      3300        2000  -0              11.935141      11.858897      33.412627    
-      3400        2000  -0              12.005889      11.539848      29.290034    
-      3500        2000  -0              13.311405      13.11741       27.54997     
-      3600        2000  -0              11.985219      11.954031      21.79518     
-      3700        2000  -0              10.728636      9.800667       14.497682    
-      3800        2000  -0              10.082744      9.6420894      12.241554    
-      3900        2000  -0              9.6227604      9.1331298      10.31104     
-      4000        2000  -0              8.9197423      8.5118438      7.6564098    
-      4100        2000  -0              8.224539       7.765121       6.4246439    
-      4200        2000  -0              7.8352874      7.3855212      5.9657978    
-      4300        2000  -0              7.84891        7.3973377      6.2217099    
-      4400        2000  -0              7.9743441      7.5242803      6.7082653    
-      4500        2000  -0              7.9906412      7.5831386      6.7093176    
-      4600        2000  -0              7.9382395      7.4929459      6.4150432    
-      4700        2000  -0              7.9318996      7.4971722      6.4746841    
-      4800        2000  -0              7.9685751      7.5471868      6.6574514    
-      4900        2000  -0              7.9524289      7.516294       6.5660525    
-      5000        2000  -0              7.9378811      7.5115542      6.5001617    
-      5100        2000  -0              7.9266301      7.5073503      6.5253548    
-      5200        2000  -0              7.9434374      7.5177496      6.5845847    
-      5300        2000  -0              7.9305032      7.5191693      6.5372085    
-      5400        2000  -0              7.9402877      7.5254309      6.5520449    
-      5500        2000  -0              7.9427052      7.5280949      6.5557961    
-      5600        2000  -0              7.9391493      7.5233972      6.5331874    
-      5700        2000  -0              7.9399937      7.5202519      6.543535     
-      5800        2000  -0              7.9398529      7.5228566      6.54443      
-      5900        2000  -0              7.9410688      7.5260002      6.5435973    
-      6000        2000  -0              7.941019       7.5216292      6.5431831    
-      6100        2000  -0              7.9390808      7.5219254      6.5415317    
-      6200        2000  -0              7.9481596      7.5395611      6.5622388    
-      6300        2000  -0              7.9490652      7.5315638      6.5562056    
-      6400        2000  -0              7.9427506      7.5243388      6.5431344    
-      6500        2000  -0              7.9452629      7.5265503      6.5495796    
-      6600        2000  -0              7.9458414      7.5249099      6.5533876    
-      6700        2000  -0              7.94418        7.525769       6.5394106    
-      6800        2000  -0              7.943729       7.5287032      6.5405826    
-      6900        2000  -0              7.947609       7.5300725      6.5559575    
-      7000        2000  -0              7.9443102      7.5257838      6.5463817    
-      7100        2000  -0              7.9441301      7.5276861      6.5381619    
-      7200        2000  -0              7.9454486      7.5282359      6.5456825    
-      7300        2000  -0              7.945263       7.5286763      6.5512798    
-      7400        2000  -0              7.9420874      7.527752       6.5445142    
-      7500        2000  -0              7.9441062      7.5272938      6.5441649    
-      7600        2000  -0              7.9457317      7.528108       6.5503985    
-      7700        2000  -0              7.9440802      7.5278111      6.5470895    
-      7800        2000  -0              7.9431937      7.5265385      6.541355     
-      7900        2000  -0              7.9443162      7.5279484      6.5500105    
-      8000        2000  -0              7.9494361      7.5285053      6.5534428    
-      8100        2000  -0              7.946984       7.5263991      6.5455634    
-      8200        2000  -0              7.9484464      7.5274982      6.5494966    
-      8300        2000  -0              7.9481535      7.5274655      6.5501241    
-      8400        2000  -0              7.9479539      7.5273074      6.5488317    
-      8500        2000  -0              7.9485734      7.5277795      6.5512236    
-      8600        2000  -0              7.9479221      7.528244       6.5500855    
-      8700        2000  -0              7.9478183      7.5276603      6.5489063    
-      8800        2000  -0              7.948203       7.5284835      6.5517141    
-      8900        2000  -0              7.9485476      7.5282914      6.5523536    
-      9000        2000  -0              7.9480852      7.527842       6.5485105    
-      9100        2000  -0              7.9503303      7.5292996      6.5521516    
-      9200        2000  -0              7.9484069      7.5284723      6.5532887    
-      9300        2000  -0              7.9477781      7.5273643      6.5479285    
-      9400        2000  -0              7.9480058      7.5281007      6.5494258    
-      9500        2000  -0              7.9502363      7.5292831      6.5551525    
-      9600        2000  -0              7.9491036      7.5284568      6.5495709    
-      9700        2000  -0              7.9486046      7.5277883      6.5479749    
-      9800        2000  -0              7.949523       7.5288246      6.5522055    
-      9900        2000  -0              7.9494267      7.5284447      6.5514459    
-     10000        2000  -0              7.9488016      7.5280346      6.5482727    
-     10100        2000  -0              7.9490863      7.5283793      6.5508377    
-     10200        2000  -0              7.9494738      7.5286559      6.5521934    
-     10300        2000  -0              7.94897        7.5280769      6.5494088    
-     10400        2000  -0              7.9491066      7.52825        6.5501939    
-     10500        2000  -0              7.9493209      7.5285384      6.5519118    
-     10600        2000  -0              7.9491644      7.5282301      6.5502712    
-     10700        2000  -0              7.9491801      7.5281441      6.5499963    
-     10800        2000  -0              7.9493282      7.5284381      6.5515091    
-     10900        2000  -0              7.9492367      7.5283402      6.5507061    
-     11000        2000  -0              7.9491668      7.5282029      6.5500415    
-     11100        2000  -0              7.9493582      7.5283461      6.5510357    
-     11200        2000  -0              7.949305       7.5283898      6.55098      
-     11300        2000  -0              7.9491619      7.5282773      6.5501609    
-     11400        2000  -0              7.9492854      7.5283288      6.5506804    
-     11500        2000  -0              7.9493516      7.5283815      6.5509932    
-     11600        2000  -0              7.9492185      7.5283196      6.5504137    
-     11700        2000  -0              7.9492341      7.5283288      6.5505111    
-     11800        2000  -0              7.9493062      7.5283673      6.5508542    
-     11900        2000  -0              7.9492738      7.5283272      6.5506104    
-     12000        2000  -0              7.9492546      7.5283062      6.5505492    
-     12100        2000  -0              7.9492631      7.5283416      6.5507445    
-     12200        2000  -0              7.9492627      7.5283173      6.5506804    
-     12300        2000  -0              7.9492692      7.5282802      6.5506371    
-     12400        2000  -0              7.9492646      7.5282953      6.550753     
-     12500        2000  -0              7.9492316      7.5282905      6.5507057    
-     12600        2000  -0              7.9492342      7.5282624      6.5506826    
-     12700        2000  -0              7.9492517      7.5282775      6.5507828    
-     12800        2000  -0              7.9492092      7.5282666      6.5507381    
-     12900        2000  -0              7.9491704      7.528266       6.550672     
-     13000        2000  -0              7.9491743      7.5282771      6.550743     
-     13100        2000  -0              7.9491605      7.5282824      6.5507079    
-     13200        2000  -0              7.9491217      7.5282926      6.5506177    
-     13300        2000  -0              7.9491063      7.5283202      6.5506443    
-     13400        2000  -0              7.949103       7.5283325      6.5506231    
-     13500        2000  -0              7.9490907      7.5283364      6.5505438    
-     13600        2000  -0              7.9490835      7.5283584      6.5505599    
-     13700        2000  -0              7.9490777      7.5283759      6.5505599    
-     13800        2000  -0              7.9490712      7.5283756      6.5504932    
-     13900        2000  -0              7.9490785      7.5283817      6.5505065    
-     14000        2000  -0              7.9490815      7.5283933      6.5505387    
-     14100        2000  -0              7.9490684      7.528393       6.5504862    
-     14200        2000  -0              7.9490688      7.5283905      6.5504794    
-     14300        2000  -0              7.9490814      7.5283907      6.5505315    
-     14400        2000  -0              7.9490755      7.5283879      6.5505125    
-     14500        2000  -0              7.949065       7.5283808      6.5504867    
-     14600        2000  -0              7.9490721      7.5283768      6.5505326    
-     14700        2000  -0              7.9490774      7.5283658      6.5505527    
-     14800        2000  -0              7.9490719      7.5283503      6.5505371    
-     14900        2000  -0              7.9490734      7.5283397      6.5505695    
-     15000        2000  -0              7.9490832      7.5283255      6.5506123    
-     15100        2000  -0              7.9490922      7.5283034      6.5506235    
-     15200        2000  -0              7.9491032      7.5282854      6.550654     
-     15300        2000  -0              7.9491184      7.5282713      6.5507005    
-     15400        2000  -0              7.9491364      7.5282536      6.5507233    
-     15500        2000  -0              7.9491577      7.5282382      6.5507454    
-     15600        2000  -0              7.949183       7.5282317      6.550776     
-     15700        2000  -0              7.9491951      7.5282268      6.5507835    
-     15800        2000  -0              7.9492105      7.5282249      6.5507815    
-     15900        2000  -0              7.9492261      7.5282273      6.5507862    
-     16000        2000  -0              7.949236       7.5282329      6.5507802    
-     16100        2000  -0              7.9492433      7.5282403      6.5507646    
-     16200        2000  -0              7.9492443      7.5282461      6.5507548    
-     16300        2000  -0              7.9492487      7.528255       6.5507491    
-     16400        2000  -0              7.9492492      7.5282612      6.5507372    
-     16500        2000  -0              7.9492486      7.5282664      6.5507287    
-     16600        2000  -0              7.9492482      7.5282702      6.5507259    
-     16700        2000  -0              7.9492484      7.528271       6.550724     
-     16800        2000  -0              7.949248       7.5282702      6.550724     
-     16900        2000  -0              7.9492465      7.5282682      6.5507268    
-     17000        2000  -0              7.9492458      7.5282638      6.550732     
-     17100        2000  -0              7.9492503      7.5282577      6.5507415    
-     17200        2000  -0              7.949245       7.528249       6.5507522    
-     17300        2000  -0              7.949242       7.5282399      6.5507633    
-     17400        2000  -0              7.9492423      7.5282314      6.5507781    
-     17500        2000  -0              7.9492337      7.5282196      6.5507929    
-     17600        2000  -0              7.9492257      7.5282097      6.5508056    
-     17700        2000  -0              7.9492144      7.528202       6.5508153    
-     17800        2000  -0              7.9492005      7.5281972      6.5508223    
-     17900        2000  -0              7.9491836      7.5281958      6.5508215    
-     18000        2000  -0              7.949164       7.5281986      6.550812     
-     18100        2000  -0              7.949143       7.5282062      6.5507959    
-     18200        2000  -0              7.9491222      7.5282177      6.550773     
-     18300        2000  -0              7.9491032      7.5282315      6.5507447    
-     18400        2000  -0              7.9490869      7.5282471      6.5507157    
-     18500        2000  -0              7.9490738      7.5282631      6.5506876    
-     18600        2000  -0              7.9490639      7.5282782      6.5506612    
-     18700        2000  -0              7.9490575      7.5282917      6.5506397    
-     18800        2000  -0              7.9490536      7.5283031      6.5506231    
-     18900        2000  -0              7.9490511      7.5283122      6.5506095    
-     19000        2000  -0              7.9490498      7.528319       6.5505999    
-     19100        2000  -0              7.9490494      7.5283236      6.5505947    
-     19200        2000  -0              7.9490504      7.5283266      6.5505913    
-     19300        2000  -0              7.9490487      7.5283271      6.5505908    
-     19400        2000  -0              7.9490481      7.5283251      6.5505927    
-     19500        2000  -0              7.9490469      7.5283215      6.550597     
-     19600        2000  -0              7.949046       7.5283161      6.5506036    
-     19700        2000  -0              7.9490455      7.5283086      6.5506131    
-     19800        2000  -0              7.9490454      7.5282989      6.5506262    
-     19900        2000  -0              7.9490466      7.528287       6.550643     
-     20000        2000  -0              7.9490497      7.5282729      6.5506641    
-     20100        2000  -0              7.9490553      7.5282568      6.5506893    
-     20200        2000  -0              7.949064       7.5282394      6.5507187    
-     20300        2000  -0              7.9490762      7.5282213      6.5507507    
-     20400        2000  -0              7.949092       7.5282037      6.5507836    
-     20500        2000  -0              7.94911        7.5281878      6.5508144    
-     20600        2000  -0              7.9491297      7.5281748      6.5508407    
-     20700        2000  -0              7.9491494      7.5281658      6.5508604    
-     20800        2000  -0              7.9491678      7.528161       6.5508721    
-     20900        2000  -0              7.9491837      7.5281604      6.5508761    
-     21000        2000  -0              7.9491965      7.5281634      6.5508735    
-     21100        2000  -0              7.949206       7.5281691      6.5508664    
-     21200        2000  -0              7.9492125      7.5281763      6.5508566    
-     21300        2000  -0              7.9492165      7.5281841      6.5508459    
-     21400        2000  -0              7.9492186      7.5281916      6.5508355    
-     21500        2000  -0              7.9492193      7.5281981      6.5508266    
-     21600        2000  -0              7.9492209      7.5282042      6.5508206    
-     21700        2000  -0              7.9492183      7.5282068      6.5508151    
-     21800        2000  -0              7.9492181      7.5282082      6.550813     
-     21900        2000  -0              7.9492172      7.5282078      6.5508133    
-     22000        2000  -0              7.9492165      7.5282053      6.5508164    
-     22100        2000  -0              7.949216       7.5282009      6.5508221    
-     22200        2000  -0              7.9492152      7.5281947      6.5508303    
-     22300        2000  -0              7.9492139      7.5281868      6.5508407    
-     22400        2000  -0              7.9492119      7.5281776      6.5508533    
-     22500        2000  -0              7.9492085      7.5281675      6.5508672    
-     22600        2000  -0              7.9492032      7.5281571      6.5508813    
-     22700        2000  -0              7.9491954      7.5281475      6.5508947    
-     22800        2000  -0              7.9491847      7.5281397      6.5509055    
-     22900        2000  -0              7.9491707      7.5281345      6.5509114    
-     23000        2000  -0              7.9491537      7.5281331      6.5509109    
-     23100        2000  -0              7.9491342      7.528136       6.5509027    
-     23200        2000  -0              7.9491134      7.5281433      6.5508866    
-     23300        2000  -0              7.9490926      7.5281544      6.5508637    
-     23400        2000  -0              7.9490734      7.5281684      6.5508363    
-     23500        2000  -0              7.9490569      7.528184       6.550807     
-     23600        2000  -0              7.9490436      7.5281999      6.5507785    
-     23700        2000  -0              7.9490338      7.5282151      6.5507528    
-     23800        2000  -0              7.9490271      7.5282287      6.550731     
-     23900        2000  -0              7.9490229      7.5282402      6.5507135    
-     24000        2000  -0              7.949022       7.5282475      6.5507052    
-     24100        2000  -0              7.9490192      7.5282571      6.5506903    
-     24200        2000  -0              7.9490187      7.5282612      6.5506857    
-     24300        2000  -0              7.9490182      7.5282637      6.5506814    
-     24400        2000  -0              7.9490176      7.5282644      6.5506802    
-     24500        2000  -0              7.9490169      7.5282632      6.5506827    
-     24600        2000  -0              7.9490162      7.52826        6.5506869    
-     24700        2000  -0              7.949015       7.5282547      6.5506925    
-     24800        2000  -0              7.9490143      7.5282475      6.5507019    
-     24900        2000  -0              7.9490142      7.5282382      6.5507152    
-     25000        2000  -0              7.949015       7.5282266      6.5507309    
-     25100        2000  -0              7.9490178      7.5282127      6.5507512    
-     25200        2000  -0              7.9490231      7.5281971      6.5507767    
-     25300        2000  -0              7.9490313      7.5281798      6.5508053    
-     25400        2000  -0              7.949043       7.5281617      6.5508367    
-     25500        2000  -0              7.9490581      7.5281441      6.5508697    
-     25600        2000  -0              7.949076       7.5281281      6.5509009    
-     25700        2000  -0              7.9490959      7.528112       6.550928     
-     25800        2000  -0              7.9491161      7.5281041      6.5509477    
-     25900        2000  -0              7.9491345      7.5280996      6.5509612    
-     26000        2000  -0              7.9491506      7.5280986      6.5509657    
-     26100        2000  -0              7.9491638      7.5281011      6.5509636    
-     26200        2000  -0              7.949174       7.5281064      6.5509573    
-     26300        2000  -0              7.949181       7.5281134      6.5509475    
-     26400        2000  -0              7.9491854      7.5281211      6.5509367    
-     26500        2000  -0              7.9491879      7.5281286      6.5509264    
-     26600        2000  -0              7.9491889      7.5281353      6.5509172    
-     26700        2000  -0              7.9491886      7.5281409      6.5509104    
-     26800        2000  -0              7.9491886      7.5281441      6.5509048    
-     26900        2000  -0              7.9491879      7.5281458      6.5509024    
-     27000        2000  -0              7.9491875      7.5281457      6.5509025    
-     27100        2000  -0              7.949187       7.5281435      6.5509052    
-     27200        2000  -0              7.9491866      7.5281393      6.5509102    
-     27300        2000  -0              7.9491861      7.5281333      6.5509181    
-     27400        2000  -0              7.9491851      7.5281257      6.5509283    
-     27500        2000  -0              7.9491834      7.5281166      6.5509402    
-     27600        2000  -0              7.9491805      7.5281065      6.550954     
-     27700        2000  -0              7.9491758      7.5280961      6.5509683    
-     27800        2000  -0              7.9491687      7.5280862      6.5509818    
-     27900        2000  -0              7.9491588      7.5280779      6.5509931    
-     28000        2000  -0              7.9491457      7.5280721      6.5510002    
-     28100        2000  -0              7.9491294      7.5280699      6.551001     
-     28200        2000  -0              7.9491105      7.5280718      6.5509942    
-     28300        2000  -0              7.9490901      7.5280782      6.5509797    
-     28400        2000  -0              7.9490695      7.5280885      6.550958     
-     28500        2000  -0              7.9490501      7.5281019      6.5509312    
-     28600        2000  -0              7.9490332      7.5281172      6.5509022    
-     28700        2000  -0              7.9490195      7.5281331      6.5508735    
-     28800        2000  -0              7.9490075      7.528149       6.5508475    
-     28900        2000  -0              7.9490015      7.528163       6.5508246    
-     29000        2000  -0              7.9489976      7.5281742      6.5508062    
-     29100        2000  -0              7.9489952      7.5281837      6.5507921    
-     29200        2000  -0              7.948994       7.5281911      6.550782     
-     29300        2000  -0              7.9489934      7.5281962      6.5507753    
-     29400        2000  -0              7.9489932      7.5281992      6.5507715    
-     29500        2000  -0              7.9489929      7.5282002      6.5507702    
-     29600        2000  -0              7.9489925      7.5281992      6.5507714    
-     29700        2000  -0              7.9489918      7.5281964      6.5507748    
-     29800        2000  -0              7.948991       7.5281916      6.5507805    
-     29900        2000  -0              7.9489903      7.5281848      6.5507891    
-     30000        2000  -0              7.9489901      7.5281759      6.5508007    
-     30100        2000  -0              7.9489909      7.5281648      6.5508159    
-     30200        2000  -0              7.9489933      7.5281515      6.5508353    
-     30300        2000  -0              7.948998       7.5281362      6.550859     
-     30400        2000  -0              7.9490056      7.5281192      6.5508868    
-     30500        2000  -0              7.9490165      7.5281012      6.5509178    
-     30600        2000  -0              7.9490309      7.5280833      6.5509503    
-     30700        2000  -0              7.9490483      7.5280667      6.5509821    
-     30800        2000  -0              7.9490676      7.5280525      6.5510103    
-     30900        2000  -0              7.9490876      7.5280418      6.5510325    
-     31000        2000  -0              7.9491067      7.5280353      6.5510472    
-     31100        2000  -0              7.9491237      7.5280331      6.551054     
-     31200        2000  -0              7.9491378      7.5280348      6.5510539    
-     31300        2000  -0              7.9491487      7.5280394      6.5510483    
-     31400        2000  -0              7.9491564      7.5280461      6.5510392    
-     31500        2000  -0              7.9491615      7.5280537      6.5510287    
-     31600        2000  -0              7.9491644      7.5280614      6.551018     
-     31700        2000  -0              7.9491657      7.5280683      6.5510084    
-     31800        2000  -0              7.949166       7.528074       6.5510005    
-     31900        2000  -0              7.9491658      7.5280781      6.5509948    
-     32000        2000  -0              7.9491652      7.5280804      6.5509914    
-     32100        2000  -0              7.949165       7.5280809      6.5509907    
-     32200        2000  -0              7.9491641      7.5280793      6.5509925    
-     32300        2000  -0              7.9491637      7.5280757      6.5509969    
-     32400        2000  -0              7.9491632      7.5280703      6.5510038    
-     32500        2000  -0              7.9491625      7.5280632      6.5510132    
-     32600        2000  -0              7.9491611      7.5280545      6.5510247    
-     32700        2000  -0              7.9491587      7.5280447      6.5510379    
-     32800        2000  -0              7.9491546      7.5280344      6.551052     
-     32900        2000  -0              7.9491484      7.5280242      6.5510659    
-     33000        2000  -0              7.9491395      7.5280153      6.5510781    
-     33100        2000  -0              7.9491275      7.5280085      6.5510867    
-     33200        2000  -0              7.9491123      7.528005       6.5510898    
-     33300        2000  -0              7.9490942      7.5280055      6.5510857    
-     33400        2000  -0              7.9490743      7.5280104      6.5510737    
-     33500        2000  -0              7.9490536      7.5280195      6.5510543    
-     33600        2000  -0              7.9490337      7.5280319      6.5510291    
-     33700        2000  -0              7.9490159      7.5280467      6.5510006    
-     33800        2000  -0              7.9490011      7.5280624      6.5509715    
-     33900        2000  -0              7.9489897      7.528078       6.5509442    
-     34000        2000  -0              7.9489816      7.5280924      6.5509203    
-     34100        2000  -0              7.9489763      7.528105       6.5509004    
-     34200        2000  -0              7.9489732      7.5281155      6.5508849    
-     34300        2000  -0              7.9489717      7.5281236      6.5508735    
-     34400        2000  -0              7.948971       7.5281295      6.5508656    
-     34500        2000  -0              7.9489707      7.5281332      6.5508608    
-     34600        2000  -0              7.9489705      7.5281349      6.5508586    
-     34700        2000  -0              7.9489701      7.5281347      6.5508588    
-     34800        2000  -0              7.9489695      7.5281326      6.5508613    
-     34900        2000  -0              7.9489672      7.5281294      6.5508657    
-     35000        2000  -0              7.9489679      7.5281227      6.5508731    
-     35100        2000  -0              7.9489674      7.5281145      6.5508833    
-     35200        2000  -0              7.9489677      7.5281044      6.5508973    
-     35300        2000  -0              7.9489695      7.5280919      6.550915     
-     35400        2000  -0              7.948973       7.5280774      6.5509365    
-     35500        2000  -0              7.9489794      7.5280611      6.5509628    
-     35600        2000  -0              7.9489889      7.5280435      6.5509926    
-     35700        2000  -0              7.9490018      7.5280255      6.5510245    
-     35800        2000  -0              7.949018       7.5280082      6.5510567    
-     35900        2000  -0              7.9490366      7.5279929      6.5510867    
-     36000        2000  -0              7.9490564      7.5279807      6.5511115    
-     36100        2000  -0              7.949076       7.5279725      6.5511293    
-     36200        2000  -0              7.949094       7.5279685      6.5511394    
-     36300        2000  -0              7.9491093      7.5279687      6.5511419    
-     36400        2000  -0              7.9491215      7.5279722      6.5511382    
-     36500        2000  -0              7.9491305      7.5279782      6.5511304    
-     36600        2000  -0              7.9491366      7.5279855      6.5511203    
-     36700        2000  -0              7.9491403      7.5279933      6.5511095    
-     36800        2000  -0              7.9491422      7.5280006      6.5510994    
-     36900        2000  -0              7.9491429      7.5280069      6.5510907    
-     37000        2000  -0              7.9491428      7.5280118      6.551084     
-     37100        2000  -0              7.9491423      7.5280149      6.5510796    
-     37200        2000  -0              7.9491417      7.5280162      6.5510777    
-     37300        2000  -0              7.9491412      7.5280155      6.5510784    
-     37400        2000  -0              7.9491407      7.5280129      6.5510816    
-     37500        2000  -0              7.9491403      7.5280083      6.5510874    
-     37600        2000  -0              7.9491397      7.528002       6.5510957    
-     37700        2000  -0              7.9491387      7.527994       6.5511062    
-     37800        2000  -0              7.9491368      7.5279847      6.5511187    
-     37900        2000  -0              7.9491337      7.5279745      6.5511324    
-     38000        2000  -0              7.9491286      7.5279642      6.5511466    
-     38100        2000  -0              7.9491211      7.5279546      6.5511598    
-     38200        2000  -0              7.9491106      7.5279467      6.5511704    
-     38300        2000  -0              7.9490969      7.5279415      6.5511764    
-     38400        2000  -0              7.9490802      7.52794        6.5511759    
-     38500        2000  -0              7.9490611      7.5279428      6.5511678    
-     38600        2000  -0              7.9490407      7.5279499      6.5511519    
-     38700        2000  -0              7.9490203      7.5279608      6.5511293    
-     38800        2000  -0              7.9490014      7.5279745      6.5511022    
-     38900        2000  -0              7.9489851      7.5279899      6.5510732    
-     39000        2000  -0              7.9489721      7.5280057      6.5510448    
-     39100        2000  -0              7.9489624      7.5280208      6.5510192    
-     39200        2000  -0              7.9489558      7.5280344      6.5509973    
-     39300        2000  -0              7.9489516      7.528046       6.5509797    
-     39400        2000  -0              7.9489493      7.5280554      6.5509663    
-     39500        2000  -0              7.9489481      7.5280625      6.5509567    
-     39600        2000  -0              7.9489476      7.5280674      6.5509503    
-     39700        2000  -0              7.9489475      7.5280702      6.5509463    
-     39800        2000  -0              7.9489472      7.5280711      6.5509448    
-     39900        2000  -0              7.9489468      7.5280701      6.5509455    
-     40000        2000  -0              7.9489461      7.5280673      6.5509484    
-     40100        2000  -0              7.9489453      7.5280625      6.5509538    
-     40200        2000  -0              7.9489445      7.5280556      6.5509619    
-     40300        2000  -0              7.9489443      7.5280466      6.550973     
-     40400        2000  -0              7.948945       7.5280353      6.5509879    
-     40500        2000  -0              7.9489474      7.5280219      6.5510068    
-     40600        2000  -0              7.9489521      7.5280065      6.5510299    
-     40700        2000  -0              7.9489597      7.5279895      6.5510571    
-     40800        2000  -0              7.9489706      7.5279716      6.5510876    
-     40900        2000  -0              7.9489848      7.5279537      6.5511196    
-     41000        2000  -0              7.9490019      7.5279372      6.5511508    
-     41100        2000  -0              7.949021       7.5279231      6.5511783    
-     41200        2000  -0              7.9490405      7.5279137      6.5512001    
-     41300        2000  -0              7.9490593      7.5279062      6.551214     
-     41400        2000  -0              7.9490759      7.527904       6.5512202    
-     41500        2000  -0              7.9490897      7.5279058      6.5512195    
-     41600        2000  -0              7.9491004      7.5279105      6.5512136    
-     41700        2000  -0              7.9491078      7.5279171      6.5512042    
-     41800        2000  -0              7.9491126      7.5279247      6.5511933    
-     41900        2000  -0              7.9491153      7.5279324      6.5511823    
-     42000        2000  -0              7.9491164      7.5279393      6.5511724    
-     42100        2000  -0              7.9491165      7.527945       6.5511641    
-     42200        2000  -0              7.949116       7.5279491      6.5511581    
-     42300        2000  -0              7.9491153      7.5279515      6.5511543    
-     42400        2000  -0              7.9491145      7.5279519      6.5511532    
-     42500        2000  -0              7.9491138      7.5279504      6.5511545    
-     42600        2000  -0              7.9491132      7.527947       6.5511584    
-     42700        2000  -0              7.9491125      7.5279417      6.5511649    
-     42800        2000  -0              7.9491115      7.5279347      6.5511737    
-     42900        2000  -0              7.9491099      7.5279262      6.5511847    
-     43000        2000  -0              7.9491074      7.5279165      6.5511975    
-     43100        2000  -0              7.9491033      7.5279061      6.5512112    
-     43200        2000  -0              7.9490971      7.5278959      6.5512249    
-     43300        2000  -0              7.9490883      7.5278868      6.5512371    
-     43400        2000  -0              7.9490764      7.5278798      6.5512459    
-     43500        2000  -0              7.9490614      7.5278759      6.5512494    
-     43600        2000  -0              7.9490435      7.5278759      6.5512459    
-     43700        2000  -0              7.9490235      7.5278802      6.5512346    
-     43800        2000  -0              7.9490027      7.5278887      6.5512158    
-     43900        2000  -0              7.9489825      7.5279007      6.551191     
-     44000        2000  -0              7.9489642      7.5279152      6.5511627    
-     44100        2000  -0              7.9489489      7.5279308      6.5511334    
-     44200        2000  -0              7.9489368      7.5279464      6.5511056    
-     44300        2000  -0              7.9489281      7.5279609      6.5510809    
-     44400        2000  -0              7.9489222      7.5279737      6.5510603    
-     44500        2000  -0              7.9489186      7.5279844      6.551044     
-     44600        2000  -0              7.9489166      7.5279929      6.5510317    
-     44700        2000  -0              7.9489156      7.527999       6.551023     
-     44800        2000  -0              7.948915       7.5280031      6.5510175    
-     44900        2000  -0              7.9489146      7.5280051      6.5510146    
-     45000        2000  -0              7.948914       7.5280052      6.5510141    
-     45100        2000  -0              7.9489131      7.5280035      6.5510158    
-     45200        2000  -0              7.948912       7.5279999      6.5510197    
-     45300        2000  -0              7.9489109      7.5279944      6.5510261    
-     45400        2000  -0              7.94891        7.5279869      6.5510353    
-     45500        2000  -0              7.9489098      7.5279772      6.5510478    
-     45600        2000  -0              7.9489107      7.5279654      6.551064     
-     45700        2000  -0              7.9489134      7.5279514      6.5510843    
-     45800        2000  -0              7.9489186      7.5279356      6.5511089    
-     45900        2000  -0              7.9489269      7.5279183      6.5511373    
-     46000        2000  -0              7.9489386      7.5279003      6.5511685    
-     46100        2000  -0              7.9489535      7.5278828      6.5512004    
-     46200        2000  -0              7.9489712      7.5278669      6.5512307    
-     46300        2000  -0              7.9489904      7.5278538      6.5512567    
-     46400        2000  -0              7.9490097      7.5278445      6.5512762    
-     46500        2000  -0              7.9490278      7.5278394      6.551288     
-     46600        2000  -0              7.9490435      7.5278384      6.5512921    
-     46700        2000  -0              7.9490563      7.5278411      6.5512897    
-     46800        2000  -0              7.9490658      7.5278464      6.5512826    
-     46900        2000  -0              7.9490723      7.5278535      6.5512727    
-     47000        2000  -0              7.9490763      7.5278612      6.5512617    
-     47100        2000  -0              7.9490784      7.5278687      6.5512509    
-     47200        2000  -0              7.949079       7.5278753      6.5512414    
-     47300        2000  -0              7.9490788      7.5278807      6.5512337    
-     47400        2000  -0              7.9490781      7.5278843      6.5512283    
-     47500        2000  -0              7.9490772      7.5278862      6.5512252    
-     47600        2000  -0              7.9490763      7.5278863      6.5512251    
-     47700        2000  -0              7.9490756      7.5278844      6.5512274    
-     47800        2000  -0              7.9490749      7.5278805      6.5512317    
-     47900        2000  -0              7.9490741      7.5278748      6.5512387    
-     48000        2000  -0              7.949073       7.5278674      6.5512483    
-     48100        2000  -0              7.9490713      7.5278586      6.5512597    
-     48200        2000  -0              7.9490684      7.5278487      6.5512726    
-     48300        2000  -0              7.949064       7.5278383      6.5512866    
-     48400        2000  -0              7.9490573      7.5278282      6.5513001    
-     48500        2000  -0              7.9490478      7.5278194      6.5513115    
-     48600        2000  -0              7.9490353      7.5278129      6.5513193    
-     48700        2000  -0              7.9490196      7.5278097      6.5513215    
-     48800        2000  -0              7.9490012      7.5278105      6.5513163    
-     48900        2000  -0              7.948981       7.5278157      6.5513034    
-     49000        2000  -0              7.9489603      7.527825       6.5512834    
-     49100        2000  -0              7.9489405      7.5278375      6.5512576    
-     49200        2000  -0              7.9489228      7.5278522      6.5512289    
-     49300        2000  -0              7.9489081      7.5278678      6.5512       
-     49400        2000  -0              7.9488969      7.5278831      6.5511728    
-     49500        2000  -0              7.9488888      7.5278972      6.551149     
-     49600        2000  -0              7.9488835      7.5279095      6.5511293    
-     49700        2000  -0              7.9488803      7.5279197      6.5511139    
-     49800        2000  -0              7.9488785      7.5279275      6.5511024    
-     49900        2000  -0              7.9488776      7.5279332      6.5510945    
-     50000        2000  -0              7.9488771      7.5279368      6.5510895    
-     50100        2000  -0              7.9488767      7.5279384      6.5510871    
-     50200        2000  -0              7.948876       7.5279381      6.551087     
-     50300        2000  -0              7.9488752      7.5279359      6.5510891    
-     50400        2000  -0              7.9488741      7.527932       6.5510934    
-     50500        2000  -0              7.948873       7.5279261      6.5511002    
-     50600        2000  -0              7.9488722      7.5279182      6.5511099    
-     50700        2000  -0              7.9488721      7.5279081      6.5511229    
-     50800        2000  -0              7.9488732      7.5278959      6.5511396    
-     50900        2000  -0              7.9488763      7.5278816      6.5511605    
-     51000        2000  -0              7.9488819      7.5278655      6.5511857    
-     51100        2000  -0              7.9488907      7.527848       6.5512145    
-     51200        2000  -0              7.9489028      7.52783        6.5512458    
-     51300        2000  -0              7.9489182      7.5278126      6.5512776    
-     51400        2000  -0              7.9489361      7.527797       6.5513073    
-     51500        2000  -0              7.9489553      7.5277844      6.5513324    
-     51600        2000  -0              7.9489746      7.5277755      6.5513508    
-     51700        2000  -0              7.9489924      7.527771       6.5513615    
-     51800        2000  -0              7.9490076      7.5277705      6.5513647    
-     51900        2000  -0              7.9490195      7.5277737      6.5513615    
-     52000        2000  -0              7.9490283      7.5277794      6.5513539    
-     52100        2000  -0              7.949034       7.5277866      6.5513439    
-     52200        2000  -0              7.949037       7.5277943      6.551333     
-     52300        2000  -0              7.9490382      7.5278017      6.5513225    
-     52400        2000  -0              7.9490381      7.5278081      6.5513134    
-     52500        2000  -0              7.9490372      7.5278132      6.5513061    
-     52600        2000  -0              7.9490358      7.5278167      6.5513011    
-     52700        2000  -0              7.9490343      7.5278183      6.5512985    
-     52800        2000  -0              7.9490329      7.5278181      6.5512989    
-     52900        2000  -0              7.9490315      7.527816       6.5513015    
-     53000        2000  -0              7.9490302      7.5278118      6.5513062    
-     53100        2000  -0              7.9490288      7.5278059      6.5513136    
-     53200        2000  -0              7.9490279      7.5277975      6.5513237    
-     53300        2000  -0              7.9490241      7.5277891      6.5513356    
-     53400        2000  -0              7.9490211      7.5277793      6.5513482    
-     53500        2000  -0              7.949016       7.527769       6.5513626    
-     53600        2000  -0              7.9490084      7.527759       6.5513764    
-     53700        2000  -0              7.948998       7.5277502      6.5513874    
-     53800        2000  -0              7.9489846      7.5277439      6.5513952    
-     53900        2000  -0              7.9489681      7.527741       6.5513973    
-     54000        2000  -0              7.9489489      7.5277421      6.5513917    
-     54100        2000  -0              7.9489279      7.5277475      6.5513784    
-     54200        2000  -0              7.9489066      7.527757       6.5513584    
-     54300        2000  -0              7.9488862      7.5277697      6.5513326    
-     54400        2000  -0              7.948868       7.5277844      6.5513039    
-     54500        2000  -0              7.9488529      7.5278         6.5512754    
-     54600        2000  -0              7.9488411      7.5278152      6.5512487    
-     54700        2000  -0              7.9488325      7.5278292      6.5512253    
-     54800        2000  -0              7.9488266      7.5278414      6.5512062    
-     54900        2000  -0              7.9488228      7.5278514      6.5511912    
-     55000        2000  -0              7.9488204      7.5278592      6.5511801    
-     55100        2000  -0              7.9488188      7.5278647      6.5511725    
-     55200        2000  -0              7.9488176      7.5278682      6.5511679    
-     55300        2000  -0              7.9488165      7.5278697      6.5511657    
-     55400        2000  -0              7.9488151      7.5278693      6.5511659    
-     55500        2000  -0              7.9488136      7.5278672      6.5511683    
-     55600        2000  -0              7.9488118      7.5278632      6.5511728    
-     55700        2000  -0              7.94881        7.5278573      6.5511798    
-     55800        2000  -0              7.9488085      7.5278494      6.5511897    
-     55900        2000  -0              7.9488076      7.5278393      6.5512028    
-     56000        2000  -0              7.9488081      7.5278272      6.5512196    
-     56100        2000  -0              7.9488104      7.5278129      6.5512407    
-     56200        2000  -0              7.9488153      7.5277968      6.5512659    
-     56300        2000  -0              7.9488233      7.5277793      6.5512948    
-     56400        2000  -0              7.9488347      7.5277613      6.5513262    
-     56500        2000  -0              7.9488493      7.527744       6.5513581    
-     56600        2000  -0              7.9488664      7.5277283      6.5513879    
-     56700        2000  -0              7.9488849      7.5277157      6.5514132    
-     56800        2000  -0              7.9489034      7.5277068      6.5514318    
-     56900        2000  -0              7.9489205      7.5277022      6.5514428    
-     57000        2000  -0              7.9489351      7.5277016      6.5514462    
-     57100        2000  -0              7.9489467      7.5277046      6.5514434    
-     57200        2000  -0              7.9489551      7.5277101      6.5514361    
-     57300        2000  -0              7.9489606      7.5277172      6.5514261    
-     57400        2000  -0              7.9489636      7.5277248      6.5514153    
-     57500        2000  -0              7.9489647      7.5277322      6.5514049    
-     57600        2000  -0              7.9489645      7.5277387      6.5513957    
-     57700        2000  -0              7.9489634      7.5277438      6.5513885    
-     57800        2000  -0              7.9489619      7.5277473      6.5513834    
-     57900        2000  -0              7.9489603      7.527749       6.5513807    
-     58000        2000  -0              7.9489587      7.5277489      6.551381     
-     58100        2000  -0              7.9489572      7.5277469      6.5513835    
-     58200        2000  -0              7.9489558      7.5277428      6.5513881    
-     58300        2000  -0              7.9489543      7.527737       6.5513954    
-     58400        2000  -0              7.9489526      7.5277295      6.5514052    
-     58500        2000  -0              7.9489538      7.5277215      6.551417     
-     58600        2000  -0              7.948947       7.5277103      6.5514298    
-     58700        2000  -0              7.9489424      7.5276998      6.551444     
-     58800        2000  -0              7.9489357      7.5276895      6.5514576    
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-     59000        2000  -0              7.9489135      7.5276736      6.5514773    
-     59100        2000  -0              7.9488978      7.5276701      6.5514798    
-     59200        2000  -0              7.9488794      7.5276706      6.551475     
-     59300        2000  -0              7.9488592      7.5276754      6.5514625    
-     59400        2000  -0              7.9488384      7.5276843      6.5514429    
-     59500        2000  -0              7.9488184      7.5276965      6.5514176    
-     59600        2000  -0              7.9488006      7.5277108      6.5513894    
-     59700        2000  -0              7.9487858      7.5277262      6.5513607    
-     59800        2000  -0              7.9487742      7.5277411      6.5513338    
-     59900        2000  -0              7.9487658      7.527755       6.5513102    
-     60000        2000  -0              7.9487603      7.5277672      6.5512907    
-     60100        2000  -0              7.9487569      7.5277771      6.5512753    
-     60200        2000  -0              7.9487549      7.5277849      6.5512639    
-     60300        2000  -0              7.9487538      7.5277905      6.551256     
-     60400        2000  -0              7.9487531      7.5277939      6.551251     
-     60500        2000  -0              7.9487525      7.5277954      6.5512486    
-     60600        2000  -0              7.9487517      7.5277951      6.5512485    
-     60700        2000  -0              7.9487507      7.5277929      6.5512505    
-     60800        2000  -0              7.9487495      7.527789       6.5512547    
-     60900        2000  -0              7.9487482      7.5277831      6.5512613    
-     61000        2000  -0              7.9487471      7.5277753      6.5512707    
-     61100        2000  -0              7.9487466      7.5277654      6.5512832    
-     61200        2000  -0              7.9487474      7.5277534      6.5512994    
-     61300        2000  -0              7.9487499      7.5277392      6.5513196    
-     61400        2000  -0              7.9487549      7.5277231      6.551344     
-     61500        2000  -0              7.9487629      7.5277057      6.5513722    
-     61600        2000  -0              7.9487743      7.5276875      6.5514032    
-     61700        2000  -0              7.9487889      7.5276698      6.5514349    
-     61800        2000  -0              7.9488062      7.5276536      6.5514651    
-     61900        2000  -0              7.9488251      7.5276402      6.5514912    
-     62000        2000  -0              7.9488442      7.5276305      6.5515108    
-     62100        2000  -0              7.9488621      7.5276249      6.5515229    
-     62200        2000  -0              7.9488777      7.5276235      6.5515275    
-     62300        2000  -0              7.9488903      7.5276257      6.5515255    
-     62400        2000  -0              7.9488998      7.5276306      6.5515188    
-     62500        2000  -0              7.9489063      7.5276373      6.5515091    
-     62600        2000  -0              7.9489103      7.5276446      6.5514983    
-     62700        2000  -0              7.9489123      7.5276519      6.5514876    
-     62800        2000  -0              7.9489128      7.5276583      6.5514781    
-     62900        2000  -0              7.9489125      7.5276635      6.5514704    
-     63000        2000  -0              7.9489117      7.5276671      6.5514648    
-     63100        2000  -0              7.9489107      7.5276689      6.5514616    
-     63200        2000  -0              7.9489097      7.527669       6.5514611    
-     63300        2000  -0              7.9489089      7.5276672      6.5514631    
-     63400        2000  -0              7.9489086      7.5276637      6.5514673    
-     63500        2000  -0              7.9489073      7.5276575      6.5514739    
-     63600        2000  -0              7.9489063      7.5276501      6.551483     
-     63700        2000  -0              7.9489046      7.5276413      6.5514942    
-     63800        2000  -0              7.948902       7.5276313      6.5515069    
-     63900        2000  -0              7.9488979      7.5276207      6.5515208    
-     64000        2000  -0              7.9488918      7.5276102      6.5515346    
-     64100        2000  -0              7.9488831      7.5276008      6.5515467    
-     64200        2000  -0              7.9488713      7.5275934      6.5515557    
-     64300        2000  -0              7.9488564      7.5275891      6.5515596    
-     64400        2000  -0              7.9488387      7.5275886      6.5515566    
-     64500        2000  -0              7.948819       7.5275923      6.551546     
-     64600        2000  -0              7.9487983      7.5276002      6.551528     
-     64700        2000  -0              7.9487782      7.5276117      6.5515039    
-     64800        2000  -0              7.9487598      7.5276255      6.5514762    
-     64900        2000  -0              7.9487443      7.5276407      6.5514474    
-     65000        2000  -0              7.9487321      7.5276559      6.5514199    
-     65100        2000  -0              7.9487231      7.5276701      6.5513954    
-     65200        2000  -0              7.948717       7.5276826      6.5513748    
-     65300        2000  -0              7.9487132      7.5276931      6.5513585    
-     65400        2000  -0              7.948711       7.5277014      6.5513461    
-     65500        2000  -0              7.9487098      7.5277075      6.5513372    
-     65600        2000  -0              7.9487092      7.5277115      6.5513315    
-     65700        2000  -0              7.9487086      7.5277135      6.5513284    
-     65800        2000  -0              7.948708       7.5277137      6.5513277    
-     65900        2000  -0              7.9487071      7.527712       6.5513291    
-     66000        2000  -0              7.948706       7.5277085      6.5513326    
-     66100        2000  -0              7.9487047      7.5277032      6.5513384    
-     66200        2000  -0              7.9487036      7.527696       6.5513467    
-     66300        2000  -0              7.9487029      7.5276867      6.5513582    
-     66400        2000  -0              7.9487033      7.5276753      6.5513731    
-     66500        2000  -0              7.9487052      7.5276618      6.551392     
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-     66900        2000  -0              7.9487402      7.5275932      6.5515039    
-     67000        2000  -0              7.9487567      7.5275765      6.5515348    
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-     67200        2000  -0              7.9487943      7.5275511      6.5515841    
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-     67600        2000  -0              7.9488528      7.5275468      6.5515999    
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-     68300        2000  -0              7.9488671      7.5275863      6.5515409    
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-     68600        2000  -0              7.9488645      7.5275825      6.551544     
-     68700        2000  -0              7.9488637      7.5275774      6.5515497    
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-     68900        2000  -0              7.9488616      7.5275623      6.5515684    
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-     69200        2000  -0              7.9488509      7.5275315      6.5516081    
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-     71500        2000  -0              7.9486605      7.527608       6.5514317    
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-     72100        2000  -0              7.9486908      7.5275189      6.551568     
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-     72500        2000  -0              7.9487614      7.527464       6.5516713    
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-     73800        2000  -0              7.948822       7.527502       6.5516204    
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-     74000        2000  -0              7.9488205      7.527492       6.5516315    
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-     74300        2000  -0              7.9488153      7.5274655      6.551665     
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-     75000        2000  -0              7.9487319      7.5274276      6.5517022    
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-     75400        2000  -0              7.9486581      7.5274761      6.5516036    
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-     93000        2000  -0              7.9485317      7.5272448      6.5517688    
-     93100        2000  -0              7.9485395      7.527228       6.5517949    
-     93200        2000  -0              7.9485506      7.5272104      6.5518239    
-     93300        2000  -0              7.9485649      7.527193       6.5518542    
-     93400        2000  -0              7.9485821      7.5271768      6.5518835    
-     93500        2000  -0              7.948601       7.527163       6.5519093    
-     93600        2000  -0              7.9486206      7.5271527      6.5519294    
-     93700        2000  -0              7.9486392      7.5271464      6.5519423    
-     93800        2000  -0              7.9486559      7.5271442      6.5519477    
-     93900        2000  -0              7.9486698      7.5271457      6.5519465    
-     94000        2000  -0              7.9486807      7.5271502      6.55194      
-     94100        2000  -0              7.9486885      7.5271566      6.5519303    
-     94200        2000  -0              7.9486937      7.527164       6.5519188    
-     94300        2000  -0              7.9486968      7.5271716      6.5519072    
-     94400        2000  -0              7.9486984      7.5271785      6.5518964    
-     94500        2000  -0              7.948699       7.5271843      6.5518871    
-     94600        2000  -0              7.948699       7.5271887      6.5518798    
-     94700        2000  -0              7.9486987      7.5271915      6.5518747    
-     94800        2000  -0              7.9486984      7.5271925      6.5518721    
-     94900        2000  -0              7.9486982      7.5271918      6.5518722    
-     95000        2000  -0              7.9486982      7.5271891      6.5518743    
-     95100        2000  -0              7.9486982      7.5271846      6.5518785    
-     95200        2000  -0              7.948698       7.5271783      6.5518855    
-     95300        2000  -0              7.9486978      7.5271706      6.5518946    
-     95400        2000  -0              7.9486968      7.5271614      6.5519053    
-     95500        2000  -0              7.9486946      7.5271514      6.5519176    
-     95600        2000  -0              7.9486908      7.527141       6.5519306    
-     95700        2000  -0              7.9486848      7.527131       6.551943     
-     95800        2000  -0              7.948676       7.5271224      6.5519533    
-     95900        2000  -0              7.9486643      7.5271161      6.55196      
-     96000        2000  -0              7.9486496      7.527113       6.5519611    
-     96100        2000  -0              7.9486322      7.5271138      6.5519551    
-     96200        2000  -0              7.9486132      7.5271189      6.5519417    
-     96300        2000  -0              7.9485937      7.5271279      6.5519214    
-     96400        2000  -0              7.948575       7.5271401      6.5518957    
-     96500        2000  -0              7.9485584      7.5271543      6.5518672    
-     96600        2000  -0              7.9485447      7.5271695      6.5518384    
-     96700        2000  -0              7.9485343      7.5271845      6.5518111    
-     96800        2000  -0              7.948527       7.5271983      6.5517871    
-     96900        2000  -0              7.9485224      7.5272105      6.5517671    
-     97000        2000  -0              7.9485199      7.5272206      6.551751     
-     97100        2000  -0              7.9485188      7.5272285      6.5517387    
-     97200        2000  -0              7.9485186      7.5272343      6.5517298    
-     97300        2000  -0              7.9485188      7.5272381      6.5517238    
-     97400        2000  -0              7.9485191      7.52724        6.5517202    
-     97500        2000  -0              7.9485192      7.5272402      6.5517188    
-     97600        2000  -0              7.9485191      7.5272387      6.5517194    
-     97700        2000  -0              7.9485187      7.5272354      6.551722     
-     97800        2000  -0              7.9485181      7.5272305      6.5517267    
-     97900        2000  -0              7.9485176      7.5272237      6.5517339    
-     98000        2000  -0              7.9485176      7.5272149      6.5517439    
-     98100        2000  -0              7.9485184      7.5272041      6.5517572    
-     98200        2000  -0              7.9485207      7.5271913      6.5517744    
-     98300        2000  -0              7.9485251      7.5271764      6.5517956    
-     98400        2000  -0              7.9485322      7.52716        6.5518207    
-     98500        2000  -0              7.9485424      7.5271426      6.5518489    
-     98600        2000  -0              7.948556       7.527125       6.5518789    
-     98700        2000  -0              7.9485724      7.5271084      6.5519086    
-     98800        2000  -0              7.948591       7.5270939      6.5519354    
-     98900        2000  -0              7.9486105      7.5270826      6.551957     
-     99000        2000  -0              7.9486296      7.5270752      6.5519718    
-     99100        2000  -0              7.9486469      7.5270719      6.5519792    
-     99200        2000  -0              7.9486615      7.5270725      6.5519795    
-     99300        2000  -0              7.9486732      7.5270763      6.5519743    
-     99400        2000  -0              7.9486818      7.5270822      6.5519652    
-     99500        2000  -0              7.9486877      7.5270895      6.551954     
-     99600        2000  -0              7.9486913      7.527097       6.5519424    
-     99700        2000  -0              7.9486933      7.5271042      6.5519313    
-     99800        2000  -0              7.9486941      7.5271104      6.5519215    
-     99900        2000  -0              7.9486942      7.5271152      6.5519136    
-    100000        2000  -0              7.9486939      7.5271185      6.5519079    
-Loop time of 92.4328 on 1 procs for 100000 steps with 2000 atoms
-
-Performance: 93473.341 tau/day, 1081.867 timesteps/s, 2.164 Matom-step/s
-92.5% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 64.102     | 64.102     | 64.102     |   0.0 | 69.35
-Neigh   | 2.666      | 2.666      | 2.666      |   0.0 |  2.88
-Comm    | 1.205      | 1.205      | 1.205      |   0.0 |  1.30
-Output  | 6.6387     | 6.6387     | 6.6387     |   0.0 |  7.18
-Modify  | 16.945     | 16.945     | 16.945     |   0.0 | 18.33
-Other   |            | 0.8768     |            |       |  0.95
-
-Nlocal:           2000 ave        2000 max        2000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            494 ave         494 max         494 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:           9635 ave        9635 max        9635 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 9635
-Ave neighs/atom = 4.8175
-Neighbor list builds = 3285
-Dangerous builds = 0
-
-Total wall time: 0:01:32
diff --git a/examples/granular/log.28Mar23.pour.heat.g++.4 b/examples/granular/log.28Mar23.pour.heat.g++.4
deleted file mode 100644
index 5cdf89d255..0000000000
--- a/examples/granular/log.28Mar23.pour.heat.g++.4
+++ /dev/null
@@ -1,1167 +0,0 @@
-LAMMPS (28 Mar 2023 - Development)
-# pour one types of particles into cylinder and oscillate
-# temperature of the bottom plate
-
-variable        name string heat_plate
-
-atom_style      sphere
-units           lj
-
-###############################################
-# Geometry-related parameters
-###############################################
-
-variable        boxx equal 10
-variable        boxy equal 10
-variable        boxz equal 50
-
-variable        drum_rad equal ${boxx}*0.5
-variable        drum_rad equal 10*0.5
-variable        drum_height equal 30
-
-variable        xc equal 0.5*${boxx}
-variable        xc equal 0.5*10
-variable        yc equal 0.5*${boxx}
-variable        yc equal 0.5*10
-variable        zc equal 0.5*${boxz}
-variable        zc equal 0.5*50
-
-###############################################
-# Particle-related parameters
-###############################################
-variable        rlo equal 0.25
-variable        rhi equal 0.5
-variable        dlo equal 2.0*${rlo}
-variable        dlo equal 2.0*0.25
-variable        dhi equal 2.0*${rhi}
-variable        dhi equal 2.0*0.5
-
-variable        cyl_rad_inner equal ${drum_rad}-1.1*${rhi}
-variable        cyl_rad_inner equal 5-1.1*${rhi}
-variable        cyl_rad_inner equal 5-1.1*0.5
-
-variable        dens equal 1.0
-
-variable skin equal 0.4*${rhi}
-variable skin equal 0.4*0.5
-
-#############
-processors * * 1
-region          boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz}
-region          boxreg block 0 10 0 ${boxy} 0 ${boxz}
-region          boxreg block 0 10 0 10 0 ${boxz}
-region          boxreg block 0 10 0 10 0 50
-create_box      2 boxreg
-Created orthogonal box = (0 0 0) to (10 10 50)
-  2 by 2 by 1 MPI processor grid
-change_box      all boundary p p f
-Changing box ...
-
-pair_style      granular
-pair_coeff      * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0
-
-region          curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in
-region          curved_wall cylinder z 5 ${yc} ${drum_rad} 0 ${drum_height} side in
-region          curved_wall cylinder z 5 5 ${drum_rad} 0 ${drum_height} side in
-region          curved_wall cylinder z 5 5 5 0 ${drum_height} side in
-region          curved_wall cylinder z 5 5 5 0 30 side in
-region          bottom_wall plane ${xc} ${yc} 0 0 0 1 side in
-region          bottom_wall plane 5 ${yc} 0 0 0 1 side in
-region          bottom_wall plane 5 5 0 0 0 1 side in
-
-region          insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
-region          insreg cylinder z 5 ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
-region          insreg cylinder z 5 5 ${cyl_rad_inner} ${drum_height} ${boxz}
-region          insreg cylinder z 5 5 4.45 ${drum_height} ${boxz}
-region          insreg cylinder z 5 5 4.45 30 ${boxz}
-region          insreg cylinder z 5 5 4.45 30 50
-
-fix             0 all property/atom temperature heatflow
-WARNING: Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication (../fix_property_atom.cpp:194)
-fix             1 all balance 100 1.0 shift xy 5 1.1
-fix             2 all nve/sphere
-fix             3 all heat/flow constant 1.0
-fix             grav all gravity 10 vector 0 0 -1
-fix             ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
-fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
-fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
-fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 ${dens}
-fix             ins1 all pour 1000 1 1234 region insreg diam range 0.5 1 dens 1 1
-Particle insertion: 594 every 400 steps, 1000 by step 401
-fix             ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
-fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 ${dhi} dens ${dens} ${dens}
-fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens ${dens} ${dens}
-fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 ${dens}
-fix             ins2 all pour 1000 2 1234 region insreg diam range 0.5 1 dens 1 1
-Particle insertion: 594 every 400 steps, 1000 by step 401
-
-comm_modify     vel yes
-
-neighbor        ${skin} bin
-neighbor        0.2 bin
-neigh_modify    delay 0 every 1 check yes
-
-variable        oscillate equal 1.0*sin(step*0.0001)
-
-fix             4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall
-fix             5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate
-
-thermo_style    custom step atoms ke pxx pyy pzz
-thermo_modify   lost warn
-thermo          100
-
-timestep        0.001
-
-#dump           1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow
-
-run             100000
-Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update: every = 1 steps, delay = 0 steps, check = yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.2
-  ghost atom cutoff = 1.2
-  binsize = 0.6, bins = 17 17 84
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair granular, perpetual
-      attributes: half, newton on, size, history
-      pair build: half/size/bin/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes
-   Step        Atoms        KinEng          Pxx            Pyy            Pzz      
-         0           0  -0              0              0              0            
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       100         536  -0              0              0              7.4220499    
-       200         536  -0              0              0              10.753096    
-       300         536  -0              0              0              13.500241    
-       400         536  -0              0              0              18.036636    
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       500         903  -0              0              0              25.955524    
-       600         903  -0              0              0              32.116907    
-       700         903  -0              0.03620165     0.033499977    32.179357    
-       800         903  -0              0.2106713      0.26431108     36.206318    
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-       900        1265  -0              0.2667335      0.20266671     44.177757    
-      1000        1265  -0              0.51829265     0.67739212     49.904079    
-      1100        1265  -0              0.87525564     0.6604066      53.13465     
-      1200        1265  -0              0.8016023      0.82120199     54.27487     
-WARNING: Fewer insertions than requested (../fix_pour.cpp:681)
-      1300        1618  -0              1.0922969      1.2299526      61.033455    
-      1400        1618  -0              3.4739827      3.2058732      60.989867    
-      1500        1618  -0              2.952107       2.7920855      61.208615    
-      1600        1618  -0              3.4540208      3.5863396      62.262722    
-      1700        2000  -0              3.8875418      4.0835421      69.087737    
-      1800        2000  -0              4.1780246      5.0584026      70.734293    
-      1900        2000  -0              4.5873576      4.7767119      76.481264    
-      2000        2000  -0              7.1355414      6.9027373      76.136305    
-      2100        2000  -0              7.3292721      6.9457021      74.022659    
-      2200        2000  -0              9.1771132      9.0399042      72.911506    
-      2300        2000  -0              9.5743887      10.359952      70.996904    
-      2400        2000  -0              12.1002        12.023765      68.246157    
-      2500        2000  -0              10.68678       11.126488      59.337387    
-      2600        2000  -0              10.444117      10.845713      57.115639    
-      2700        2000  -0              12.012219      11.766618      56.397063    
-      2800        2000  -0              12.987283      13.30882       55.411279    
-      2900        2000  -0              11.55722       12.213726      48.690822    
-      3000        2000  -0              11.124576      11.369397      43.425073    
-      3100        2000  -0              12.54896       12.507632      45.15522     
-      3200        2000  -0              13.119307      13.345554      41.469993    
-      3300        2000  -0              12.07449       11.769699      32.849662    
-      3400        2000  -0              11.409224      11.606583      28.228622    
-      3500        2000  -0              13.30178       13.057278      28.120788    
-      3600        2000  -0              12.362318      12.451842      22.030785    
-      3700        2000  -0              10.065639      10.350313      14.404919    
-      3800        2000  -0              9.2215449      9.4216178      10.78298     
-      3900        2000  -0              9.1484555      9.2548793      9.4609704    
-      4000        2000  -0              8.7679202      8.7720055      7.9592505    
-      4100        2000  -0              7.9639161      8.0843783      6.2748484    
-      4200        2000  -0              7.4475613      7.662972       5.7240274    
-      4300        2000  -0              7.3834943      7.5643205      5.8884721    
-      4400        2000  -0              7.5767328      7.7567295      6.4335134    
-      4500        2000  -0              7.6350768      7.7802709      6.5220595    
-      4600        2000  -0              7.5680597      7.7360764      6.2252142    
-      4700        2000  -0              7.5455586      7.7200666      6.1870466    
-      4800        2000  -0              7.5889323      7.7502568      6.3364001    
-      4900        2000  -0              7.5976185      7.7506557      6.3511631    
-      5000        2000  -0              7.5729575      7.7396108      6.226979     
-      5100        2000  -0              7.5828423      7.7333361      6.2543182    
-      5200        2000  -0              7.5997211      7.7682298      6.3300795    
-      5300        2000  -0              7.5951405      7.7598744      6.3224087    
-      5400        2000  -0              7.5703525      7.7452048      6.2321318    
-      5500        2000  -0              7.5893936      7.7516359      6.2777047    
-      5600        2000  -0              7.596363       7.7645306      6.3388976    
-      5700        2000  -0              7.5889409      7.7570078      6.2848334    
-      5800        2000  -0              7.5820271      7.7456337      6.2569579    
-      5900        2000  -0              7.5946475      7.7646155      6.3117599    
-      6000        2000  -0              7.5979789      7.7656429      6.3160667    
-      6100        2000  -0              7.586255       7.7584393      6.2682341    
-      6200        2000  -0              7.5860817      7.7574904      6.2792591    
-      6300        2000  -0              7.5952765      7.7646058      6.3189922    
-      6400        2000  -0              7.5996199      7.7770424      6.2986723    
-      6500        2000  -0              7.5902888      7.7688566      6.2761571    
-      6600        2000  -0              7.5950388      7.76863        6.2895943    
-      6700        2000  -0              7.5966236      7.7691368      6.302048     
-      6800        2000  -0              7.5939532      7.7641262      6.2726096    
-      6900        2000  -0              7.5951993      7.7682327      6.2895245    
-      7000        2000  -0              7.6023185      7.7697092      6.3080702    
-      7100        2000  -0              7.5960578      7.7674031      6.2848334    
-      7200        2000  -0              7.5982345      7.7654466      6.2788045    
-      7300        2000  -0              7.6023187      7.7710769      6.3041624    
-      7400        2000  -0              7.5974296      7.7673886      6.283173     
-      7500        2000  -0              7.5973168      7.7670675      6.2788593    
-      7600        2000  -0              7.5996473      7.7703847      6.2996016    
-      7700        2000  -0              7.5973523      7.7680426      6.2917276    
-      7800        2000  -0              7.5955633      7.7663282      6.2774422    
-      7900        2000  -0              7.596774       7.7680408      6.2913039    
-      8000        2000  -0              7.5990211      7.7682504      6.2971218    
-      8100        2000  -0              7.5969667      7.7674553      6.2827596    
-      8200        2000  -0              7.5968217      7.768405       6.2864438    
-      8300        2000  -0              7.6003301      7.7675972      6.2968783    
-      8400        2000  -0              7.5968968      7.7675447      6.2851363    
-      8500        2000  -0              7.5964945      7.7664669      6.2821348    
-      8600        2000  -0              7.59847        7.7686981      6.2935599    
-      8700        2000  -0              7.5973531      7.7680237      6.2892401    
-      8800        2000  -0              7.5962388      7.7660642      6.2824211    
-      8900        2000  -0              7.5974758      7.7679467      6.2894374    
-      9000        2000  -0              7.5980837      7.7680794      6.2922818    
-      9100        2000  -0              7.5964734      7.766756       6.2837584    
-      9200        2000  -0              7.5970307      7.7673294      6.2867417    
-      9300        2000  -0              7.5979654      7.7680887      6.2924025    
-      9400        2000  -0              7.5968814      7.7671306      6.2861078    
-      9500        2000  -0              7.5967607      7.7670542      6.2853516    
-      9600        2000  -0              7.5978051      7.7679583      6.2911802    
-      9700        2000  -0              7.597238       7.767496       6.2880951    
-      9800        2000  -0              7.596697       7.7670074      6.2853135    
-      9900        2000  -0              7.5974854      7.7676519      6.2894109    
-     10000        2000  -0              7.5974415      7.7676866      6.2894089    
-     10100        2000  -0              7.5968332      7.7671611      6.2858705    
-     10200        2000  -0              7.5971895      7.7673771      6.2881001    
-     10300        2000  -0              7.5974344      7.7675998      6.2897713    
-     10400        2000  -0              7.5969756      7.767279       6.2867879    
-     10500        2000  -0              7.5970506      7.7672894      6.2872789    
-     10600        2000  -0              7.5973817      7.7675529      6.2895398    
-     10700        2000  -0              7.597085       7.7673281      6.2876393    
-     10800        2000  -0              7.5969757      7.7672429      6.2869852    
-     10900        2000  -0              7.5973016      7.7675261      6.2890364    
-     11000        2000  -0              7.5971776      7.7674059      6.2882417    
-     11100        2000  -0              7.596955       7.7672303      6.2870489    
-     11200        2000  -0              7.5971842      7.7674346      6.288507     
-     11300        2000  -0              7.5972149      7.7674441      6.2885796    
-     11400        2000  -0              7.5969922      7.7672746      6.2872884    
-     11500        2000  -0              7.5970948      7.7673717      6.2880589    
-     11600        2000  -0              7.5971991      7.7674426      6.2886788    
-     11700        2000  -0              7.5970217      7.7673051      6.2876396    
-     11800        2000  -0              7.5970385      7.767356       6.2877736    
-     11900        2000  -0              7.5971592      7.7674896      6.2885954    
-     12000        2000  -0              7.5970437      7.7673831      6.2879896    
-     12100        2000  -0              7.5969799      7.7673414      6.2876892    
-     12200        2000  -0              7.597104       7.7674691      6.2883867    
-     12300        2000  -0              7.5970688      7.7674421      6.2882073    
-     12400        2000  -0              7.5969667      7.7673544      6.2877266    
-     12500        2000  -0              7.5970342      7.7674299      6.2881961    
-     12600        2000  -0              7.5970575      7.7674563      6.2883162    
-     12700        2000  -0              7.5969702      7.7673919      6.2878499    
-     12800        2000  -0              7.5969875      7.7674105      6.2880279    
-     12900        2000  -0              7.5970261      7.7674542      6.2883236    
-     13000        2000  -0              7.5969638      7.7674093      6.2880003    
-     13100        2000  -0              7.5969523      7.7674055      6.2879583    
-     13200        2000  -0              7.5969948      7.7674543      6.2882605    
-     13300        2000  -0              7.5969671      7.7674324      6.2881167    
-     13400        2000  -0              7.5969481      7.7674096      6.2879707    
-     13500        2000  -0              7.5969704      7.7674472      6.2881927    
-     13600        2000  -0              7.5969604      7.7674502      6.2881801    
-     13700        2000  -0              7.5969111      7.7674226      6.2880031    
-     13800        2000  -0              7.5969206      7.7674314      6.288133     
-     13900        2000  -0              7.5969259      7.7674429      6.2882037    
-     14000        2000  -0              7.5968972      7.7674314      6.2880579    
-     14100        2000  -0              7.5968963      7.7674369      6.2880968    
-     14200        2000  -0              7.5969042      7.7674469      6.2882024    
-     14300        2000  -0              7.5968803      7.7674344      6.2881112    
-     14400        2000  -0              7.59687        7.7674353      6.2880896    
-     14500        2000  -0              7.5968808      7.7674514      6.2881879    
-     14600        2000  -0              7.5968666      7.7674452      6.28815      
-     14700        2000  -0              7.5968485      7.7674368      6.2880988    
-     14800        2000  -0              7.5968535      7.767448       6.2881738    
-     14900        2000  -0              7.5968474      7.7674514      6.2881775    
-     15000        2000  -0              7.5968308      7.7674448      6.2881173    
-     15100        2000  -0              7.5968288      7.7674504      6.2881599    
-     15200        2000  -0              7.5968259      7.7674545      6.2881943    
-     15300        2000  -0              7.5968096      7.7674493      6.2881446    
-     15400        2000  -0              7.5968036      7.7674548      6.2881534    
-     15500        2000  -0              7.5968025      7.7674625      6.2881974    
-     15600        2000  -0              7.5967877      7.7674575      6.2881698    
-     15700        2000  -0              7.5967763      7.7674574      6.2881574    
-     15800        2000  -0              7.5967748      7.7674674      6.2881956    
-     15900        2000  -0              7.5967648      7.7674695      6.2881883    
-     16000        2000  -0              7.5967506      7.7674666      6.2881665    
-     16100        2000  -0              7.5967447      7.7674721      6.2881929    
-     16200        2000  -0              7.596737       7.7674775      6.2882018    
-     16300        2000  -0              7.596724       7.7674779      6.2881798    
-     16400        2000  -0              7.5967156      7.7674817      6.2881911    
-     16500        2000  -0              7.5967078      7.7674863      6.2882086    
-     16600        2000  -0              7.5966952      7.7674871      6.288195     
-     16700        2000  -0              7.5966855      7.7674905      6.288195     
-     16800        2000  -0              7.5966849      7.7675018      6.2882111    
-     16900        2000  -0              7.5966659      7.767499       6.2882084    
-     17000        2000  -0              7.5966553      7.7674989      6.288203     
-     17100        2000  -0              7.5966481      7.7675039      6.288216     
-     17200        2000  -0              7.5966391      7.7675079      6.2882174    
-     17300        2000  -0              7.5966284      7.7675095      6.2882114    
-     17400        2000  -0              7.5966197      7.7675124      6.2882207    
-     17500        2000  -0              7.5966116      7.7675184      6.2882274    
-     17600        2000  -0              7.5966015      7.7675179      6.2882213    
-     17700        2000  -0              7.596598       7.7675217      6.2882271    
-     17800        2000  -0              7.5965839      7.7675249      6.2882319    
-     17900        2000  -0              7.5965764      7.7675277      6.2882321    
-     18000        2000  -0              7.5965694      7.7675324      6.2882345    
-     18100        2000  -0              7.5965606      7.7675381      6.288242     
-     18200        2000  -0              7.5965529      7.7675402      6.2882446    
-     18300        2000  -0              7.5965448      7.7675416      6.2882447    
-     18400        2000  -0              7.5965376      7.7675437      6.2882479    
-     18500        2000  -0              7.5965312      7.7675449      6.2882502    
-     18600        2000  -0              7.5965234      7.7675465      6.2882488    
-     18700        2000  -0              7.5965164      7.7675489      6.2882532    
-     18800        2000  -0              7.5965092      7.7675524      6.2882585    
-     18900        2000  -0              7.5965015      7.7675553      6.2882605    
-     19000        2000  -0              7.5964943      7.7675579      6.288263     
-     19100        2000  -0              7.5964874      7.7675604      6.2882669    
-     19200        2000  -0              7.59648        7.7675614      6.2882681    
-     19300        2000  -0              7.5964723      7.7675626      6.2882686    
-     19400        2000  -0              7.596465       7.7675656      6.2882725    
-     19500        2000  -0              7.5964572      7.7675691      6.2882763    
-     19600        2000  -0              7.5964488      7.767572       6.2882784    
-     19700        2000  -0              7.5964406      7.7675747      6.2882815    
-     19800        2000  -0              7.5964328      7.7675771      6.2882844    
-     19900        2000  -0              7.5964247      7.7675792      6.288285     
-     20000        2000  -0              7.5964164      7.7675815      6.2882866    
-     20100        2000  -0              7.5964079      7.7675846      6.28829      
-     20200        2000  -0              7.596399       7.7675881      6.2882925    
-     20300        2000  -0              7.5963909      7.7675919      6.2882955    
-     20400        2000  -0              7.5963809      7.7675953      6.2882972    
-     20500        2000  -0              7.5963752      7.7676011      6.2883018    
-     20600        2000  -0              7.5963619      7.7676092      6.2883037    
-     20700        2000  -0              7.5963522      7.767611       6.2883069    
-     20800        2000  -0              7.5963411      7.7676172      6.28831      
-     20900        2000  -0              7.5963304      7.7676213      6.2883118    
-     21000        2000  -0              7.5963203      7.767625       6.2883148    
-     21100        2000  -0              7.5963105      7.7676285      6.2883181    
-     21200        2000  -0              7.5963007      7.7676317      6.2883195    
-     21300        2000  -0              7.5962911      7.7676349      6.2883215    
-     21400        2000  -0              7.5962816      7.7676382      6.2883246    
-     21500        2000  -0              7.5962731      7.7676543      6.288331     
-     21600        2000  -0              7.5962632      7.7676583      6.2883332    
-     21700        2000  -0              7.5962548      7.767661       6.2883366    
-     21800        2000  -0              7.5962459      7.7676634      6.2883395    
-     21900        2000  -0              7.5962373      7.7676655      6.2883415    
-     22000        2000  -0              7.5962319      7.7676679      6.2883449    
-     22100        2000  -0              7.5962209      7.7676703      6.2883465    
-     22200        2000  -0              7.5962128      7.7676725      6.2883506    
-     22300        2000  -0              7.5962054      7.7676747      6.2883528    
-     22400        2000  -0              7.5961978      7.7676768      6.2883553    
-     22500        2000  -0              7.5961903      7.7676789      6.288359     
-     22600        2000  -0              7.596183       7.7676807      6.2883613    
-     22700        2000  -0              7.5961756      7.7676824      6.288363     
-     22800        2000  -0              7.5961685      7.7676843      6.2883669    
-     22900        2000  -0              7.5961616      7.7676859      6.2883701    
-     23000        2000  -0              7.5961555      7.7676881      6.2883726    
-     23100        2000  -0              7.5961478      7.7676894      6.2883761    
-     23200        2000  -0              7.5961408      7.7676905      6.2883794    
-     23300        2000  -0              7.5961337      7.7676917      6.2883816    
-     23400        2000  -0              7.5961266      7.7676931      6.2883848    
-     23500        2000  -0              7.5961196      7.7676947      6.2883884    
-     23600        2000  -0              7.5961122      7.7676962      6.2883911    
-     23700        2000  -0              7.5961047      7.7676979      6.2883942    
-     23800        2000  -0              7.5960972      7.7676997      6.2883977    
-     23900        2000  -0              7.5960894      7.7677015      6.2884004    
-     24000        2000  -0              7.5960814      7.7677033      6.288403     
-     24100        2000  -0              7.5960734      7.7677054      6.2884061    
-     24200        2000  -0              7.5960651      7.7677076      6.2884089    
-     24300        2000  -0              7.5960576      7.76771        6.2884124    
-     24400        2000  -0              7.5960487      7.7677127      6.288415     
-     24500        2000  -0              7.596039       7.7677152      6.2884169    
-     24600        2000  -0              7.59603        7.7677178      6.2884192    
-     24700        2000  -0              7.5960208      7.7677205      6.2884216    
-     24800        2000  -0              7.5960115      7.7677234      6.2884242    
-     24900        2000  -0              7.5960021      7.7677264      6.2884266    
-     25000        2000  -0              7.5959926      7.7677293      6.288429     
-     25100        2000  -0              7.595983       7.7677323      6.2884316    
-     25200        2000  -0              7.5959735      7.7677352      6.2884341    
-     25300        2000  -0              7.5959639      7.7677381      6.2884365    
-     25400        2000  -0              7.5959544      7.7677409      6.2884391    
-     25500        2000  -0              7.5959449      7.7677437      6.2884418    
-     25600        2000  -0              7.5959355      7.7677464      6.2884444    
-     25700        2000  -0              7.5959262      7.7677491      6.2884471    
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-     25900        2000  -0              7.5959081      7.7677543      6.2884525    
-     26000        2000  -0              7.5958993      7.7677567      6.2884551    
-     26100        2000  -0              7.5958907      7.7677591      6.2884578    
-     26200        2000  -0              7.595883       7.7677616      6.2884607    
-     26300        2000  -0              7.5958752      7.7677633      6.2884628    
-     26400        2000  -0              7.5958661      7.7677658      6.288466     
-     26500        2000  -0              7.5958577      7.7677683      6.2884697    
-     26600        2000  -0              7.5958499      7.7677701      6.2884712    
-     26700        2000  -0              7.5958424      7.767772       6.2884735    
-     26800        2000  -0              7.5958352      7.7677742      6.2884777    
-     26900        2000  -0              7.5958278      7.767776       6.2884798    
-     27000        2000  -0              7.5958205      7.7677777      6.2884817    
-     27100        2000  -0              7.5958171      7.7677861      6.2884867    
-     27200        2000  -0              7.5958058      7.767782       6.2884877    
-     27300        2000  -0              7.5957995      7.767783       6.2884897    
-     27400        2000  -0              7.5957928      7.7677845      6.2884941    
-     27500        2000  -0              7.5957858      7.7677862      6.2884971    
-     27600        2000  -0              7.5957786      7.7677876      6.2884991    
-     27700        2000  -0              7.5957716      7.7677894      6.2885028    
-     27800        2000  -0              7.5957644      7.7677911      6.2885058    
-     27900        2000  -0              7.595757       7.7677927      6.2885082    
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-     28100        2000  -0              7.5957421      7.7677965      6.2885146    
-     28200        2000  -0              7.5957342      7.7677984      6.288517     
-     28300        2000  -0              7.5957263      7.7678006      6.2885197    
-     28400        2000  -0              7.5957182      7.7678029      6.2885227    
-     28500        2000  -0              7.5957098      7.7678053      6.2885251    
-     28600        2000  -0              7.595701       7.7678109      6.2885275    
-     28700        2000  -0              7.5956927      7.7678104      6.2885301    
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-     29000        2000  -0              7.5956658      7.7678191      6.2885369    
-     29100        2000  -0              7.5956566      7.7678222      6.2885392    
-     29200        2000  -0              7.5956473      7.7678253      6.2885412    
-     29300        2000  -0              7.5956379      7.7678284      6.2885434    
-     29400        2000  -0              7.5956285      7.7678315      6.2885458    
-     29500        2000  -0              7.595619       7.7678346      6.288548     
-     29600        2000  -0              7.5956096      7.7678376      6.2885502    
-     29700        2000  -0              7.5956004      7.7678407      6.2885528    
-     29800        2000  -0              7.5955908      7.7678436      6.2885551    
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-     30500        2000  -0              7.5955317      7.7678632      6.288572     
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-     30900        2000  -0              7.5954978      7.7678719      6.2885813    
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-     32000        2000  -0              7.5954619      7.7678816      6.2886155    
-     32100        2000  -0              7.5954608      7.767882       6.2886199    
-     32200        2000  -0              7.595459       7.7678819      6.2886212    
-     32300        2000  -0              7.5954574      7.7678824      6.2886253    
-     32400        2000  -0              7.5954559      7.7678831      6.2886303    
-     32500        2000  -0              7.5954537      7.7678834      6.2886323    
-     32600        2000  -0              7.5954513      7.7678841      6.2886353    
-     32700        2000  -0              7.5954491      7.767885       6.2886401    
-     32800        2000  -0              7.5954463      7.7678859      6.2886428    
-     32900        2000  -0              7.5954433      7.7678868      6.2886452    
-     33000        2000  -0              7.5954404      7.7678881      6.2886494    
-     33100        2000  -0              7.5954372      7.7678894      6.2886525    
-     33200        2000  -0              7.5954345      7.76789        6.2886545    
-     33300        2000  -0              7.5954319      7.7678907      6.2886578    
-     33400        2000  -0              7.5954292      7.7678914      6.2886612    
-     33500        2000  -0              7.5954262      7.767892       6.2886633    
-     33600        2000  -0              7.5954232      7.7678927      6.2886662    
-     33700        2000  -0              7.5954203      7.7678934      6.2886697    
-     33800        2000  -0              7.5954172      7.767894       6.2886722    
-     33900        2000  -0              7.5954142      7.7678945      6.288675     
-     34000        2000  -0              7.5954113      7.7678952      6.2886785    
-     34100        2000  -0              7.5954084      7.7678956      6.2886814    
-     34200        2000  -0              7.5954056      7.767896       6.2886841    
-     34300        2000  -0              7.595403       7.7678964      6.2886876    
-     34400        2000  -0              7.5954005      7.7678968      6.2886908    
-     34500        2000  -0              7.5953981      7.7678969      6.2886936    
-     34600        2000  -0              7.5953959      7.7678971      6.2886968    
-     34700        2000  -0              7.595394       7.7678972      6.2887001    
-     34800        2000  -0              7.5953953      7.7678972      6.288703     
-     34900        2000  -0              7.5953889      7.767897       6.2887047    
-     35000        2000  -0              7.5953908      7.7678971      6.2887098    
-     35100        2000  -0              7.5953877      7.7678973      6.2887122    
-     35200        2000  -0              7.5953867      7.767897       6.2887144    
-     35300        2000  -0              7.5953863      7.7678962      6.2887182    
-     35400        2000  -0              7.5953856      7.7678962      6.288722     
-     35500        2000  -0              7.5953849      7.7678956      6.2887237    
-     35600        2000  -0              7.5953846      7.7678951      6.2887271    
-     35700        2000  -0              7.5953844      7.7678947      6.2887309    
-     35800        2000  -0              7.595384       7.767894       6.2887334    
-     35900        2000  -0              7.5953838      7.7678933      6.2887362    
-     36000        2000  -0              7.5953837      7.7678927      6.2887403    
-     36100        2000  -0              7.5953834      7.767892       6.2887432    
-     36200        2000  -0              7.595383       7.7678913      6.2887459    
-     36300        2000  -0              7.5953827      7.7678907      6.2887498    
-     36400        2000  -0              7.5953821      7.7678901      6.2887531    
-     36500        2000  -0              7.5953814      7.7678895      6.2887558    
-     36600        2000  -0              7.5953807      7.7678891      6.2887593    
-     36700        2000  -0              7.5953797      7.7678887      6.2887627    
-     36800        2000  -0              7.5953785      7.7678884      6.2887654    
-     36900        2000  -0              7.5953772      7.7678883      6.2887685    
-     37000        2000  -0              7.5953757      7.7678884      6.2887717    
-     37100        2000  -0              7.595374       7.7678885      6.2887744    
-     37200        2000  -0              7.5953721      7.7678888      6.2887771    
-     37300        2000  -0              7.59537        7.7678892      6.2887801    
-     37400        2000  -0              7.5953678      7.7678897      6.2887827    
-     37500        2000  -0              7.5953654      7.7678903      6.2887851    
-     37600        2000  -0              7.5953628      7.767891       6.2887879    
-     37700        2000  -0              7.5953602      7.7678918      6.2887906    
-     37800        2000  -0              7.5953571      7.7678929      6.288793     
-     37900        2000  -0              7.5953545      7.7678935      6.2887957    
-     38000        2000  -0              7.5953517      7.7678941      6.2887985    
-     38100        2000  -0              7.5953488      7.7678949      6.2888011    
-     38200        2000  -0              7.5953459      7.7678956      6.2888037    
-     38300        2000  -0              7.5953431      7.7678962      6.2888066    
-     38400        2000  -0              7.5953404      7.7678969      6.2888094    
-     38500        2000  -0              7.5953377      7.7678974      6.2888122    
-     38600        2000  -0              7.5953352      7.7678979      6.2888151    
-     38700        2000  -0              7.5953328      7.7678983      6.288818     
-     38800        2000  -0              7.5953306      7.7678987      6.2888209    
-     38900        2000  -0              7.5953285      7.7678991      6.2888238    
-     39000        2000  -0              7.5953266      7.7678994      6.2888267    
-     39100        2000  -0              7.5953284      7.7678993      6.2888299    
-     39200        2000  -0              7.5953221      7.7679002      6.2888311    
-     39300        2000  -0              7.5953225      7.7678998      6.2888359    
-     39400        2000  -0              7.5953215      7.7678999      6.2888384    
-     39500        2000  -0              7.5953234      7.7678996      6.2888401    
-     39600        2000  -0              7.5953197      7.7678996      6.2888437    
-     39700        2000  -0              7.5953193      7.7678996      6.2888471    
-     39800        2000  -0              7.5953187      7.7678992      6.2888486    
-     39900        2000  -0              7.5953185      7.7678989      6.2888519    
-     40000        2000  -0              7.5953185      7.7678987      6.2888555    
-     40100        2000  -0              7.5953171      7.7678976      6.2888576    
-     40200        2000  -0              7.595318       7.7678977      6.2888603    
-     40300        2000  -0              7.5953181      7.7678973      6.2888642    
-     40400        2000  -0              7.5953178      7.7678967      6.2888668    
-     40500        2000  -0              7.5953175      7.7678962      6.2888695    
-     40600        2000  -0              7.5953174      7.7678958      6.2888733    
-     40700        2000  -0              7.5953169      7.7678954      6.2888761    
-     40800        2000  -0              7.5953162      7.767895       6.2888787    
-     40900        2000  -0              7.5953155      7.7678947      6.288882     
-     41000        2000  -0              7.5953147      7.7678946      6.2888851    
-     41100        2000  -0              7.5953136      7.7678944      6.2888876    
-     41200        2000  -0              7.5953123      7.7678945      6.2888905    
-     41300        2000  -0              7.5953109      7.7678948      6.2888936    
-     41400        2000  -0              7.5953091      7.7678948      6.2888961    
-     41500        2000  -0              7.595307       7.7678943      6.2888989    
-     41600        2000  -0              7.5953046      7.7678939      6.2889022    
-     41700        2000  -0              7.5953019      7.7678935      6.2889051    
-     41800        2000  -0              7.595299       7.7678933      6.2889079    
-     41900        2000  -0              7.5952973      7.7678931      6.2889112    
-     42000        2000  -0              7.595293       7.7678931      6.2889142    
-     42100        2000  -0              7.5952897      7.7678929      6.2889165    
-     42200        2000  -0              7.5952864      7.7678928      6.2889198    
-     42300        2000  -0              7.5952831      7.7678928      6.288923     
-     42400        2000  -0              7.5952797      7.7678926      6.2889256    
-     42500        2000  -0              7.5952764      7.7678925      6.2889289    
-     42600        2000  -0              7.595274       7.7678914      6.2889322    
-     42700        2000  -0              7.5952704      7.7678916      6.2889354    
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-     42900        2000  -0              7.5952656      7.7678941      6.2889425    
-     43000        2000  -0              7.5952627      7.7678921      6.2889451    
-     43100        2000  -0              7.5952594      7.7678889      6.2889481    
-     43200        2000  -0              7.5952565      7.7678879      6.2889509    
-     43300        2000  -0              7.5952547      7.7678871      6.2889548    
-     43400        2000  -0              7.5952557      7.767886       6.2889583    
-     43500        2000  -0              7.5952503      7.7678854      6.2889594    
-     43600        2000  -0              7.5952493      7.7678839      6.288965     
-     43700        2000  -0              7.5952482      7.7678827      6.2889677    
-     43800        2000  -0              7.5952467      7.7678813      6.2889694    
-     43900        2000  -0              7.5952458      7.7678801      6.2889739    
-     44000        2000  -0              7.5952454      7.7678787      6.2889774    
-     44100        2000  -0              7.5952449      7.7678768      6.2889786    
-     44200        2000  -0              7.5952449      7.7678753      6.2889822    
-     44300        2000  -0              7.595245       7.7678737      6.288986     
-     44400        2000  -0              7.5952448      7.7678718      6.2889879    
-     44500        2000  -0              7.5952448      7.7678699      6.2889908    
-     44600        2000  -0              7.595245       7.7678683      6.2889949    
-     44700        2000  -0              7.5952448      7.7678663      6.2889974    
-     44800        2000  -0              7.5952446      7.7678644      6.289        
-     44900        2000  -0              7.595245       7.7678622      6.2890034    
-     45000        2000  -0              7.5952444      7.767861       6.2890073    
-     45100        2000  -0              7.5952437      7.7678593      6.2890094    
-     45200        2000  -0              7.595243       7.7678577      6.2890129    
-     45300        2000  -0              7.5952422      7.7678563      6.289016     
-     45400        2000  -0              7.5952411      7.7678549      6.2890185    
-     45500        2000  -0              7.5952399      7.7678537      6.2890214    
-     45600        2000  -0              7.5952386      7.7678526      6.2890245    
-     45700        2000  -0              7.595237       7.7678516      6.2890269    
-     45800        2000  -0              7.5952352      7.7678508      6.2890295    
-     45900        2000  -0              7.5952333      7.7678501      6.2890323    
-     46000        2000  -0              7.5952312      7.7678495      6.2890348    
-     46100        2000  -0              7.5952289      7.767849       6.289037     
-     46200        2000  -0              7.5952265      7.7678486      6.2890397    
-     46300        2000  -0              7.595224       7.7678482      6.2890422    
-     46400        2000  -0              7.5952213      7.7678478      6.2890445    
-     46500        2000  -0              7.5952186      7.7678474      6.2890471    
-     46600        2000  -0              7.5952159      7.767847       6.2890498    
-     46700        2000  -0              7.5952132      7.7678466      6.2890522    
-     46800        2000  -0              7.5952105      7.7678462      6.2890548    
-     46900        2000  -0              7.5952078      7.7678457      6.2890576    
-     47000        2000  -0              7.5952052      7.767848       6.2890603    
-     47100        2000  -0              7.5952028      7.7678445      6.2890629    
-     47200        2000  -0              7.5952004      7.7678438      6.2890658    
-     47300        2000  -0              7.5951983      7.767843       6.2890684    
-     47400        2000  -0              7.5951963      7.7678421      6.289071     
-     47500        2000  -0              7.5951945      7.7678412      6.2890739    
-     47600        2000  -0              7.5951928      7.7678403      6.2890766    
-     47700        2000  -0              7.5951936      7.7678391      6.2890792    
-     47800        2000  -0              7.5951902      7.7678383      6.2890813    
-     47900        2000  -0              7.5951889      7.7678373      6.2890856    
-     48000        2000  -0              7.5951881      7.7678358      6.2890872    
-     48100        2000  -0              7.5951873      7.7678344      6.2890892    
-     48200        2000  -0              7.595187       7.7678333      6.2890933    
-     48300        2000  -0              7.5951866      7.7678318      6.2890956    
-     48400        2000  -0              7.5951861      7.7678302      6.2890972    
-     48500        2000  -0              7.5951861      7.7678288      6.289101     
-     48600        2000  -0              7.5951861      7.7678272      6.289104     
-     48700        2000  -0              7.5951858      7.7678254      6.2891058    
-     48800        2000  -0              7.5951858      7.7678255      6.2891126    
-     48900        2000  -0              7.5951857      7.767822       6.2891123    
-     49000        2000  -0              7.5951856      7.7678203      6.2891153    
-     49100        2000  -0              7.5951853      7.7678184      6.2891183    
-     49200        2000  -0              7.595185       7.7678166      6.289121     
-     49300        2000  -0              7.5951845      7.7678149      6.2891242    
-     49400        2000  -0              7.595184       7.7678133      6.2891272    
-     49500        2000  -0              7.5951831      7.7678116      6.2891298    
-     49600        2000  -0              7.5951822      7.7678102      6.2891328    
-     49700        2000  -0              7.5951811      7.7678089      6.2891358    
-     49800        2000  -0              7.5951797      7.7678076      6.2891384    
-     49900        2000  -0              7.5951782      7.7678065      6.2891412    
-     50000        2000  -0              7.5951765      7.7678056      6.289144     
-     50100        2000  -0              7.5951746      7.7678048      6.2891464    
-     50200        2000  -0              7.5951725      7.7678041      6.2891489    
-     50300        2000  -0              7.5951703      7.7678035      6.2891515    
-     50400        2000  -0              7.5951679      7.767803       6.2891539    
-     50500        2000  -0              7.5951653      7.7678025      6.2891563    
-     50600        2000  -0              7.5951627      7.7678021      6.2891588    
-     50700        2000  -0              7.59516        7.7678018      6.2891612    
-     50800        2000  -0              7.5951572      7.7678014      6.2891637    
-     50900        2000  -0              7.5951543      7.767801       6.2891662    
-     51000        2000  -0              7.5951515      7.7678035      6.2891689    
-     51100        2000  -0              7.5951486      7.7678002      6.2891713    
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-     51300        2000  -0              7.5951433      7.7677989      6.2891766    
-     51400        2000  -0              7.5951407      7.7677982      6.2891793    
-     51500        2000  -0              7.5951383      7.7677975      6.289182     
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-     51700        2000  -0              7.5951339      7.7677957      6.2891875    
-     51800        2000  -0              7.595132       7.7677948      6.2891902    
-     51900        2000  -0              7.5951305      7.7677938      6.289193     
-     52000        2000  -0              7.5951299      7.7677923      6.289195     
-     52100        2000  -0              7.5951278      7.7677914      6.2891981    
-     52200        2000  -0              7.5951262      7.7677905      6.2892017    
-     52300        2000  -0              7.5951252      7.767789       6.2892033    
-     52400        2000  -0              7.5951244      7.7677876      6.2892055    
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-     52600        2000  -0              7.5951234      7.7677849      6.2892116    
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-     52900        2000  -0              7.5951227      7.7677801      6.28922      
-     53000        2000  -0              7.5951223      7.7677783      6.289222     
-     53100        2000  -0              7.5951223      7.7677766      6.2892254    
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-     53300        2000  -0              7.5951218      7.7677731      6.2892308    
-     53400        2000  -0              7.5951215      7.7677713      6.289234     
-     53500        2000  -0              7.5951213      7.7677724      6.2892375    
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-     53900        2000  -0              7.5951178      7.7677635      6.2892486    
-     54000        2000  -0              7.5951165      7.7677622      6.289251     
-     54100        2000  -0              7.5951151      7.7677611      6.289254     
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-     55000        2000  -0              7.5950936      7.7677558      6.2892757    
-     55100        2000  -0              7.5950906      7.7677555      6.2892782    
-     55200        2000  -0              7.5950876      7.7677552      6.2892806    
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-     55600        2000  -0              7.5950758      7.7677532      6.2892907    
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-     55900        2000  -0              7.5950681      7.7677511      6.2892987    
-     56000        2000  -0              7.5950658      7.7677503      6.2893013    
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-     57400        2000  -0              7.5950517      7.7677318      6.2893386    
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-     59300        2000  -0              7.5950194      7.7677135      6.2893872    
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-     59600        2000  -0              7.5950101      7.7677129      6.2893942    
-     59700        2000  -0              7.595007       7.7677126      6.2893968    
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-     60200        2000  -0              7.5949931      7.7677101      6.2894093    
-     60300        2000  -0              7.5949908      7.7677094      6.2894119    
-     60400        2000  -0              7.5949886      7.7677087      6.2894145    
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-     61500        2000  -0              7.5949762      7.7676959      6.2894425    
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-     61700        2000  -0              7.5949753      7.7676928      6.2894483    
-     61800        2000  -0              7.5949748      7.7676912      6.2894509    
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-     62000        2000  -0              7.5949735      7.767688       6.2894564    
-     62100        2000  -0              7.5949727      7.7676865      6.2894593    
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-     63000        2000  -0              7.5949578      7.7676773      6.2894825    
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-     64200        2000  -0              7.5949219      7.7676737      6.2895097    
-     64300        2000  -0              7.5949191      7.7676731      6.2895122    
-     64400        2000  -0              7.5949165      7.7676725      6.2895147    
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-     64900        2000  -0              7.5949039      7.767668       6.2895261    
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-     65200        2000  -0              7.5949005      7.7676632      6.2895342    
-     65300        2000  -0              7.5948956      7.7676549      6.2895391    
-     65400        2000  -0              7.5948925      7.7676486      6.2895389    
-     65500        2000  -0              7.5948924      7.7676487      6.2895397    
-     65600        2000  -0              7.5948923      7.767647       6.289549     
-     65700        2000  -0              7.5948909      7.7676452      6.2895471    
-     65800        2000  -0              7.5948899      7.7676429      6.289548     
-     65900        2000  -0              7.5948899      7.7676418      6.2895556    
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-     92900        2000  -0              7.5935906      7.7672307      6.2905428    
-     93000        2000  -0              7.5935838      7.7672293      6.2905471    
-     93100        2000  -0              7.5935769      7.7672279      6.2905511    
-     93200        2000  -0              7.5935698      7.7672265      6.2905549    
-     93300        2000  -0              7.5935625      7.7672254      6.290559     
-     93400        2000  -0              7.5935551      7.7672242      6.290563     
-     93500        2000  -0              7.5935476      7.7672231      6.2905668    
-     93600        2000  -0              7.5935401      7.7672219      6.2905708    
-     93700        2000  -0              7.5935325      7.7672208      6.290575     
-     93800        2000  -0              7.5935248      7.7672196      6.2905789    
-     93900        2000  -0              7.5935172      7.7672184      6.290583     
-     94000        2000  -0              7.5935097      7.767217       6.2905873    
-     94100        2000  -0              7.5935023      7.7672156      6.2905915    
-     94200        2000  -0              7.593495       7.767214       6.2905957    
-     94300        2000  -0              7.5934878      7.7672123      6.2906       
-     94400        2000  -0              7.5934808      7.7672106      6.2906044    
-     94500        2000  -0              7.593474       7.7672087      6.2906086    
-     94600        2000  -0              7.5934675      7.7672069      6.290613     
-     94700        2000  -0              7.5934609      7.7672048      6.2906173    
-     94800        2000  -0              7.5934577      7.7672024      6.2906217    
-     94900        2000  -0              7.5934471      7.767201       6.2906246    
-     95000        2000  -0              7.5934428      7.7671984      6.2906309    
-     95100        2000  -0              7.5934372      7.7671962      6.2906347    
-     95200        2000  -0              7.5934313      7.7671938      6.2906378    
-     95300        2000  -0              7.5934261      7.7671914      6.290643     
-     95400        2000  -0              7.5934211      7.7671891      6.2906478    
-     95500        2000  -0              7.5934157      7.7671863      6.2906508    
-     95600        2000  -0              7.5934109      7.7671838      6.2906556    
-     95700        2000  -0              7.5934061      7.7671813      6.2906607    
-     95800        2000  -0              7.5934012      7.7671785      6.2906643    
-     95900        2000  -0              7.5933963      7.7671757      6.2906686    
-     96000        2000  -0              7.5933917      7.767173       6.2906739    
-     96100        2000  -0              7.5933867      7.7671702      6.290678     
-     96200        2000  -0              7.5933817      7.7671673      6.2906822    
-     96300        2000  -0              7.5933768      7.7671646      6.2906873    
-     96400        2000  -0              7.5933716      7.7671619      6.2906918    
-     96500        2000  -0              7.5933663      7.7671592      6.2906959    
-     96600        2000  -0              7.5933609      7.7671567      6.2907008    
-     96700        2000  -0              7.5933553      7.7671542      6.2907054    
-     96800        2000  -0              7.5933494      7.7671518      6.2907095    
-     96900        2000  -0              7.5933434      7.7671496      6.2907139    
-     97000        2000  -0              7.5933372      7.7671476      6.2907184    
-     97100        2000  -0              7.5933308      7.7671456      6.2907224    
-     97200        2000  -0              7.5933242      7.7671437      6.2907265    
-     97300        2000  -0              7.5933174      7.7671421      6.2907308    
-     97400        2000  -0              7.5933105      7.7671404      6.2907348    
-     97500        2000  -0              7.5933033      7.7671389      6.2907386    
-     97600        2000  -0              7.5932961      7.7671375      6.2907428    
-     97700        2000  -0              7.5932888      7.7671359      6.2907468    
-     97800        2000  -0              7.5932813      7.7671343      6.2907507    
-     97900        2000  -0              7.5932739      7.7671327      6.2907548    
-     98000        2000  -0              7.5932664      7.7671312      6.290759     
-     98100        2000  -0              7.5932588      7.7671296      6.290763     
-     98200        2000  -0              7.5932513      7.7671279      6.2907672    
-     98300        2000  -0              7.5932438      7.7671262      6.2907715    
-     98400        2000  -0              7.5932364      7.7671245      6.2907757    
-     98500        2000  -0              7.5932291      7.7671226      6.2907799    
-     98600        2000  -0              7.5932219      7.7671208      6.2907843    
-     98700        2000  -0              7.5932149      7.7671188      6.2907886    
-     98800        2000  -0              7.593208       7.7671167      6.2907928    
-     98900        2000  -0              7.5932013      7.7671147      6.2907972    
-     99000        2000  -0              7.5931948      7.7671125      6.2908015    
-     99100        2000  -0              7.5931916      7.7671102      6.2908061    
-     99200        2000  -0              7.5931818      7.7671085      6.2908089    
-     99300        2000  -0              7.5931764      7.7671057      6.2908152    
-     99400        2000  -0              7.5931708      7.7671032      6.2908188    
-     99500        2000  -0              7.593165       7.7671007      6.290822     
-     99600        2000  -0              7.5931598      7.7670982      6.2908274    
-     99700        2000  -0              7.5931546      7.7670957      6.2908319    
-     99800        2000  -0              7.5931492      7.7670928      6.2908349    
-     99900        2000  -0              7.5931443      7.7670902      6.29084      
-    100000        2000  -0              7.5931395      7.7670875      6.2908449    
-Loop time of 30.0046 on 4 procs for 100000 steps with 2000 atoms
-
-Performance: 287955.602 tau/day, 3332.819 timesteps/s, 6.666 Matom-step/s
-96.6% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 14.456     | 15.429     | 16.749     |  23.8 | 51.42
-Neigh   | 0.50522    | 0.53511    | 0.56337    |   3.4 |  1.78
-Comm    | 4.8655     | 6.3036     | 7.267      |  39.7 | 21.01
-Output  | 0.018666   | 0.021667   | 0.030382   |   3.4 |  0.07
-Modify  | 6.9997     | 7.0865     | 7.1678     |   2.3 | 23.62
-Other   |            | 0.6286     |            |       |  2.09
-
-Nlocal:            500 ave         504 max         496 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:         545.75 ave         553 max         538 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Neighs:        2409.75 ave        2523 max        2343 min
-Histogram: 1 1 0 1 0 0 0 0 0 1
-
-Total # of neighbors = 9639
-Ave neighs/atom = 4.8195
-Neighbor list builds = 3151
-Dangerous builds = 0
-
-Total wall time: 0:00:30

From 3a53b01ed9dbd1af82e2b5af83a493b53c4760d7 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Wed, 25 Sep 2024 15:49:32 -0600
Subject: [PATCH 115/336] Restricting options in fix wall/gran

---
 src/GRANULAR/fix_wall_gran.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index b8b06add2e..3ee5ed814c 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -165,6 +165,9 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
     wallstyle = REGION;
     idregion = utils::strdup(arg[iarg+1]);
     iarg += 2;
+    // This option is only compatible with fix wall/gran/region
+    if (strcmp(style, "wall/gran/region") != 0)
+      error->all(FLERR, "Region option only compatible with fix wall/gran/region");
   } else wallstyle = NOSTYLE;
 
   // optional args

From e17e6e7a9d98ed8f9e8f761c1d758be7ce4cdac5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2024 17:58:22 -0400
Subject: [PATCH 116/336] restore dihedral test

---
 .../tests/dihedral-charmmfsw-coul_long.yaml   | 98 -------------------
 ...charmmfsh.yaml => dihedral-charmmfsw.yaml} |  1 +
 2 files changed, 1 insertion(+), 98 deletions(-)
 delete mode 100644 unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml
 rename unittest/force-styles/tests/{dihedral-charmmfsw-coul_charmmfsh.yaml => dihedral-charmmfsw.yaml} (99%)

diff --git a/unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml b/unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml
deleted file mode 100644
index 7471d01703..0000000000
--- a/unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml
+++ /dev/null
@@ -1,98 +0,0 @@
----
-lammps_version: 17 Apr 2024
-tags: generated
-date_generated: Fri Jun  7 16:23:40 2024
-epsilon: 5e-12
-skip_tests:
-prerequisites: ! |
-  atom full
-  dihedral charmmfsw
-  pair lj/charmmfsw/coul/long
-  kspace ewald
-pre_commands: ! ""
-post_commands: ! |
-  special_bonds charmm
-  pair_style lj/charmmfsw/coul/long 7.0 8.0
-  pair_coeff * * 0.1 3.0
-  pair_modify mix arithmetic
-  pair_modify table 0
-  kspace_style ewald 1.0e-6
-  kspace_modify gewald 0.3
-  kspace_modify compute no
-input_file: in.fourmol
-dihedral_style: charmmfsw
-dihedral_coeff: ! |
-  1  75.0 2 160 0.5
-  2  45.0 4 120 1.0
-  3  56.0 0 110 0.0
-  4  23.0 1 180 0.5
-  5  19.0 3  90 1.0
-extract: ! ""
-natoms: 29
-init_energy: 1317.959844120986
-init_stress: ! |2-
-   1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
-init_forces: ! |2
-    1 -8.4495823087185045e+00 -4.2093267311705702e+01  1.3127601096975565e+02
-    2  3.2955286246430603e+01  1.4197862367303932e+01  6.5737468396698198e+00
-    3  5.5379495674167998e+01  1.1132071223210043e+02 -3.9482412875033083e+02
-    4 -1.1858181316779913e+02 -2.8990527442440381e+01  1.2941802628776989e+02
-    5 -1.1725492019162079e+01  4.9957619825587676e+00 -3.0833481208284885e-02
-    6  1.0265333887870889e+02  2.6871874547968563e+01  1.1613264119135926e+02
-    7 -8.8669444103938488e+01 -2.3270351424100422e+01  3.3781558210189599e+00
-    8 -5.6033173544494232e+01  1.5086553258749724e+01 -6.4873650226542736e+01
-    9 -1.0305783201835528e+02 -4.1694415283402950e+00  3.5635076710354952e+01
-   10 -4.3800895211309843e+01 -1.5717189146372669e+02  1.3863857167187743e+02
-   11 -2.1612127645703450e+02 -3.3255620636228798e+02  1.4567907068057804e+02
-   12  7.0801896755869336e+01 -4.9080793932425259e+01  1.0551732324411901e+01
-   13  1.3070532642211209e+01  3.5439498581558277e+00 -1.7387037727207378e+01
-   14  2.1125526955379084e+02  4.1303923294612446e+02 -1.8185565171257250e+02
-   15  6.6273615987383451e+01  7.9487781984517156e+01 -9.6811594036094661e+01
-   16  7.8648715327068601e+01  3.2632780804105394e+01  5.6133424643389045e+00
-   17  1.6997670471627025e+01 -6.3564865442710733e+01  3.0643412719807134e+01
-   18 -2.9782217093586932e-01  9.0977876216714204e-01  5.3713429327160087e+00
-   19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00
-   20  2.0674863286431353e-01  7.2059999679532930e-02 -1.6408287496352498e+00
-   21 -1.8073798905964571e+00  2.1168316232834064e-01  4.1082142847656966e+00
-   22  3.2816238237015610e-01  2.8407694001718581e-01 -1.6814470254759213e+00
-   23  7.0151519587332423e-01  3.9079005819215124e-01 -1.5341532061974170e+00
-   24  1.1307164354518966e+00 -2.5367929767337531e+00  1.5248610042874839e+00
-   25 -1.4493138048482663e+00  8.2285992018801579e-01 -1.7696224878524753e+00
-   26 -3.8764215782897815e-01  1.1220736742810804e+00 -7.9026410030298877e-01
-   27 -1.6517613920874896e-01 -2.6637900606557841e+00  7.6582304907420817e-01
-   28 -1.1637543282823337e-01  1.2457697274803017e+00 -4.7750942874139402e-01
-   29  9.2340647324242942e-01  1.6462984669571890e+00 -4.8198403955260793e-01
-run_energy: 1317.1311369402445
-run_stress: ! |2-
-   1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02  1.1435750690497653e+02 -5.7663186847584967e+01
-run_forces: ! |2
-    1 -8.0518901941899230e+00 -4.3096367090096322e+01  1.3313778139599958e+02
-    2  3.2013481991506723e+01  1.4077346397605854e+01  6.2522352366075085e+00
-    3  5.5810044522534213e+01  1.1281742601031006e+02 -3.9725644902356771e+02
-    4 -1.1794544358562118e+02 -2.8707833770490584e+01  1.2954158597198622e+02
-    5 -1.1838945174304827e+01  4.8504969435155152e+00 -1.1256430929176942e-01
-    6  1.0008131471340151e+02  2.3988695498148282e+01  1.1752209732799237e+02
-    7 -8.8605890744643219e+01 -2.3973375104438055e+01  3.5418409020883734e+00
-    8 -5.2308514081929204e+01  1.9010432786021454e+01 -6.6050455196203870e+01
-    9 -1.0293882135382280e+02 -3.5526976911569950e+00  3.5171689213174361e+01
-   10 -4.6209455515089303e+01 -1.5994970942668488e+02  1.3945177765533629e+02
-   11 -2.0733422054084303e+02 -3.1385034825718981e+02  1.3668559958848857e+02
-   12  7.1264960283730915e+01 -4.9640326359414779e+01  1.0687314258110199e+01
-   13  1.2743209574749716e+01  3.5012831066691179e+00 -1.6986768868030108e+01
-   14  2.0170735537873088e+02  3.9584168841694702e+02 -1.7312142652232615e+02
-   15  6.7008060372700498e+01  7.9875982479596885e+01 -9.7075109158087457e+01
-   16  8.0101160152015950e+01  3.3807719530525624e+01  5.7541986688502380e+00
-   17  1.6098998929351538e+01 -6.4721248656229804e+01  3.0611178795194018e+01
-   18 -2.9822135623464524e-01  9.0947655129928451e-01  5.3657226225040500e+00
-   19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00
-   20  2.1028884230638495e-01  7.5822131484023461e-02 -1.6377040958987441e+00
-   21 -1.8053872424510746e+00  2.1708045024223613e-01  4.1012209567019573e+00
-   22  3.2722543009028110e-01  2.8074937789538984e-01 -1.6785706033402996e+00
-   23  7.0113324051430059e-01  3.8742198701747005e-01 -1.5306723636576418e+00
-   24  1.1285374821310161e+00 -2.5289449949122149e+00  1.5163247086300022e+00
-   25 -1.4473049896166936e+00  8.2044874733470075e-01 -1.7626433223928939e+00
-   26 -3.8678075096816217e-01  1.1184903887538962e+00 -7.8645933205507257e-01
-   27 -1.6232096948469099e-01 -2.6617496295624394e+00  7.5993032616360967e-01
-   28 -1.1760372999850954e-01  1.2449226724055906e+00 -4.7476190178894107e-01
-   29  9.2029585218534626e-01  1.6442985963932129e+00 -4.7881517440734922e-01
-...
diff --git a/unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
similarity index 99%
rename from unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml
rename to unittest/force-styles/tests/dihedral-charmmfsw.yaml
index 362dc2bb93..6d2035acc5 100644
--- a/unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml
+++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
@@ -2,6 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:02 2022
 epsilon: 5.0e-12
+skip_tests:
 prerequisites: ! |
   atom full
   dihedral charmmfsw

From 725f6db5c1f42304c25996b6f482ea4e7d0e79e0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2024 17:58:34 -0400
Subject: [PATCH 117/336] skip no longer needed

---
 unittest/force-styles/test_angle_style.cpp | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 19091a4e99..e07ec3b689 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -709,9 +709,6 @@ TEST(AngleStyle, single)
 {
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
 
-    // angle-spica test not compatible with pair zero
-    if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP();
-
     LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     // create a LAMMPS instance with standard settings to detect the number of atom types

From e44e462da6ed72acd4ac374df005dc2d98ebafa1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2024 17:58:51 -0400
Subject: [PATCH 118/336] remove redundant enum definition

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

diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
index 731ce11f10..21a7b84aef 100644
--- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
@@ -23,10 +23,6 @@
 
 using namespace LAMMPS_NS;
 
-enum{XLO=0,XHI=1,YLO=2,YHI=3,ZLO=4,ZHI=5};
-enum{NONE=0,EDGE,CONSTANT,VARIABLE};
-
-
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>

From e29e943ae6e478779cb8847810ab862fbc9ff40b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2024 18:15:49 -0400
Subject: [PATCH 119/336] apply clang-format

---
 src/fix_efield.cpp                            |  2 --
 unittest/force-styles/test_dihedral_style.cpp | 15 ++++----
 unittest/force-styles/test_fix_timestep.cpp   | 35 ++++++++++---------
 unittest/force-styles/test_main.cpp           |  2 +-
 unittest/force-styles/test_main.h             | 16 ++++-----
 unittest/utils/test_fmtlib.cpp                |  6 ++--
 6 files changed, 37 insertions(+), 39 deletions(-)

diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp
index 646ef43460..615f13fcdc 100644
--- a/src/fix_efield.cpp
+++ b/src/fix_efield.cpp
@@ -518,6 +518,4 @@ void FixEfield::update_efield_variables()
     input->variable->compute_atom(evar, igroup, &efield[0][3], 4, 0);
 
   modify->addstep_compute(update->ntimestep + 1);
-
 }
-
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index 656a45861e..deda7ffbfd 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -364,7 +364,7 @@ TEST(DihedralStyle, plain)
 
     stats.reset();
     auto *icompute = lmp->modify->get_compute_by_id("sum");
-    double energy = 0.0;
+    double energy  = 0.0;
     if (icompute) energy = icompute->compute_scalar();
     EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
     EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
@@ -486,7 +486,7 @@ TEST(DihedralStyle, omp)
 
     stats.reset();
     auto *icompute = lmp->modify->get_compute_by_id("sum");
-    double energy = 0.0;
+    double energy  = 0.0;
     if (icompute) energy = icompute->compute_scalar();
     EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
     // TODO: this is currently broken for OPENMP with dihedral style hybrid
@@ -542,8 +542,9 @@ TEST(DihedralStyle, kokkos_omp)
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
     if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
 
-    LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
-                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+    LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen",
+                         "-nocite",       "-k",   "on",   "t",     "4",
+                         "-sf",           "kk"};
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(args, test_config, true);
@@ -595,9 +596,9 @@ TEST(DihedralStyle, kokkos_omp)
 
     // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
     // needs to be fixed in the main code somewhere. Not sure where, though.
-    //if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+    // if (test_config.dihedral_style.substr(0, 6) != "hybrid")
     //    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
-    //if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+    // if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
@@ -631,7 +632,7 @@ TEST(DihedralStyle, kokkos_omp)
 
         // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
         // needs to be fixed in the main code somewhere. Not sure where, though.
-        //if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+        // if (test_config.dihedral_style.substr(0, 6) != "hybrid")
         //    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
 
         if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index 486277d770..7d12d0b20c 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -247,14 +247,15 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // run_torque
 
-    if(lmp->atom->torque_flag) {
-      block.clear();
-      auto *t = lmp->atom->torque;
-      for (int i = 1; i <= natoms; ++i) {
-          const int j = lmp->atom->map(i);
-          block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, t[j][0], t[j][1], t[j][2]);
-      }
-      writer.emit_block("run_torque", block);
+    if (lmp->atom->torque_flag) {
+        block.clear();
+        auto *t = lmp->atom->torque;
+        for (int i = 1; i <= natoms; ++i) {
+            const int j = lmp->atom->map(i);
+            block +=
+                fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, t[j][0], t[j][1], t[j][2]);
+        }
+        writer.emit_block("run_torque", block);
     }
 
     cleanup_lammps(lmp, config);
@@ -301,9 +302,9 @@ TEST(FixTimestep, plain)
 
     EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
-    if(lmp->atom->torque_flag)
-        EXPECT_TORQUES("run_torques (normal run, verlet)", lmp->atom, test_config.run_torque, epsilon);
-
+    if (lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torques (normal run, verlet)", lmp->atom, test_config.run_torque,
+                       epsilon);
 
     auto *ifix = lmp->modify->get_fix_by_id("test");
     if (!ifix) {
@@ -353,7 +354,7 @@ TEST(FixTimestep, plain)
 
     EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
-    if(lmp->atom->torque_flag)
+    if (lmp->atom->torque_flag)
         EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
 
     ifix = lmp->modify->get_fix_by_id("test");
@@ -858,7 +859,7 @@ TEST(FixTimestep, kokkos_omp)
     if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
 
     LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
-                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+                         "-k",          "on",   "t",    "4",     "-sf",    "kk"};
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp        = init_lammps(args, test_config);
@@ -892,8 +893,9 @@ TEST(FixTimestep, kokkos_omp)
 
     EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
-    if(lmp->atom->torque_flag)
-        EXPECT_TORQUES("run_torque (normal run, verlet)", lmp->atom, test_config.run_torque, epsilon);
+    if (lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torque (normal run, verlet)", lmp->atom, test_config.run_torque,
+                       epsilon);
 
     auto *ifix = lmp->modify->get_fix_by_id("test");
 
@@ -945,7 +947,7 @@ TEST(FixTimestep, kokkos_omp)
 
     EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
-    if(lmp->atom->torque_flag)
+    if (lmp->atom->torque_flag)
         EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
 
     ifix = lmp->modify->get_fix_by_id("test");
@@ -1023,4 +1025,3 @@ TEST(FixTimestep, kokkos_omp)
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
-
diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp
index b45c6cf723..bdaae81512 100644
--- a/unittest/force-styles/test_main.cpp
+++ b/unittest/force-styles/test_main.cpp
@@ -102,7 +102,7 @@ void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<co
 }
 
 void EXPECT_TORQUES(const std::string &name, Atom *atom, const std::vector<coord_t> &t_ref,
-                       double epsilon)
+                    double epsilon)
 {
     SCOPED_TRACE("EXPECT_TORQUES: " + name);
     double **t       = atom->torque;
diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h
index 7ec3955fcb..3aadf7b791 100644
--- a/unittest/force-styles/test_main.h
+++ b/unittest/force-styles/test_main.h
@@ -28,13 +28,13 @@ extern std::string INPUT_FOLDER;
 // convenience method to write out common entries
 void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *version);
 
-#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps)                  \
-    do {                                                        \
-        const double diff = fabs(val1 - val2);                  \
-        const double div  = std::min(fabs(val1), fabs(val2));   \
-        const double err = (div==0.0) ? diff : diff/div; \
-        stats.add(err);                                         \
-        EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps);     \
+#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps)                \
+    do {                                                      \
+        const double diff = fabs(val1 - val2);                \
+        const double div  = std::min(fabs(val1), fabs(val2)); \
+        const double err  = (div == 0.0) ? diff : diff / div; \
+        stats.add(err);                                       \
+        EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps);   \
     } while (0);
 
 void EXPECT_STRESS(const std::string &name, double *stress, const stress_t &expected_stress,
@@ -46,6 +46,6 @@ void EXPECT_POSITIONS(const std::string &name, LAMMPS_NS::Atom *atom,
 void EXPECT_VELOCITIES(const std::string &name, LAMMPS_NS::Atom *atom,
                        const std::vector<coord_t> &v_ref, double epsilon);
 void EXPECT_TORQUES(const std::string &name, LAMMPS_NS::Atom *atom,
-                       const std::vector<coord_t> &t_ref, double epsilon);
+                    const std::vector<coord_t> &t_ref, double epsilon);
 
 #endif
diff --git a/unittest/utils/test_fmtlib.cpp b/unittest/utils/test_fmtlib.cpp
index 1f30a76529..b78dbc0680 100644
--- a/unittest/utils/test_fmtlib.cpp
+++ b/unittest/utils/test_fmtlib.cpp
@@ -126,13 +126,11 @@ TEST(FmtLib, insert_neg_double)
 TEST(FmtLib, int_for_double)
 {
     const double val = -1.5;
-    std::string text;
-    ASSERT_THROW( text = fmt::format("word {:d}", val), std::exception);
+    ASSERT_THROW(auto text = fmt::format("word {:d}", val), std::exception);
 }
 
 TEST(FmtLib, double_for_int)
 {
     const int val = 15;
-    std::string text;
-    ASSERT_THROW( text = fmt::format("word {:g}", val), std::exception);
+    ASSERT_THROW(auto text = fmt::format("word {:g}", val), std::exception);
 }

From c6fdd8ddb67bfeda1c5b38c5fba9c33d72e2b732 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2024 22:00:21 -0400
Subject: [PATCH 120/336] get rid of some non-ASCII characters

---
 src/CG-DNA/pair_oxdna_excv.cpp         | 37 +++++++++++++-------------
 src/DPD-BASIC/pair_dpd_ext.cpp         |  2 +-
 src/DPD-BASIC/pair_dpd_ext_tstat.cpp   |  2 +-
 src/ELECTRODE/boundary_correction.cpp  |  2 +-
 src/ELECTRODE/boundary_correction.h    |  2 +-
 src/ELECTRODE/electrode_kspace.h       |  2 +-
 src/ELECTRODE/electrode_math.h         |  2 +-
 src/ELECTRODE/electrode_matrix.cpp     |  2 +-
 src/ELECTRODE/electrode_matrix.h       |  2 +-
 src/ELECTRODE/electrode_vector.cpp     |  2 +-
 src/ELECTRODE/electrode_vector.h       |  2 +-
 src/ELECTRODE/ewald_electrode.cpp      |  2 +-
 src/ELECTRODE/ewald_electrode.h        |  2 +-
 src/ELECTRODE/fix_electrode_conp.cpp   |  2 +-
 src/ELECTRODE/fix_electrode_conp.h     |  2 +-
 src/ELECTRODE/fix_electrode_conq.cpp   |  2 +-
 src/ELECTRODE/fix_electrode_conq.h     |  2 +-
 src/ELECTRODE/fix_electrode_thermo.cpp |  2 +-
 src/ELECTRODE/fix_electrode_thermo.h   |  2 +-
 src/ELECTRODE/pppm_electrode.cpp       |  2 +-
 src/ELECTRODE/pppm_electrode.h         |  2 +-
 src/ELECTRODE/slab_2d.cpp              |  2 +-
 src/ELECTRODE/slab_2d.h                |  2 +-
 src/ELECTRODE/slab_dipole.cpp          |  2 +-
 src/ELECTRODE/slab_dipole.h            |  2 +-
 src/ELECTRODE/wire_dipole.cpp          |  2 +-
 src/ELECTRODE/wire_dipole.h            |  2 +-
 src/KOKKOS/math_special_kokkos.cpp     |  4 +--
 src/KOKKOS/pair_uf3_kokkos.cpp         |  2 +-
 src/KOKKOS/pair_uf3_kokkos.h           |  2 +-
 src/MANYBODY/pair_lcbop.cpp            |  2 +-
 src/MEAM/meam_funcs.cpp                |  2 +-
 src/MEAM/meam_impl.cpp                 |  2 +-
 src/MISC/fix_ipi.cpp                   |  2 +-
 src/ML-IAP/mliap_model_nn.cpp          |  2 +-
 src/ML-SNAP/sna.cpp                    |  4 +--
 src/ML-UF3/pair_uf3.cpp                |  2 +-
 src/ML-UF3/pair_uf3.h                  |  2 +-
 src/REACTION/fix_bond_react.cpp        |  2 +-
 src/SMTBQ/pair_smtbq.cpp               |  9 +++----
 src/SPH/pair_sph_lj.cpp                |  4 +--
 src/SPIN/fix_neb_spin.cpp              |  2 +-
 src/SPIN/min_spin_cg.cpp               |  2 +-
 src/SPIN/min_spin_lbfgs.cpp            |  2 +-
 src/SPIN/neb_spin.cpp                  |  2 +-
 src/label_map.cpp                      |  2 +-
 src/math_special.cpp                   |  4 +--
 src/min_fire.cpp                       |  2 +-
 48 files changed, 71 insertions(+), 75 deletions(-)

diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp
index 3e92512f4d..a764679839 100644
--- a/src/CG-DNA/pair_oxdna_excv.cpp
+++ b/src/CG-DNA/pair_oxdna_excv.cpp
@@ -918,15 +918,15 @@ int PairOxdnaExcv::pack_forward_comm(int n, int *list, double *buf,
   m = 0;
   for (i = 0; i < n; i++) {
     j = list[i];
-	buf[m++] = nx[j][0];
-	buf[m++] = nx[j][1];
-	buf[m++] = nx[j][2];
-	buf[m++] = ny[j][0];
-	buf[m++] = ny[j][1];
-	buf[m++] = ny[j][2];
-	buf[m++] = nz[j][0];
-	buf[m++] = nz[j][1];
-	buf[m++] = nz[j][2];
+    buf[m++] = nx[j][0];
+    buf[m++] = nx[j][1];
+    buf[m++] = nx[j][2];
+    buf[m++] = ny[j][0];
+    buf[m++] = ny[j][1];
+    buf[m++] = ny[j][2];
+    buf[m++] = nz[j][0];
+    buf[m++] = nz[j][1];
+    buf[m++] = nz[j][2];
   }
   return m;
 }
@@ -936,19 +936,18 @@ int PairOxdnaExcv::pack_forward_comm(int n, int *list, double *buf,
 void PairOxdnaExcv::unpack_forward_comm(int n, int first, double *buf)
 {
   int i,m,last;
-
   m = 0;
   last = first + n;
   for (i = first; i < last; i++) {
-	nx[i][0] = buf[m++];
-	nx[i][1] = buf[m++];
-	nx[i][2] = buf[m++];
-	ny[i][0] = buf[m++];
-	ny[i][1] = buf[m++];
-	ny[i][2] = buf[m++];
-	nz[i][0] = buf[m++];
-	nz[i][1] = buf[m++];
-	nz[i][2] = buf[m++];
+    nx[i][0] = buf[m++];
+    nx[i][1] = buf[m++];
+    nx[i][2] = buf[m++];
+    ny[i][0] = buf[m++];
+    ny[i][1] = buf[m++];
+    ny[i][2] = buf[m++];
+    nz[i][0] = buf[m++];
+    nz[i][1] = buf[m++];
+    nz[i][2] = buf[m++];
   }
 }
 
diff --git a/src/DPD-BASIC/pair_dpd_ext.cpp b/src/DPD-BASIC/pair_dpd_ext.cpp
index da08e53a4a..e87ba893d8 100644
--- a/src/DPD-BASIC/pair_dpd_ext.cpp
+++ b/src/DPD-BASIC/pair_dpd_ext.cpp
@@ -13,7 +13,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-  Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lísal (ICPF, UJEP)
+  Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lisal (ICPF, UJEP)
   based on pair style dpd by: Kurt Smith (U Pittsburgh)
 ------------------------------------------------------------------------- */
 
diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
index fe881d7bc5..86a862604a 100644
--- a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
+++ b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
@@ -13,7 +13,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-  Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lísal (ICPF, UJEP)
+  Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lisal (ICPF, UJEP)
 ------------------------------------------------------------------------- */
 
 #include "pair_dpd_ext_tstat.h"
diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp
index 8e622c170f..1d4eb8e29c 100644
--- a/src/ELECTRODE/boundary_correction.cpp
+++ b/src/ELECTRODE/boundary_correction.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "boundary_correction.h"
diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h
index 3fec90f8d2..615e1d4343 100644
--- a/src/ELECTRODE/boundary_correction.h
+++ b/src/ELECTRODE/boundary_correction.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_BOUNDARY_CORRECTION_H
diff --git a/src/ELECTRODE/electrode_kspace.h b/src/ELECTRODE/electrode_kspace.h
index f51e61a534..32492e6fb8 100644
--- a/src/ELECTRODE/electrode_kspace.h
+++ b/src/ELECTRODE/electrode_kspace.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_ELECTRODE_KSPACE_H
diff --git a/src/ELECTRODE/electrode_math.h b/src/ELECTRODE/electrode_math.h
index 4a3cb7bac4..d63ff71fa4 100644
--- a/src/ELECTRODE/electrode_math.h
+++ b/src/ELECTRODE/electrode_math.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_ELECTRODE_MATH_H
diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp
index 9c2da1d13b..234da1be6b 100644
--- a/src/ELECTRODE/electrode_matrix.cpp
+++ b/src/ELECTRODE/electrode_matrix.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "electrode_matrix.h"
diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h
index 1c64d8a4c4..fe51815d93 100644
--- a/src/ELECTRODE/electrode_matrix.h
+++ b/src/ELECTRODE/electrode_matrix.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_ELECTRODE_MATRIX_H
diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp
index 1ffd8c1317..582aad7b3c 100644
--- a/src/ELECTRODE/electrode_vector.cpp
+++ b/src/ELECTRODE/electrode_vector.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "electrode_vector.h"
diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h
index a4f274a049..0a48348ca8 100644
--- a/src/ELECTRODE/electrode_vector.h
+++ b/src/ELECTRODE/electrode_vector.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_ELECTRODE_VECTOR_H
diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp
index 80c9c94a06..d3af5db748 100644
--- a/src/ELECTRODE/ewald_electrode.cpp
+++ b/src/ELECTRODE/ewald_electrode.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "ewald_electrode.h"
diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h
index cea00fbbcf..29f3d03037 100644
--- a/src/ELECTRODE/ewald_electrode.h
+++ b/src/ELECTRODE/ewald_electrode.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef KSPACE_CLASS
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index ad3c255861..5b2dd6b028 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "fix_electrode_conp.h"
diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h
index b0b4a1fd46..ca76274c7f 100644
--- a/src/ELECTRODE/fix_electrode_conp.h
+++ b/src/ELECTRODE/fix_electrode_conp.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef FIX_CLASS
diff --git a/src/ELECTRODE/fix_electrode_conq.cpp b/src/ELECTRODE/fix_electrode_conq.cpp
index a6baa1e122..34a5c7e1c1 100644
--- a/src/ELECTRODE/fix_electrode_conq.cpp
+++ b/src/ELECTRODE/fix_electrode_conq.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "fix_electrode_conq.h"
diff --git a/src/ELECTRODE/fix_electrode_conq.h b/src/ELECTRODE/fix_electrode_conq.h
index 221ec2beff..f013fb0d29 100644
--- a/src/ELECTRODE/fix_electrode_conq.h
+++ b/src/ELECTRODE/fix_electrode_conq.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef FIX_CLASS
diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp
index 92db4b3ee0..89cf267ffb 100644
--- a/src/ELECTRODE/fix_electrode_thermo.cpp
+++ b/src/ELECTRODE/fix_electrode_thermo.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "fix_electrode_thermo.h"
diff --git a/src/ELECTRODE/fix_electrode_thermo.h b/src/ELECTRODE/fix_electrode_thermo.h
index 81a60f4715..e2bd8ec7ac 100644
--- a/src/ELECTRODE/fix_electrode_thermo.h
+++ b/src/ELECTRODE/fix_electrode_thermo.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef FIX_CLASS
diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp
index ee34def74d..8720e540ae 100644
--- a/src/ELECTRODE/pppm_electrode.cpp
+++ b/src/ELECTRODE/pppm_electrode.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "pppm_electrode.h"
diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h
index 1eda1d78b8..84a9465204 100644
--- a/src/ELECTRODE/pppm_electrode.h
+++ b/src/ELECTRODE/pppm_electrode.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef KSPACE_CLASS
diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp
index f38f22617d..12045c28a3 100644
--- a/src/ELECTRODE/slab_2d.cpp
+++ b/src/ELECTRODE/slab_2d.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "slab_2d.h"
diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h
index 544602cfab..b482b16910 100644
--- a/src/ELECTRODE/slab_2d.h
+++ b/src/ELECTRODE/slab_2d.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_SLAB_2D_H
diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp
index 27ec42a8b5..07beeccd0e 100644
--- a/src/ELECTRODE/slab_dipole.cpp
+++ b/src/ELECTRODE/slab_dipole.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "slab_dipole.h"
diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h
index baa5fb5a4b..f299940955 100644
--- a/src/ELECTRODE/slab_dipole.h
+++ b/src/ELECTRODE/slab_dipole.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_SLAB_DIPOLE_H
diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp
index 5a3e3d976a..cbe162a456 100644
--- a/src/ELECTRODE/wire_dipole.cpp
+++ b/src/ELECTRODE/wire_dipole.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "wire_dipole.h"
diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h
index 649913cd13..bf60ceb75c 100644
--- a/src/ELECTRODE/wire_dipole.h
+++ b/src/ELECTRODE/wire_dipole.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_WIRE_DIPOLE_H
diff --git a/src/KOKKOS/math_special_kokkos.cpp b/src/KOKKOS/math_special_kokkos.cpp
index 84c584a5cc..017f0e28da 100644
--- a/src/KOKKOS/math_special_kokkos.cpp
+++ b/src/KOKKOS/math_special_kokkos.cpp
@@ -18,7 +18,7 @@ using namespace LAMMPS_NS;
  *
  * Copyright:
  *   (C) 2012 Massachusetts Institute of Technology
- *   (C) 2013 Forschungszentrum Jülich GmbH
+ *   (C) 2013 Forschungszentrum Juelich GmbH
  *
  * Licence:
  *   Permission is hereby granted, free of charge, to any person obtaining
@@ -42,7 +42,7 @@ using namespace LAMMPS_NS;
  *
  * Authors:
  *   Steven G. Johnson, Massachusetts Institute of Technology, 2012, core author
- *   Joachim Wuttke, Forschungszentrum Jülich, 2013, package maintainer
+ *   Joachim Wuttke, Forschungszentrum Juelich, 2013, package maintainer
  *
  * Website:
  *   https://jugit.fz-juelich.de/mlz/libcerf
diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp
index da7660d0d0..8f83be6bda 100644
--- a/src/KOKKOS/pair_uf3_kokkos.cpp
+++ b/src/KOKKOS/pair_uf3_kokkos.cpp
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
+                        Hendrik Krass (Univ. of Constance),
                         Matthias Rupp (Luxembourg Institute of Science and Technology),
                         Richard Hennig (Univ of Florida)
 ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h
index 952e2aba25..b3a4689e9d 100644
--- a/src/KOKKOS/pair_uf3_kokkos.h
+++ b/src/KOKKOS/pair_uf3_kokkos.h
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
+                        Hendrik Krass (Univ. of Constance),
                         Matthias Rupp (Luxembourg Institute of Science and Technology),
                         Richard Hennig (Univ of Florida)
 ---------------------------------------------------------------------- */
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index 1e19363212..d4f8cd4ec4 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -13,7 +13,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Dominik Wójt (Wroclaw University of Technology)
+   Contributing author: Dominik Wojt (Wroclaw University of Technology)
      based on pair_airebo by Ase Henry (MIT)
 ------------------------------------------------------------------------- */
 
diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp
index 13caa1e984..b08d8380b3 100644
--- a/src/MEAM/meam_funcs.cpp
+++ b/src/MEAM/meam_funcs.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Sebastian Hütter (OvGU)
+   Contributing author: Sebastian Huetter (OvGU)
 ------------------------------------------------------------------------- */
 
 #include "meam.h"
diff --git a/src/MEAM/meam_impl.cpp b/src/MEAM/meam_impl.cpp
index 41248c192b..8f54141396 100644
--- a/src/MEAM/meam_impl.cpp
+++ b/src/MEAM/meam_impl.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Sebastian Hütter (OvGU)
+   Contributing author: Sebastian Huetter (OvGU)
 ------------------------------------------------------------------------- */
 
 #include "meam.h"
diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp
index 80666790e2..68b552e9c1 100644
--- a/src/MISC/fix_ipi.cpp
+++ b/src/MISC/fix_ipi.cpp
@@ -40,7 +40,7 @@ using namespace FixConst;
  * Please cite:
  * Ceriotti, M., More, J., & Manolopoulos, D. E. (2014).
  * i-PI: A Python interface for ab initio path integral molecular dynamics simulations.
- * Computer Physics Communications, 185, 1019–1026. doi:10.1016/j.cpc.2013.10.027
+ * Computer Physics Communications, 185, 1019-1026. doi:10.1016/j.cpc.2013.10.027
  * And see [https://github.com/i-pi/i-pi] to download a version of i-PI
  ******************************************************************************************/
 
diff --git a/src/ML-IAP/mliap_model_nn.cpp b/src/ML-IAP/mliap_model_nn.cpp
index 6695109f91..2273594c5b 100644
--- a/src/ML-IAP/mliap_model_nn.cpp
+++ b/src/ML-IAP/mliap_model_nn.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Pedro Antonio Santos Flórez (UNLV)
+   Contributing author: Pedro Antonio Santos Florez (UNLV)
 ------------------------------------------------------------------------- */
 
 #include "mliap_model_nn.h"
diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp
index d9833f5422..1fec4e5d75 100644
--- a/src/ML-SNAP/sna.cpp
+++ b/src/ML-SNAP/sna.cpp
@@ -1580,8 +1580,8 @@ double SNA::compute_dsfac(double r, double rcut, double sinner, double dinner)
       else if (r <= rmin0) sfac_outer = 1.0;
       else if (r > rcut) sfac_outer = 0.0;
       else {
-	double rcutfac = MY_PI / (rcut - rmin0);
-	sfac_outer = 0.5 * (cos((r - rmin0) * rcutfac) + 1.0);
+        double rcutfac = MY_PI / (rcut - rmin0);
+        sfac_outer = 0.5 * (cos((r - rmin0) * rcutfac) + 1.0);
       }
 
       // calculate sfac_inner
diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp
index 1f91f25f5b..56b99f72b0 100644
--- a/src/ML-UF3/pair_uf3.cpp
+++ b/src/ML-UF3/pair_uf3.cpp
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
+                        Hendrik Krass (Univ. of Constance),
                         Matthias Rupp (Luxembourg Institute of Science and Technology),
                         Richard Hennig (Univ of Florida)
 ---------------------------------------------------------------------- */
diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h
index 58a951c4c2..35b268e080 100644
--- a/src/ML-UF3/pair_uf3.h
+++ b/src/ML-UF3/pair_uf3.h
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
+                        Hendrik Krass (Univ. of Constance),
                         Matthias Rupp (Luxembourg Institute of Science and Technology),
                         Richard Hennig (Univ of Florida)
 ---------------------------------------------------------------------- */
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 1e4ae33ee6..532724f26a 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -844,7 +844,7 @@ void FixBondReact::init_list(int /*id*/, NeighList *ptr)
 
 /* ----------------------------------------------------------------------
   Identify all pairs of potentially reactive atoms for this time step.
-  This function is modified from LAMMPS’ fix bond/create.
+  This function is modified from LAMMPS' fix bond/create.
 ---------------------------------------------------------------------- */
 
 void FixBondReact::post_integrate()
diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp
index 3696a3ab6c..78ac34aea4 100644
--- a/src/SMTBQ/pair_smtbq.cpp
+++ b/src/SMTBQ/pair_smtbq.cpp
@@ -14,7 +14,7 @@
 
 /* ----------------------------------------------------------------------
    The SMTBQ code has been developed with the financial support of  CNRS and
-   of the Regional Council of Burgundy (Convention n¡ 2010-9201AAO037S03129)
+   of the Regional Council of Burgundy (Convention No 2010-9201AAO037S03129)
 
    Copyright (2015)
    Universite de Bourgogne : Nicolas SALLES, Olivier POLITANO
@@ -27,7 +27,7 @@
 
    Contact: Nicolas Salles <nsalles33@gmail.com>
             Olivier Politano <olivier.politano@u-bourgogne.fr>
-            Robert Tétot <robert.tetot@universite-paris-saclay.fr>
+            Robert Tetot <robert.tetot@universite-paris-saclay.fr>
 
    This program is free software; you can redistribute it and/or
    modify it under the terms of the GNU General Public License as
@@ -895,7 +895,7 @@ void PairSMTBQ::compute(int eflag, int vflag)
      3 -> Short int. Ox-Ox
      4 -> Short int. SMTB (repulsion)
      5 -> Covalent energy SMTB
-     6 -> Somme des Q(i)²
+     6 -> Sum over Q(i)**2
      ------------------------------------------------------------------------- */
 
   /* -------------- N-body forces Calcul --------------- */
@@ -2980,9 +2980,6 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
 
   ngp = igp = 0; nelt[ngp] = 0;
 
-  // On prend un oxygène
-  //   printf ("[me %d] On prend un oxygene\n",me);
-
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii] ; itype = map[type[i]];
     if (itype != 0 || flag_QEq[i] == 0) continue;
diff --git a/src/SPH/pair_sph_lj.cpp b/src/SPH/pair_sph_lj.cpp
index 4bdefca1a6..63b84c630d 100644
--- a/src/SPH/pair_sph_lj.cpp
+++ b/src/SPH/pair_sph_lj.cpp
@@ -292,7 +292,7 @@ double PairSPHLJ::init_one(int i, int j)
 /* --------------------------------------------------------------------------------------------- */
 /* Lennard-Jones EOS,
    Francis H. Ree
-   "Analytic representation of thermodynamic data for the Lennard‐Jones fluid",
+   Analytic representation of thermodynamic data for the Lennard-Jones fluid,
    Journal of Chemical Physics 73 pp. 5401-5403 (1980)
 */
 
@@ -331,7 +331,7 @@ void PairSPHLJ::LJEOS2(double rho, double e, double cv, double *p, double *c)
 
 /* ------------------------------------------------------------------------------ */
 
-/* Jirí Kolafa, Ivo Nezbeda
+/* Jiri Kolafa, Ivo Nezbeda
  * "The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state",
  *  Fluid Phase Equilibria 100 pp. 1-34 (1994) */
 /*double PairSPHLJ::LJEOS2(double rho, double e, double cv) {
diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp
index 0d7703d06f..f3fd347242 100644
--- a/src/SPIN/fix_neb_spin.cpp
+++ b/src/SPIN/fix_neb_spin.cpp
@@ -16,7 +16,7 @@
    Contributing authors: Julien Tranchida (SNL)
 
    Please cite the related publication:
-   Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015).
+   Bessarab, P. F., Uzdin, V. M., & Jonsson, H. (2015).
    Method for finding mechanism and activation energy of magnetic transitions,
    applied to skyrmion and antivortex annihilation.
    Computer Physics Communications, 196, 335-347.
diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp
index ed7ab6c329..263caac8a5 100644
--- a/src/SPIN/min_spin_cg.cpp
+++ b/src/SPIN/min_spin_cg.cpp
@@ -17,7 +17,7 @@
                          Julien Tranchida (SNL)
 
    Please cite the related publication:
-   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust
+   Ivanov, A. V., Uzdin, V. M., & Jonsson, H. (2019). Fast and Robust
    Algorithm for the Minimisation of the Energy of Spin Systems. arXiv
    preprint arXiv:1904.02669.
 ------------------------------------------------------------------------- */
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index e4f0dce8b9..8d62f8d51e 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -17,7 +17,7 @@
                          Julien Tranchida (SNL)
 
    Please cite the related publication:
-   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust
+   Ivanov, A. V., Uzdin, V. M., & Jonsson, H. (2019). Fast and Robust
    Algorithm for the Minimisation of the Energy of Spin Systems. arXiv
    preprint arXiv:1904.02669.
 ------------------------------------------------------------------------- */
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index fb8b7d8353..6d6ec1bbfd 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -16,7 +16,7 @@
    Contributing authors: Julien Tranchida (SNL)
 
    Please cite the related publication:
-   Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015).
+   Bessarab, P. F., Uzdin, V. M., & Jonsson, H. (2015).
    Method for finding mechanism and activation energy of magnetic transitions,
    applied to skyrmion and antivortex annihilation.
    Computer Physics Communications, 196, 335-347.
diff --git a/src/label_map.cpp b/src/label_map.cpp
index 174f16a7ec..c4865d5ace 100644
--- a/src/label_map.cpp
+++ b/src/label_map.cpp
@@ -33,7 +33,7 @@ static const char cite_type_label_framework[] =
     " year =    2024,\n"
     " volume =  128,\n"
     " number =  13,\n"
-    " pages =   {3282–-3297}\n"
+    " pages =   {3282--3297}\n"
     "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/math_special.cpp b/src/math_special.cpp
index 2bc0cc3deb..b0d9df70b4 100644
--- a/src/math_special.cpp
+++ b/src/math_special.cpp
@@ -209,7 +209,7 @@ double MathSpecial::factorial(const int n)
  *
  * Copyright:
  *   (C) 2012 Massachusetts Institute of Technology
- *   (C) 2013 Forschungszentrum Jülich GmbH
+ *   (C) 2013 Forschungszentrum Juelich GmbH
  *
  * Licence:
  *   Permission is hereby granted, free of charge, to any person obtaining
@@ -233,7 +233,7 @@ double MathSpecial::factorial(const int n)
  *
  * Authors:
  *   Steven G. Johnson, Massachusetts Institute of Technology, 2012, core author
- *   Joachim Wuttke, Forschungszentrum Jülich, 2013, package maintainer
+ *   Joachim Wuttke, Forschungszentrum Juelich, 2013, package maintainer
  *
  * Website:
  *   https://jugit.fz-juelich.de/mlz/libcerf
diff --git a/src/min_fire.cpp b/src/min_fire.cpp
index b227c1cc3a..3f5976a9fa 100644
--- a/src/min_fire.cpp
+++ b/src/min_fire.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Julien Guénolé, CNRS and
+   Contributing authors: Julien Guenole, CNRS and
                          Erik Bitzek, FAU Erlangen-Nuernberg
 
                          Support for ABC-FIRE:

From ddaba91d12db87089dce69089c80ebc95b3e716c Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Wed, 25 Sep 2024 21:02:40 -0600
Subject: [PATCH 121/336] Typo

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

diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 874d9a913f..65cc356739 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -217,7 +217,7 @@ void FixPour::init()
     error->all(FLERR, "Fix gravity for fix pour must be constant");
 
   // Perform one time initialization operations
-  // outside of constructor in case fix definition precedes timestep defintion/atom creation
+  // outside of constructor in case fix definition precedes timestep definition/atom creation
 
   if (!initialize_flag) {
     initialize_flag = 1;

From 15e513958e619d4d4c451f2630705f71e19a5052 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 26 Sep 2024 11:08:59 -0400
Subject: [PATCH 122/336] clarification of min/max keywords in fix gcmc

---
 doc/src/fix_gcmc.rst | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst
index e6037af586..beb36fbafd 100644
--- a/doc/src/fix_gcmc.rst
+++ b/doc/src/fix_gcmc.rst
@@ -50,8 +50,8 @@ Syntax
        *intra_energy* value = intramolecular energy (energy units)
        *tfac_insert* value = scale up/down temperature of inserted atoms (unitless)
        *overlap_cutoff* value = maximum pair distance for overlap rejection (distance units)
-       *max* value = Maximum number of molecules allowed in the system
-       *min* value = Minimum number of molecules allowed in the system
+       *max* value = Maximum number of atoms allowed in the fix group (and region)
+       *min* value = Minimum number of atoms allowed in the fix group (and region)
 
 Examples
 """"""""
@@ -380,10 +380,11 @@ an infinite positive energy to all new configurations that place any
 pair of atoms closer than the specified overlap cutoff distance.
 
 The *max* and *min* keywords allow for the restriction of the number of
-atoms in the simulation. They automatically reject all insertion or
-deletion moves that would take the system beyond the set boundaries.
-Should the system already be beyond the boundary, only moves that bring
-the system closer to the bounds may be accepted.
+atoms in the fix group (and region in case the *region* keyword is
+used).  They automatically reject all insertion or deletion moves that
+would take the system beyond the set boundaries.  Should the system
+already be beyond the boundary, only moves that bring the system closer
+to the bounds may be accepted.
 
 The *group* keyword adds all inserted atoms to the :doc:`group <group>`
 of the group-ID value. The *grouptype* keyword adds all inserted atoms

From 5ee63d7afef0e872ed3cf6245f6d2ad495f33208 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Thu, 26 Sep 2024 13:06:32 -0600
Subject: [PATCH 123/336] documenting fix nonaffine/disp's incompatability with
 rerun

---
 doc/src/fix_nonaffine_displacement.rst | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)

diff --git a/doc/src/fix_nonaffine_displacement.rst b/doc/src/fix_nonaffine_displacement.rst
index fd9830cc48..5fdd3ae772 100644
--- a/doc/src/fix_nonaffine_displacement.rst
+++ b/doc/src/fix_nonaffine_displacement.rst
@@ -102,7 +102,6 @@ zeroed. The *update* reference style implies the reference state will be updated
 *nstep* timesteps. The *offset* reference will update the reference state *nstep*
 timesteps before a multiple of *nevery* timesteps.
 
-
 ----------
 
 Restart, fix_modify, output, run start/stop, minimize info
@@ -129,6 +128,12 @@ This compute is part of the EXTRA-FIX package.  It is only enabled if
 LAMMPS was built with that package.  See the
 :doc:`Build package <Build_package>` page for more info.
 
+As this fix depends on a run including specific reference timesteps, it
+currently does not update peratom values if used in conjunction with the
+:doc:`rerun command <rerun>` since it cannot ensure the necessary reference
+timesteps are included.
+
+
 Related commands
 """"""""""""""""
 

From 4436197081e7812de45edeee657f72a4ea3a9a8e Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Thu, 26 Sep 2024 16:14:57 -0600
Subject: [PATCH 124/336] PAdding possible note to fix pour doc

---
 doc/src/fix_pour.rst | 15 +++++++++++++++
 1 file changed, 15 insertions(+)

diff --git a/doc/src/fix_pour.rst b/doc/src/fix_pour.rst
index 3b4bb5c723..771362056c 100644
--- a/doc/src/fix_pour.rst
+++ b/doc/src/fix_pour.rst
@@ -155,6 +155,21 @@ many timesteps until the desired # of particles has been inserted.
    the :doc:`compute_modify dynamic/dof yes <compute_modify>` command
    for the temperature compute you are using.
 
+.. note::
+
+  The exact insertion procedure depends on many factors (e.g. the range of
+  diameters inserted or whether molecules are being inserted). However, in
+  the simplest scenario of monodisperse atoms, the procedure works as
+  follows. First, the number of timesteps between two insertion events is
+  calculated as the time for a particle to fall through the insertion region,
+  accounting for gravity and any region motion. Next, the target number of
+  particles inserted per event (assuming no failed insertions due to overlaps)
+  is calculated as the product of the volume fraction and the volume of the
+  insertion region divided by the volume of a particle (or area in 2D).
+  Events are repeated until all N particles have been inserted, where
+  the final event is likely interrupted upon reaching N. Estimates of this
+  process are printed to the log/screen at the start of a run.
+
 ----------
 
 All other keywords are optional with defaults as shown below.

From 94f5f3cfa5103df235fae57583a58d82a97bd8ce Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 26 Sep 2024 15:25:32 -0700
Subject: [PATCH 125/336] Fix compile issue with HIP

---
 src/KOKKOS/fix_wall_lj93_kokkos.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 1a2bfb74d5..1bcf61b58c 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -132,7 +132,6 @@ void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
 ------------------------------------------------------------------------- */
 
 template <class DeviceType>
-KOKKOS_INLINE_FUNCTION
 void FixWallLJ93Kokkos<DeviceType>::wall_particle(int m_in, int which, double coord_in)
 {
   m = m_in;

From 13591dbdb02680a439ac0b14e7ca265837b04e9a Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Thu, 26 Sep 2024 20:02:47 -0600
Subject: [PATCH 126/336] Changing pour insertion note box

---
 doc/src/fix_pour.rst | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/doc/src/fix_pour.rst b/doc/src/fix_pour.rst
index 771362056c..7986929745 100644
--- a/doc/src/fix_pour.rst
+++ b/doc/src/fix_pour.rst
@@ -155,7 +155,8 @@ many timesteps until the desired # of particles has been inserted.
    the :doc:`compute_modify dynamic/dof yes <compute_modify>` command
    for the temperature compute you are using.
 
-.. note::
+.. admonition:: Implementation Notes
+  :class: Hint
 
   The exact insertion procedure depends on many factors (e.g. the range of
   diameters inserted or whether molecules are being inserted). However, in

From 10e5f4270f217af7211c65ec234fb3692c0177d1 Mon Sep 17 00:00:00 2001
From: Joel Clemmer <63308469+jtclemm@users.noreply.github.com>
Date: Thu, 26 Sep 2024 20:36:17 -0600
Subject: [PATCH 127/336] Swapping srcmp to utils method

Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
---
 src/GRANULAR/fix_wall_gran.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index 3ee5ed814c..3336a8a4d7 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -166,7 +166,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
     idregion = utils::strdup(arg[iarg+1]);
     iarg += 2;
     // This option is only compatible with fix wall/gran/region
-    if (strcmp(style, "wall/gran/region") != 0)
+    if (!utils::strmatch(style, "^wall/gran/region"))
       error->all(FLERR, "Region option only compatible with fix wall/gran/region");
   } else wallstyle = NOSTYLE;
 

From 7ccb7876f61ff843ef8a480ffc2214e8520d47dd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 Sep 2024 12:40:39 -0400
Subject: [PATCH 128/336] initialize *all* allocated iterms, even if we don't
 use them.

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

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 8807de18ad..1348f1248e 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -82,7 +82,7 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
 
   memory->create(type_list, atom->ntypes, "atom/swap:type_list");
   memory->create(mu, atom->ntypes + 1, "atom/swap:mu");
-  for (int i = 1; i <= atom->ntypes; i++) mu[i] = 0.0;
+  for (int i = 0; i <= atom->ntypes; i++) mu[i] = 0.0;
 
   // read options from end of input line
 

From 0445936ac4061813cc86c294aa13e7e234208351 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 27 Sep 2024 11:26:36 -0600
Subject: [PATCH 129/336] Added one-line change to make meam/ms correct for L12
 lattice

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

diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp
index ce756051e4..53dfc43276 100644
--- a/src/MEAM/meam_setup_done.cpp
+++ b/src/MEAM/meam_setup_done.cpp
@@ -829,7 +829,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
     case L12:
       *rho01 = 8 * rhoa01 + 4 * rhoa02;
       *rho02 = 12 * rhoa01;
-      if (ialloy ==1){
+      if (ialloy == 1) {
         *rho21 = 8. / 3. * MathSpecial::square(rhoa21 * t2_meam[a] - rhoa22 * t2_meam[b]);
         denom = 8 * rhoa01 * MathSpecial::square(t2_meam[a]) + 4 * rhoa02 * MathSpecial::square(t2_meam[b]);
         if (denom > 0.)
@@ -837,6 +837,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
       } else
         *rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
       if (msmeamflag) {
+	*rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
         *rho2m1 = 8. / 3. * (rhoa2m1 - rhoa2m2) * (rhoa2m1 - rhoa2m2);
       }
       break;

From 51d104975a8e213d8a3b85086653f964b6c7e3ee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 Sep 2024 13:59:18 -0400
Subject: [PATCH 130/336] whitespace

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

diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp
index 53dfc43276..7527d5806b 100644
--- a/src/MEAM/meam_setup_done.cpp
+++ b/src/MEAM/meam_setup_done.cpp
@@ -837,7 +837,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
       } else
         *rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
       if (msmeamflag) {
-	*rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
+        *rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
         *rho2m1 = 8. / 3. * (rhoa2m1 - rhoa2m2) * (rhoa2m1 - rhoa2m2);
       }
       break;

From 7276d5301b60842fb20b0e27d063db0e1e838d44 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 Sep 2024 14:18:18 -0400
Subject: [PATCH 131/336] update unit test for change in MS-MEAM

---
 .../tests/atomic-pair-meam_ms.yaml            | 140 +++++++++---------
 1 file changed, 70 insertions(+), 70 deletions(-)

diff --git a/unittest/force-styles/tests/atomic-pair-meam_ms.yaml b/unittest/force-styles/tests/atomic-pair-meam_ms.yaml
index d8dcd7b1eb..12c9f491aa 100644
--- a/unittest/force-styles/tests/atomic-pair-meam_ms.yaml
+++ b/unittest/force-styles/tests/atomic-pair-meam_ms.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 7 Feb 2024
+lammps_version: 29 Aug 2024
 tags: slow
-date_generated: Wed Feb 28 17:07:42 2024
+date_generated: Fri Sep 27 14:17:24 2024
 epsilon: 2.5e-11
 skip_tests:
 prerequisites: ! |
@@ -17,78 +17,78 @@ pair_coeff: ! |
 extract: ! |
   scale 2
 natoms: 32
-init_vdwl: 785.6030480758675
+init_vdwl: 785.8717242418628
 init_coul: 0
 init_stress: ! |2-
-   3.3484562777721521e+03  3.6420237714822438e+03  3.6353392995221716e+03 -3.1708756217128752e+02 -7.7972133915567312e+01 -1.9763732315997078e+02
+   3.3495532442374852e+03  3.6432232807542064e+03  3.6365677037507535e+03 -3.1719725584382360e+02 -7.8010203158766885e+01 -1.9773004470467086e+02
 init_forces: ! |2
-    1  1.2671882952049245e+01 -1.3853231851077510e+00  4.5439363666101173e+01
-    2 -3.8831765890428208e+01 -1.5598031052421931e+02 -1.8130309648194238e+00
-    3 -6.1494363653409785e+01  2.6941705868913857e+02 -9.6911726427029521e+01
-    4  3.1464910628044116e+01  4.0207585968399570e+01  1.2103864047414767e+01
-    5  1.4903052489944621e+01 -3.4527783082194034e+01  6.6654211762662953e+01
-    6  5.5548661222686047e+00 -3.9623462470037410e+01 -2.8613497963820279e+01
-    7  8.0397023763303324e+00 -1.0757727989654303e+01 -4.3166301457121655e+01
-    8 -4.7852982145265067e+01 -4.5739689932561944e-02  1.1843318640063390e+02
-    9  9.3964008212392528e+01 -7.2172885595082938e+00  2.5433781685526100e+01
-   10  1.5271997609830436e+01 -5.8803169091726673e+01 -6.7108575386479288e+01
-   11 -2.5045971665663821e+01  1.1625946130045016e+02 -2.3085965300813825e+01
-   12  6.2629055188396414e+01  2.0611095490210126e+01 -2.8436306261149859e+01
-   13 -5.9236259945824884e+01  3.0240277910808498e+01 -1.9273929877935466e+01
-   14  6.8663923609350405e+01 -7.7397309055975725e+01  3.3069829655105920e+01
-   15 -4.9647288254699909e+01 -4.9489231564386692e+01  8.4478943742851953e+01
-   16 -1.2170657087644635e+01 -3.2040178726180827e+01  1.4894301261010035e+01
-   17  8.8923416811864868e+00  6.2137744083574610e+01 -4.0135012964265592e+01
-   18 -4.1397401572483183e+01  2.5783976616022077e+01 -4.0437450156810772e+00
-   19 -7.9531558557888033e+01  9.6620429213911947e+01  6.0896893032878161e+01
-   20  8.1086619135335383e+01  7.0912440236148569e+01 -7.1683775489576050e+01
-   21  1.0782008087175012e+02 -1.5990396045249986e+02 -2.5346325379258598e+01
-   22 -2.2473039860970294e+00  5.2408111378634587e+01  4.9048274485706003e+00
-   23 -2.7403676909994125e+01  8.1791101929225192e+01  4.6914817444621839e+01
-   24 -3.0326733771468501e+01  6.5019994519315844e+01 -2.8273999335586893e+01
-   25 -5.1399449796211421e+01 -3.1235356363355280e+01 -5.1117557575884405e+00
-   26  3.9830854256806596e+01 -5.5977510234235112e+01 -1.0703040355620866e+01
-   27  8.2947330460814442e+01  6.2103713508335836e+01  5.0160761445057645e+01
-   28 -7.8724584730369727e+01 -3.9670230601217270e+01 -2.7333809658021124e+00
-   29  6.8825650256056235e+01 -6.1113096673842620e+01 -1.5031235234703393e+01
-   30 -2.4157792055811530e+01 -1.9333002107500442e+02 -2.6525581060126832e+01
-   31  7.7150429127214139e+01 -6.9426709034866391e+01 -5.5252913067136127e+01
-   32 -1.5024891495451018e+02  8.4411417529769210e+01  2.9865316672080176e+01
-run_vdwl: 682.3135170292994
+    1  1.2678031763768246e+01 -1.3854742508554718e+00  4.5454792887005731e+01
+    2 -3.8844981281875995e+01 -1.5603552819975877e+02 -1.8118923154738256e+00
+    3 -6.1521100806352393e+01  2.6952064016220777e+02 -9.6945673391405251e+01
+    4  3.1474918811637131e+01  4.0221864481237098e+01  1.2106991684033252e+01
+    5  1.4909314739281982e+01 -3.4536196834067184e+01  6.6680113316670372e+01
+    6  5.5607589249640776e+00 -3.9634976929591176e+01 -2.8624069008648654e+01
+    7  8.0414671017475250e+00 -1.0757410086264327e+01 -4.3180176341738033e+01
+    8 -4.7873817108912888e+01 -4.7420260529060343e-02  1.1847882375259158e+02
+    9  9.3996311097334058e+01 -7.2230333911033835e+00  2.5439738584791549e+01
+   10  1.5276599260379086e+01 -5.8829432213236764e+01 -6.7137053986625617e+01
+   11 -2.5054152079132052e+01  1.1629384609515466e+02 -2.3089487061908105e+01
+   12  6.2647097499564396e+01  2.0615344433669222e+01 -2.8446593251382438e+01
+   13 -5.9256263857726850e+01  3.0249354974368117e+01 -1.9285948232134174e+01
+   14  6.8692971659580280e+01 -7.7423992900729019e+01  3.3088032924225352e+01
+   15 -4.9664996131324450e+01 -4.9505326080123282e+01  8.4506814079408798e+01
+   16 -1.2171749225905778e+01 -3.2053078930294205e+01  1.4901314161249992e+01
+   17  8.9019136643456704e+00  6.2170468054303171e+01 -4.0153594811039476e+01
+   18 -4.1412343566976787e+01  2.5794429840154532e+01 -4.0452395104665770e+00
+   19 -7.9564629952098812e+01  9.6651354759152042e+01  6.0917538476309034e+01
+   20  8.1113225492719948e+01  7.0936914728750452e+01 -7.1709964771002802e+01
+   21  1.0786611258149451e+02 -1.5995593790998802e+02 -2.5357133081597116e+01
+   22 -2.2483895934790117e+00  5.2422862488362668e+01  4.9054605585862063e+00
+   23 -2.7411037080061696e+01  8.1824682560423952e+01  4.6924090717621404e+01
+   24 -3.0337790467628789e+01  6.5042256803587094e+01 -2.8281618777457169e+01
+   25 -5.1415393535843094e+01 -3.1244066397305112e+01 -5.1143010322252600e+00
+   26  3.9844215835017884e+01 -5.6005352146508933e+01 -1.0697304736074248e+01
+   27  8.2979029329921474e+01  6.2118434060881889e+01  5.0173878089540807e+01
+   28 -7.8756083263727049e+01 -3.9682964173922336e+01 -2.7297307297757669e+00
+   29  6.8847386805449901e+01 -6.1132449248608829e+01 -1.5035416587044770e+01
+   30 -2.4167347842918304e+01 -1.9339953044247520e+02 -2.6538712090889941e+01
+   31  7.7180780195802967e+01 -6.9452945194801330e+01 -5.5269947455868873e+01
+   32 -1.5031005896904509e+02  8.4442662147909857e+01  2.9876267940724031e+01
+run_vdwl: 682.5163056385919
 run_coul: 0
 run_stress: ! |2-
-   3.2220423802202231e+03  3.3749844973876429e+03  3.3217643573058244e+03 -2.8493376779188281e+02 -5.1850956493150733e+00 -3.1548413267512802e+02
+   3.2230508407097536e+03  3.3760038825364995e+03  3.3227514025504679e+03 -2.8503754654683991e+02 -5.2173119201137954e+00 -3.1564189857665059e+02
 run_forces: ! |2
-    1 -1.2080548564836072e+01 -2.5477429439416710e+01  1.3806658731417755e+01
-    2 -3.7225520761818601e+01 -1.5818788485602025e+02  3.6451090218322113e+00
-    3 -3.2025464407673795e+01  2.5325620480420051e+02 -6.1031861941385266e+01
-    4  2.8988993769053742e+01  4.8033753615324457e+01  4.5694168356438283e+00
-    5 -1.2111374313827447e+01 -2.6961881177725004e+01  4.9632634513889542e+01
-    6  1.1311954816991424e+01 -5.0058087854226159e+01 -2.3204914001781273e+01
-    7  2.1516323786702536e+01 -5.0655040143290933e+00 -3.8825663342733620e+01
-    8 -5.6894831060887554e+01  1.3949056084318798e+01  1.1660108213204735e+02
-    9  7.2998009821741320e+01  4.8416842517465923e+00  2.3999831954683799e+01
-   10  1.7317912093622368e+01 -3.0947927635823405e+01 -1.2110169744224052e+01
-   11 -1.1067246227356863e+01  9.1960655066099605e+01 -2.2189177432965508e+01
-   12  4.1022329509360503e+01  1.2454231845197597e+01 -2.6395875385015671e+01
-   13 -5.2111607038923381e+01  3.3882585667855231e+01 -1.8629522935187623e+01
-   14  8.4036225281616041e+01 -9.3803437140562750e+01  1.6331247969198998e+01
-   15 -4.2720657484421395e+01 -4.3226247350447558e+01  7.1228336312410107e+01
-   16 -1.5337511847731712e+01 -3.3391288191194008e+01  2.4548585347623519e+01
-   17 -1.1747625966656585e+00  4.5776133215622977e+01 -3.9163692487889747e+01
-   18 -1.9491081233389249e+01  8.1566249764824512e+00 -7.8409414667475472e+00
-   19 -6.3157066638040050e+01  1.1562375461943864e+02  2.4100335394819872e+01
-   20  8.5633177613771736e+01  8.3249649056120163e+01 -6.5949837133210536e+01
-   21  7.2627995354135379e+01 -1.0905523323056843e+02 -9.7050849900191878e+00
-   22 -6.9254927960387569e+00  5.3565487765173124e+01  3.5264724633499451e+00
-   23 -2.6913648610060896e+01  5.7376365847813567e+01  2.7795031305112104e+01
-   24 -4.2988718884544781e+01  5.0965555337988739e+01 -4.0879720794423847e+01
-   25 -4.1545681275179334e+01 -2.6070548274497312e+01  4.6030493990981363e+00
-   26  4.7343706717511481e+01 -5.2491830895913587e+01 -7.5334343348923181e+00
-   27  7.1967929368447670e+01  6.4565679128450881e+01  4.3787238332434981e+01
-   28 -8.4353146891369605e+01 -3.5766877650630498e+01 -1.8194167121606220e+01
-   29  6.8890904369057438e+01 -6.3904080920499425e+01 -1.5203579536664831e+01
-   30 -1.0556200802502623e+01 -1.7613156919674918e+02  7.5443620074181723e+00
-   31  5.4944350533734486e+01 -4.1411243100978645e+01 -4.7232700660537759e+01
-   32 -1.0991925160047839e+02  3.4293649647748623e+01  1.8370951588304823e+01
+    1 -1.2090173295580399e+01 -2.5487883945517630e+01  1.3808838454744908e+01
+    2 -3.7237910628063261e+01 -1.5824464170923355e+02  3.6503404792558127e+00
+    3 -3.2043035190157688e+01  2.5334019834530716e+02 -6.1034051445150155e+01
+    4  2.8998234751624985e+01  4.8055299345669440e+01  4.5656027808244133e+00
+    5 -1.2112869933423042e+01 -2.6974221683197079e+01  4.9628143533381760e+01
+    6  1.1320499764680376e+01 -5.0075627603859388e+01 -2.3210788856798693e+01
+    7  2.1525286596972293e+01 -5.0612198361667318e+00 -3.8835531029268516e+01
+    8 -5.6920318481334483e+01  1.3956984193319112e+01  1.1664367763180698e+02
+    9  7.3014299955127811e+01  4.8453448145331830e+00  2.4005633336000450e+01
+   10  1.7334247568589937e+01 -3.0951264895930947e+01 -1.2098494158427552e+01
+   11 -1.1068236390689501e+01  9.1978964379138006e+01 -2.2192310200658977e+01
+   12  4.1024777584281992e+01  1.2450909775738268e+01 -2.6406356553381471e+01
+   13 -5.2125188945456109e+01  3.3894870845912308e+01 -1.8641032580242040e+01
+   14  8.4073387111870915e+01 -9.3839905507037258e+01  1.6333318901064604e+01
+   15 -4.2733775860448283e+01 -4.3238316015855247e+01  7.1246856036892538e+01
+   16 -1.5340501821929074e+01 -3.3400662017224057e+01  2.4562380519255392e+01
+   17 -1.1715139816660738e+00  4.5788292882495313e+01 -3.9174666280409781e+01
+   18 -1.9491459474534334e+01  8.1545423197633173e+00 -7.8445502241667988e+00
+   19 -6.3181153697293830e+01  1.1567329898860092e+02  2.4099836723818225e+01
+   20  8.5663613243830795e+01  8.3281929350100455e+01 -6.5972056492100549e+01
+   21  7.2638295944390450e+01 -1.0906810299911923e+02 -9.7045146810280265e+00
+   22 -6.9298621647527145e+00  5.3582152832265017e+01  3.5256360655260721e+00
+   23 -2.6920557734805946e+01  5.7391375795608639e+01  2.7792756121832976e+01
+   24 -4.3008239583617986e+01  5.0977860095270927e+01 -4.0896731412242126e+01
+   25 -4.1555323363040571e+01 -2.6076701895225362e+01  4.6068938613354327e+00
+   26  4.7357611379697481e+01 -5.2514920519809515e+01 -7.5300304334859138e+00
+   27  7.1991802256166125e+01  6.4584586687828136e+01  4.3795127790491549e+01
+   28 -8.4388730240114583e+01 -3.5773741223229699e+01 -1.8202647600037025e+01
+   29  6.8913997789826411e+01 -6.3928093090711798e+01 -1.5208106689199704e+01
+   30 -1.0554586739550208e+01 -1.7619073621537578e+02  7.5539030147881272e+00
+   31  5.4956113366880004e+01 -4.1415704831825025e+01 -4.7244672552358615e+01
+   32 -1.0993872978748152e+02  3.4285133337768080e+01  1.8377595937936768e+01
 ...

From 65cacc7ef4b17b6ca7143af0a5de44cd63cf7ba7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 Sep 2024 14:29:05 -0400
Subject: [PATCH 132/336] recreate log files for MS-MEAM due to changes to the
 code.

---
 ...smeam.g++.1 => log.27Sep2024.msmeam.g++.1} | 24 +++++++++----------
 ...smeam.g++.4 => log.27Sep2024.msmeam.g++.4} | 24 +++++++++----------
 2 files changed, 24 insertions(+), 24 deletions(-)
 rename examples/meam/msmeam/{log.1Mar2024.msmeam.g++.1 => log.27Sep2024.msmeam.g++.1} (79%)
 rename examples/meam/msmeam/{log.1Mar2024.msmeam.g++.4 => log.27Sep2024.msmeam.g++.4} (79%)

diff --git a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.1 b/examples/meam/msmeam/log.27Sep2024.msmeam.g++.1
similarity index 79%
rename from examples/meam/msmeam/log.1Mar2024.msmeam.g++.1
rename to examples/meam/msmeam/log.27Sep2024.msmeam.g++.1
index 70fbbdd89c..2fcb9f559d 100644
--- a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.1
+++ b/examples/meam/msmeam/log.27Sep2024.msmeam.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-182-g93942f2013-modified)
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-372-g51d104975a)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Test of MEAM potential for HGa
@@ -67,7 +67,7 @@ Created 1 atoms
 variable        teng equal "c_eatoms"
 compute pot_energy all pe/atom
 compute stress all stress/atom NULL
-# dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
+dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
 run     1
 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
 Neighbor list info ...
@@ -89,22 +89,22 @@ Neighbor list info ...
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 8.587 | 8.587 | 8.587 Mbytes
    Step          Temp          TotEng         Press           Pxx            Pyy            Pzz            Pxy            Pxz            Pyz             Lx             Ly             Lz           Volume        c_eatoms   
-         0   0              15.433079      491354.7       838670.96      635393.15      0              80195.797      0              0              8              8              8              512            15.433079    
-         1   0              15.433079      491354.7       838670.96      635393.15      0              80195.797      0              0              8              8              8              512            15.433079    
-Loop time of 4.4446e-05 on 1 procs for 1 steps with 3 atoms
+         0   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
+         1   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
+Loop time of 0.000144827 on 1 procs for 1 steps with 3 atoms
 
-Performance: 1943.932 ns/day, 0.012 hours/ns, 22499.213 timesteps/s, 67.498 katom-step/s
-31.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 596.574 ns/day, 0.040 hours/ns, 6904.790 timesteps/s, 20.714 katom-step/s
+21.4% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.9908e-05 | 2.9908e-05 | 2.9908e-05 |   0.0 | 67.29
+Pair    | 9.2136e-05 | 9.2136e-05 | 9.2136e-05 |   0.0 | 63.62
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.033e-06  | 1.033e-06  | 1.033e-06  |   0.0 |  2.32
-Output  | 9.347e-06  | 9.347e-06  | 9.347e-06  |   0.0 | 21.03
-Modify  | 2.02e-07   | 2.02e-07   | 2.02e-07   |   0.0 |  0.45
-Other   |            | 3.956e-06  |            |       |  8.90
+Comm    | 4.389e-06  | 4.389e-06  | 4.389e-06  |   0.0 |  3.03
+Output  | 3.9556e-05 | 3.9556e-05 | 3.9556e-05 |   0.0 | 27.31
+Modify  | 9.92e-07   | 9.92e-07   | 9.92e-07   |   0.0 |  0.68
+Other   |            | 7.754e-06  |            |       |  5.35
 
 Nlocal:              3 ave           3 max           3 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.4 b/examples/meam/msmeam/log.27Sep2024.msmeam.g++.4
similarity index 79%
rename from examples/meam/msmeam/log.1Mar2024.msmeam.g++.4
rename to examples/meam/msmeam/log.27Sep2024.msmeam.g++.4
index 6951a64945..120e3fa070 100644
--- a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.4
+++ b/examples/meam/msmeam/log.27Sep2024.msmeam.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-182-g93942f2013-modified)
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-372-g51d104975a)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Test of MEAM potential for HGa
@@ -67,7 +67,7 @@ Created 1 atoms
 variable        teng equal "c_eatoms"
 compute pot_energy all pe/atom
 compute stress all stress/atom NULL
-# dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
+dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
 run     1
 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
 Neighbor list info ...
@@ -89,22 +89,22 @@ Neighbor list info ...
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 7.965 | 8.123 | 8.594 Mbytes
    Step          Temp          TotEng         Press           Pxx            Pyy            Pzz            Pxy            Pxz            Pyz             Lx             Ly             Lz           Volume        c_eatoms   
-         0   0              15.433079      491354.7       838670.96      635393.15      0              80195.797      0              0              8              8              8              512            15.433079    
-         1   0              15.433079      491354.7       838670.96      635393.15      0              80195.797      0              0              8              8              8              512            15.433079    
-Loop time of 8.70645e-05 on 4 procs for 1 steps with 3 atoms
+         0   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
+         1   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
+Loop time of 0.000328503 on 4 procs for 1 steps with 3 atoms
 
-Performance: 992.368 ns/day, 0.024 hours/ns, 11485.738 timesteps/s, 34.457 katom-step/s
-29.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 263.011 ns/day, 0.091 hours/ns, 3044.110 timesteps/s, 9.132 katom-step/s
+75.3% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.3957e-05 | 4.67e-05   | 5.1056e-05 |   0.0 | 53.64
+Pair    | 0.0001419  | 0.0001471  | 0.00015891 |   0.0 | 44.78
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.105e-05  | 1.3822e-05 | 1.7033e-05 |   0.0 | 15.88
-Output  | 1.5765e-05 | 1.9045e-05 | 2.5216e-05 |   0.0 | 21.87
-Modify  | 2.58e-07   | 3.465e-07  | 3.81e-07   |   0.0 |  0.40
-Other   |            | 7.151e-06  |            |       |  8.21
+Comm    | 2.2092e-05 | 2.8424e-05 | 3.667e-05  |   0.0 |  8.65
+Output  | 8.6275e-05 | 0.00010558 | 0.0001422  |   0.0 | 32.14
+Modify  | 1.093e-06  | 2.4148e-06 | 5.651e-06  |   0.0 |  0.74
+Other   |            | 4.498e-05  |            |       | 13.69
 
 Nlocal:           0.75 ave           3 max           0 min
 Histogram: 3 0 0 0 0 0 0 0 0 1

From c0d7b9975ec74e777002dabbff42053c89371f8a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 Sep 2024 14:38:28 -0400
Subject: [PATCH 133/336] avoid using std::shared_ptr. use new/delete for MPI
 rank 0 instead

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

diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index 8f5b415cd2..9c0ba2bee9 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -547,9 +547,9 @@ void PairMEAM::read_user_meam_file(const std::string &userfile)
 
   // open user param file on proc 0
 
-  std::shared_ptr<PotentialFileReader> reader;
+  PotentialFileReader *reader = nullptr;
 
-  if (comm->me == 0) reader = std::make_shared<PotentialFileReader>(lmp, userfile, "MEAM");
+  if (comm->me == 0) reader = new PotentialFileReader(lmp, userfile, "MEAM");
 
   // read settings
   // pass them one at a time to MEAM package
@@ -623,6 +623,7 @@ void PairMEAM::read_user_meam_file(const std::string &userfile)
                  keyword, descr[errorflag]);
     }
   }
+  if (comm->me == 0) delete reader;
 }
 
 /* ---------------------------------------------------------------------- */

From 8b899d60fe1f382c69aa1c763d4496f801fd6820 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Fri, 27 Sep 2024 15:32:54 -0600
Subject: [PATCH 134/336] Clarifying scoping for iterators in compute
 rheo/kernel

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

diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp
index 453f2b9028..31b1f65fc2 100644
--- a/src/RHEO/compute_rheo_kernel.cpp
+++ b/src/RHEO/compute_rheo_kernel.cpp
@@ -740,9 +740,9 @@ void ComputeRHEOKernel::compute_peratom()
       dpotri_(&uplo, &Mdim, M, &Mdim, &lapack_error);
 
       // make result matrix symmetric
-      for (int i = 0; i < Mdim; ++i) {
-        for (int j = i+1; j < Mdim; ++j) {
-          M[i * Mdim + j] = M[j * Mdim + i];
+      for (a = 0; a < Mdim; a++) {
+        for (b = a + 1; b < Mdim; b++) {
+          M[a * Mdim + b] = M[b * Mdim + a];
         }
       }
 

From 98834a3e278ab5fb23890e2a5c4fcba84b437aa3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 27 Sep 2024 19:55:02 -0400
Subject: [PATCH 135/336] fix cut-n-paste error

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

diff --git a/src/RHEO/fix_rheo_oxidation.cpp b/src/RHEO/fix_rheo_oxidation.cpp
index 604186ac1b..ab21307323 100644
--- a/src/RHEO/fix_rheo_oxidation.cpp
+++ b/src/RHEO/fix_rheo_oxidation.cpp
@@ -55,7 +55,7 @@ static const char cite_rheo_oxide[] =
 FixRHEOOxidation::FixRHEOOxidation(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), compute_surface(nullptr), fix_rheo(nullptr)
 {
-  if (narg != 6) error->all(FLERR, "Illegal fix command");
+  if (narg != 6) error->all(FLERR, "Illegal fix rheo/oxidation command");
 
   force_reneighbor = 1;
   next_reneighbor = -1;
@@ -69,7 +69,7 @@ FixRHEOOxidation::FixRHEOOxidation(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR, "Illegal value {} for bond type in fix rheo/oxidation", btype);
 
   rsurf = utils::numeric(FLERR, arg[5], false, lmp);
-  if (rsurf <= 0.0) error->all(FLERR, "Illegal surface distance {} in fix rheo/oxidation", cut);
+  if (rsurf <= 0.0) error->all(FLERR, "Illegal surface distance {} in fix rheo/oxidation", rsurf);
 
   cutsq = cut * cut;
 

From c1040ad9bbcf331226bd89e9babfc24afcca231a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 Sep 2024 13:13:43 -0400
Subject: [PATCH 136/336] try printing GitHub job summary style 1

---
 tools/regression-tests/run_tests.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 63fa8c59c1..e99a9050ab 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -1519,6 +1519,10 @@ if __name__ == "__main__":
     msg += f"  - Skipped  : {skipped_tests}\n"
     msg += f"  - Failed   : {error_tests}\n"
     msg += f"  - Completed: {completed_tests}\n"
+
+    # print notice to GitHub
+    print(f"::notice:: Skipped: {skipped_tests}  Failed: {error_tests}  Completed: {completed_tests}")
+
     if memleak_tests < completed_tests and 'valgrind' in config['mpiexec']:
         msg += f"    - memory leak detected  : {memleak_tests}\n"
     if passed_tests <= completed_tests:

From c16759ffc329fe56c50399e032973fb8933a02bb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 Sep 2024 13:24:41 -0400
Subject: [PATCH 137/336] try printing GitHub job summary style 2

---
 tools/regression-tests/run_tests.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index e99a9050ab..a93c04d239 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -1521,7 +1521,8 @@ if __name__ == "__main__":
     msg += f"  - Completed: {completed_tests}\n"
 
     # print notice to GitHub
-    print(f"::notice:: Skipped: {skipped_tests}  Failed: {error_tests}  Completed: {completed_tests}")
+    with open(os.environ.get('GITHUB_STEP_SUMMARY'), 'w') as f:
+      print(f, f"Skipped: {skipped_tests}  Failed: {error_tests}  Completed: {completed_tests}")
 
     if memleak_tests < completed_tests and 'valgrind' in config['mpiexec']:
         msg += f"    - memory leak detected  : {memleak_tests}\n"

From 2f53ea37e59385b14a50c92398f2c23890f7f684 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 Sep 2024 13:31:56 -0400
Subject: [PATCH 138/336] try printing GitHub job summary style 3

---
 tools/regression-tests/run_tests.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index a93c04d239..1faa45d94c 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -1522,7 +1522,7 @@ if __name__ == "__main__":
 
     # print notice to GitHub
     with open(os.environ.get('GITHUB_STEP_SUMMARY'), 'w') as f:
-      print(f, f"Skipped: {skipped_tests}  Failed: {error_tests}  Completed: {completed_tests}")
+      print(f"Skipped: {skipped_tests}  Failed: {error_tests}  Completed: {completed_tests}", file=f)
 
     if memleak_tests < completed_tests and 'valgrind' in config['mpiexec']:
         msg += f"    - memory leak detected  : {memleak_tests}\n"

From 622e3ed4d29ac8973ea782ba3c0372359611cf99 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 28 Sep 2024 17:35:12 -0400
Subject: [PATCH 139/336] add notice after merge

---
 .github/workflows/quick-regression.yml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index 88794bfa0a..edb8fff74e 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -115,4 +115,7 @@ jobs:
         with:
           name: merged-quick-regresssion-artifact
           pattern: quick-regression-test-artifact-*
+      - name: Print Job Summary
+        run: |
+          echo "::notice::Quick Regression complete"
 

From d33ecd6bbfe5e759fe935be9ca600dd0ffa927ea Mon Sep 17 00:00:00 2001
From: megmcca <megmcca@sandia.gov>
Date: Sun, 29 Sep 2024 05:58:02 -0600
Subject: [PATCH 140/336] reorder ctip style

---
 doc/src/pair_coul.rst | 68 +++++++++++++++++++++----------------------
 1 file changed, 34 insertions(+), 34 deletions(-)

diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst
index 784bd89240..cccdd46694 100644
--- a/doc/src/pair_coul.rst
+++ b/doc/src/pair_coul.rst
@@ -4,6 +4,7 @@
 .. index:: pair_style coul/cut/omp
 .. index:: pair_style coul/cut/global
 .. index:: pair_style coul/cut/global/omp
+.. index:: pair_style coul/ctip
 .. index:: pair_style coul/debye
 .. index:: pair_style coul/debye/gpu
 .. index:: pair_style coul/debye/kk
@@ -20,7 +21,6 @@
 .. index:: pair_style coul/msm
 .. index:: pair_style coul/msm/omp
 .. index:: pair_style coul/streitz
-.. index:: pair_style coul/ctip
 .. index:: pair_style coul/wolf
 .. index:: pair_style coul/wolf/kk
 .. index:: pair_style coul/wolf/omp
@@ -39,6 +39,9 @@ pair_style coul/cut/global command
 
 Accelerator Variants: *coul/cut/omp*
 
+pair_style coul/ctip command
+============================
+
 pair_style coul/debye command
 =============================
 
@@ -65,9 +68,6 @@ Accelerator Variants: *coul/msm/omp*
 pair_style coul/streitz command
 ===============================
 
-pair_style coul/ctip command
-============================
-
 pair_style coul/wolf command
 ============================
 
@@ -90,12 +90,12 @@ Syntax
 
    pair_style coul/cut cutoff
    pair_style coul/cut/global cutoff
+   pair_style coul/ctip alpha cutoff
    pair_style coul/debye kappa cutoff
    pair_style coul/dsf alpha cutoff
    pair_style coul/exclude cutoff
    pair_style coul/long cutoff
    pair_style coul/wolf alpha cutoff
-   pair_style coul/ctip alpha cutoff
    pair_style coul/streitz cutoff keyword alpha
 
    * cutoff = global cutoff for Coulombic interactions
@@ -120,6 +120,9 @@ Examples
    pair_coeff * *
    pair_coeff 2 2 3.5
 
+   pair_style coul/ctip 0.30 12.0
+   pair_coeff * * NiO.ctip Ni O
+
    pair_style coul/debye 1.4 3.0
    pair_coeff * *
    pair_coeff 2 2 3.5
@@ -143,9 +146,6 @@ Examples
    pair_style coul/streitz 12.0 wolf 0.30
    pair_coeff * * AlO.streitz Al O
 
-   pair_style coul/ctip 0.30 12.0
-   pair_coeff * * NiO.ctip Ni O
-
    pair_style tip4p/cut 1 2 7 8 0.15 12.0
    pair_coeff * *
 
@@ -180,6 +180,32 @@ coulomb styles in :doc:`hybrid pair styles <pair_hybrid>`.
 
 ----------
 
+.. versionadded:: TBD
+
+Style *coul/ctip* computes the Coulomb interations as described in
+:ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
+style *coul/dsf* but is further extended to the second derivative of
+the potential and incorporates empirical charge shielding meant to
+approximate the more expensive Coulomb integrals used in style *coul/streitz*.
+More details can be found in the referenced paper. Like the style *coul/streitz*,
+style *coul/ctip* is a variable charge potential and must be hybridized
+with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>`
+command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
+<fix_qeq>` command. For example:
+
+.. code-block:: LAMMPS
+
+   pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0
+   pair_coeff * * eam/fs NiO.eam.fs Ni O
+   pair_coeff * * coul/ctip NiO.ctip Ni O
+   fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
+
+See the examples/ctip directory for an example input script using the CTIP
+potential. An Ni-O CTIP and EAM/FS parametrization are included for use with
+the example.
+
+----------
+
 Style *coul/debye* adds an additional exp() damping factor to the
 Coulombic term, given by
 
@@ -288,32 +314,6 @@ Streitz-Mintmire parameterization for the material being modeled.
 
 ----------
 
-.. versionadded:: TBD
-
-Style *coul/ctip* computes the Coulomb interations as described in
-:ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
-style *coul/dsf* but is further extended to the second derivative of
-the potential and incorporates empirical charge shielding meant to
-approximate the more expensive Coulomb integrals used in style *coul/streitz*.
-More details can be found in the referenced paper. Like the style *coul/streitz*,
-style *coul/ctip* is a variable charge potential and must be hybridized
-with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>`
-command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
-<fix_qeq>` command. For example:
-
-.. code-block:: LAMMPS
-
-   pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0
-   pair_coeff * * eam/fs NiO.eam.fs Ni O
-   pair_coeff * * coul/ctip NiO.ctip Ni O
-   fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
-
-See the examples/ctip directory for an example input script using the CTIP
-potential. An Ni-O CTIP and EAM/FS parametrization are included for use with
-the example.
-
-----------
-
 Pair style *coul/exclude* computes Coulombic interactions like *coul/cut*
 but **only** applies them to excluded pairs using a scaling factor
 of :math:`\gamma - 1.0` with :math:`\gamma` being the factor assigned

From 3cefa5c9f1176d56b1930d95b42c379b85abfe6a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2024 10:44:41 -0400
Subject: [PATCH 141/336] try another approach for creating job summaries

---
 .github/workflows/quick-regression.yml | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index edb8fff74e..8c15c75e0e 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -95,7 +95,8 @@ jobs:
                --list-input=input-list-${{ matrix.idx }}.txt \
                --output-file=output-${{ matrix.idx }}.xml \
                --progress-file=progress-${{ matrix.idx }}.yaml \
-               --log-file=run-${{ matrix.idx }}.log
+               --log-file=run-${{ matrix.idx }}.log \
+               > screen.${{ matrix.id }}
         fi
 
         tar -cvf quick-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml
@@ -117,5 +118,7 @@ jobs:
           pattern: quick-regression-test-artifact-*
       - name: Print Job Summary
         run: |
-          echo "::notice::Quick Regression complete"
+          echo "Quick regression test completed: " > $GITHUB_STEP_SUMMARY
+          grep Failed screen.* >> $GITHUB_STEP_SUMMARY
+          echo "::warning::`cat $GITHUB_STEP_SUMMARY`"
 

From ec392d561374e3e2c022e073b48101a53054e168 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2024 10:56:25 -0400
Subject: [PATCH 142/336] Remove failed attempts to create a job summary

---
 .github/workflows/quick-regression.yml | 8 +-------
 1 file changed, 1 insertion(+), 7 deletions(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index 8c15c75e0e..88794bfa0a 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -95,8 +95,7 @@ jobs:
                --list-input=input-list-${{ matrix.idx }}.txt \
                --output-file=output-${{ matrix.idx }}.xml \
                --progress-file=progress-${{ matrix.idx }}.yaml \
-               --log-file=run-${{ matrix.idx }}.log \
-               > screen.${{ matrix.id }}
+               --log-file=run-${{ matrix.idx }}.log
         fi
 
         tar -cvf quick-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml
@@ -116,9 +115,4 @@ jobs:
         with:
           name: merged-quick-regresssion-artifact
           pattern: quick-regression-test-artifact-*
-      - name: Print Job Summary
-        run: |
-          echo "Quick regression test completed: " > $GITHUB_STEP_SUMMARY
-          grep Failed screen.* >> $GITHUB_STEP_SUMMARY
-          echo "::warning::`cat $GITHUB_STEP_SUMMARY`"
 

From a31f083babfc98c90d7a55c68eef42f07576b33a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2024 14:54:35 -0400
Subject: [PATCH 143/336] update read_dump docs with respect to reading xyz
 style dump files

---
 doc/src/read_dump.rst | 21 +++++++++++----------
 1 file changed, 11 insertions(+), 10 deletions(-)

diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst
index a803feb65e..ed60739eed 100644
--- a/doc/src/read_dump.rst
+++ b/doc/src/read_dump.rst
@@ -241,17 +241,18 @@ ignore the second (title) line, and then read one line for each atom in the form
    <label> <x coordinate>  <y coordinate> <z coordinate>
 
 
-If label is an integer number as label (like with XYZ files created by
+If the atom label is a numeric integer (like with XYZ files created by
 created with default settings by :doc:`dump style <dump>` *xyz*), that
-number will be used at atom type.  If the atom label is a string, then
-it is required that a map is created using the :doc:`labelmap command
-<labelmap>`. This map needs to associate each (numeric) atom type with
-one string label and that numeric type is stored.  The xyz format dump
-file does not store atom IDs, so these are assigned consecutively to the
-atoms as they appear in the dump file, starting from 1.  Thus you should
-ensure that order of atoms is consistent from snapshot to snapshot in
-the XYZ dump file.  See the :doc:`dump_modify sort <dump_modify>`
-command if the XYZ dump file was written by LAMMPS.
+number will be used as the atom type.  If the atom label is a string,
+then a type map must be created using the :doc:`labelmap command
+<labelmap>`.  This map needs to associate each (numeric) atom type with
+one string label and that numeric type is stored.
+
+The xyz format dump file does not store atom IDs, so these are assigned
+consecutively to the atoms as they appear in the dump file, starting
+from 1.  Thus you should ensure that order of atoms is consistent from
+snapshot to snapshot in the XYZ dump file.  See the :doc:`dump_modify
+sort <dump_modify>` command if the XYZ dump file was written by LAMMPS.
 
 For dump files in *molfile* format, the *x*, *y*, *z*, *vx*, *vy*, and
 *vz* fields can be specified.  However, not all molfile formats store

From b25e370e63ab60a707383de57d31b9ea5f794fdd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2024 15:42:34 -0400
Subject: [PATCH 144/336] some more fixes and rewording

---
 doc/src/read_dump.rst | 21 +++++++++++----------
 1 file changed, 11 insertions(+), 10 deletions(-)

diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst
index ed60739eed..7f0e5bee42 100644
--- a/doc/src/read_dump.rst
+++ b/doc/src/read_dump.rst
@@ -246,23 +246,24 @@ created with default settings by :doc:`dump style <dump>` *xyz*), that
 number will be used as the atom type.  If the atom label is a string,
 then a type map must be created using the :doc:`labelmap command
 <labelmap>`.  This map needs to associate each (numeric) atom type with
-one string label and that numeric type is stored.
+a string label. The numeric atom type is stored internally.
 
 The xyz format dump file does not store atom IDs, so these are assigned
 consecutively to the atoms as they appear in the dump file, starting
-from 1.  Thus you should ensure that order of atoms is consistent from
-snapshot to snapshot in the XYZ dump file.  See the :doc:`dump_modify
-sort <dump_modify>` command if the XYZ dump file was written by LAMMPS.
+from 1.  Thus you should ensure that the order of atoms is consistent
+from snapshot to snapshot in the XYZ dump file.  See the
+:doc:`dump_modify sort <dump_modify>` command if the XYZ dump file was
+written by LAMMPS.
 
 For dump files in *molfile* format, the *x*, *y*, *z*, *vx*, *vy*, and
 *vz* fields can be specified.  However, not all molfile formats store
 velocities, or their respective plugins may not support reading of
-velocities.  The molfile dump files do not store atom IDs, so these
-are assigned consecutively to the atoms as they appear in the dump
-file, starting from 1.  Thus you should ensure that order of atoms are
-consistent from snapshot to snapshot in the molfile dump file.
-See the :doc:`dump_modify sort <dump_modify>` command if the dump file
-was written by LAMMPS.
+velocities.  The molfile dump files do not store atom IDs, so these are
+assigned consecutively to the atoms as they appear in the dump file,
+starting from 1.  Thus you should ensure that the order of atoms are
+consistent from snapshot to snapshot in the molfile dump file.  See the
+:doc:`dump_modify sort <dump_modify>` command if the dump file was
+written by LAMMPS.
 
 The *adios* format supports all fields that the *native* format supports
 except for the *q* charge field.

From a199289e2346ac7237b62680dd50ce608079dd8e Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 30 Sep 2024 15:47:06 -0400
Subject: [PATCH 145/336] cuda bugfix

---
 src/KOKKOS/fix_efield_kokkos.cpp | 7 +++++--
 src/KOKKOS/fix_efield_kokkos.h   | 4 ++++
 2 files changed, 9 insertions(+), 2 deletions(-)

diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp
index 5afc3a812d..b08542fd17 100644
--- a/src/KOKKOS/fix_efield_kokkos.cpp
+++ b/src/KOKKOS/fix_efield_kokkos.cpp
@@ -14,7 +14,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Trung Nguyen (U Chicago)
-                         Mitch Murphy (alphataubio@gmail.com)
+                         Mitch Murphy (alphataubio at gmail)
 ------------------------------------------------------------------------- */
 
 #include "fix_efield_kokkos.h"
@@ -130,6 +130,9 @@ void FixEfieldKokkos<DeviceType>::post_force(int vflag)
 
   if (varflag == CONSTANT) {
 
+    prd = domain->prd;
+    h = domain->h;
+    triclinic = domain->triclinic;
     copymode = 1;
 
     if(qflag && muflag)
@@ -204,7 +207,7 @@ void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldConstant<QFLAG,MUFLAG>,
     x_i[0] = d_x(i,0);
     x_i[1] = d_x(i,1);
     x_i[2] = d_x(i,2);
-    auto unwrapKK = DomainKokkos::unmap(domain->prd,domain->h,domain->triclinic,x_i,d_image(i));
+    auto unwrapKK = DomainKokkos::unmap(prd,h,triclinic,x_i,d_image(i));
     const F_FLOAT fx = d_q(i) * ex;
     const F_FLOAT fy = d_q(i) * ey;
     const F_FLOAT fz = d_q(i) * ez;
diff --git a/src/KOKKOS/fix_efield_kokkos.h b/src/KOKKOS/fix_efield_kokkos.h
index 4bd0590bdf..ece2750eda 100644
--- a/src/KOKKOS/fix_efield_kokkos.h
+++ b/src/KOKKOS/fix_efield_kokkos.h
@@ -70,6 +70,10 @@ class FixEfieldKokkos : public FixEfield {
   typename AT::t_imageint_1d_randomread d_image;
   typename AT::t_int_1d_randomread d_mask;
 
+  Few<double,3> prd;
+  Few<double,6> h;
+  int triclinic;
+
   DAT::tdual_virial_array k_vatom;
   typename AT::t_virial_array d_vatom;
 

From af2f9c06dce6fa7ad18dd7dafdbf893ee5ba93f9 Mon Sep 17 00:00:00 2001
From: alphataubio <alphataubio@gmail.com>
Date: Mon, 30 Sep 2024 15:51:37 -0400
Subject: [PATCH 146/336] add #include "kokkos_few.h"

---
 src/KOKKOS/fix_efield_kokkos.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/KOKKOS/fix_efield_kokkos.h b/src/KOKKOS/fix_efield_kokkos.h
index ece2750eda..e8e4df9695 100644
--- a/src/KOKKOS/fix_efield_kokkos.h
+++ b/src/KOKKOS/fix_efield_kokkos.h
@@ -25,6 +25,7 @@ FixStyle(efield/kk/host,FixEfieldKokkos<LMPHostType>);
 
 #include "fix_efield.h"
 #include "kokkos_type.h"
+#include "kokkos_few.h"
 
 namespace LAMMPS_NS {
 

From 97920f9fc3650c93bd1f55beea8426d49419876b Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 30 Sep 2024 15:15:30 -0500
Subject: [PATCH 147/336] try again with the github step summary

---
 .github/workflows/quick-regression.yml | 12 ++++++++++--
 tools/regression-tests/run_tests.py    |  7 ++++---
 2 files changed, 14 insertions(+), 5 deletions(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index 88794bfa0a..f1d67f8727 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -95,7 +95,7 @@ jobs:
                --list-input=input-list-${{ matrix.idx }}.txt \
                --output-file=output-${{ matrix.idx }}.xml \
                --progress-file=progress-${{ matrix.idx }}.yaml \
-               --log-file=run-${{ matrix.idx }}.log
+               --log-file=run-${{ matrix.idx }}.log > screen.${{ matrix.idx }}
         fi
 
         tar -cvf quick-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml
@@ -106,6 +106,12 @@ jobs:
         name: quick-regression-test-artifact-${{ matrix.idx }}
         path: quick-regression-test-${{ matrix.idx }}.tar
 
+    - name: Upload screen output
+      uses: actions/upload-artifact@v4
+      with:
+        name: screen-output-${{ matrix.idx }}
+        path: screen.${{ matrix.idx }}
+
   merge:
     runs-on: ubuntu-latest
     needs: build
@@ -115,4 +121,6 @@ jobs:
         with:
           name: merged-quick-regresssion-artifact
           pattern: quick-regression-test-artifact-*
-
+      - name: Print job summary
+        run: |
+          grep Failed screen.* | tr -d '\n' > $GITHUB_STEP_SUMMARY
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 1faa45d94c..32b89bd27c 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -1521,15 +1521,16 @@ if __name__ == "__main__":
     msg += f"  - Completed: {completed_tests}\n"
 
     # print notice to GitHub
-    with open(os.environ.get('GITHUB_STEP_SUMMARY'), 'w') as f:
-      print(f"Skipped: {skipped_tests}  Failed: {error_tests}  Completed: {completed_tests}", file=f)
+    if 'GITHUB_STEP_SUMMARY' in os.environ:
+        with open(os.environ.get('GITHUB_STEP_SUMMARY'), 'w') as f:
+            print(f"Skipped: {skipped_tests}  Failed: {error_tests}  Completed: {completed_tests}", file=f)
 
     if memleak_tests < completed_tests and 'valgrind' in config['mpiexec']:
         msg += f"    - memory leak detected  : {memleak_tests}\n"
     if passed_tests <= completed_tests:
         msg += f"    - numerical tests passed: {passed_tests}\n"
     msg += "\nOutput:\n"
-    msg += f"  - Failed inputs and reasons     : {failure_file}\n"
+    msg += f"  - List of failed inputs         : {failure_file}\n"
     msg += f"  - Status of the tested inputs   : {progress_file}\n"
     msg += f"  - Running log with screen output: {log_file}\n"
     msg += f"  - Testing result in JUnit XML   : {output_file}\n"

From 2fbfec0d11ae73907a6fe0bcef5c8f84394fe3af Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 30 Sep 2024 15:39:47 -0500
Subject: [PATCH 148/336] use zipgrep for the merged zip artifact

---
 .github/workflows/quick-regression.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index f1d67f8727..ff60291fb4 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -123,4 +123,4 @@ jobs:
           pattern: quick-regression-test-artifact-*
       - name: Print job summary
         run: |
-          grep Failed screen.* | tr -d '\n' > $GITHUB_STEP_SUMMARY
+          zipgrep Failed screen-output* | tr -d '\n' > $GITHUB_STEP_SUMMARY

From f5507c252de087f28a4ebd929106ab656612e7ae Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 30 Sep 2024 16:10:09 -0500
Subject: [PATCH 149/336] need to download the artifacts from cloud to the
 merge job

---
 .github/workflows/quick-regression.yml | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index ff60291fb4..1f28ad3db9 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -121,6 +121,12 @@ jobs:
         with:
           name: merged-quick-regresssion-artifact
           pattern: quick-regression-test-artifact-*
+
+      - name: Download all the artifacts
+        uses: actions/download-artifact@v4
+        with:
+          path: ./artifacts
+  
       - name: Print job summary
         run: |
-          zipgrep Failed screen-output* | tr -d '\n' > $GITHUB_STEP_SUMMARY
+          zipgrep Failed ./artifacts/screen-output-* | tr -d '\n' > $GITHUB_STEP_SUMMARY

From cb72f1959522122fe2489316c476906528f8815c Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 30 Sep 2024 16:25:24 -0500
Subject: [PATCH 150/336] temporarily put some debug lines in the workflow file

---
 .github/workflows/quick-regression.yml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index 1f28ad3db9..b70333f059 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -129,4 +129,6 @@ jobs:
   
       - name: Print job summary
         run: |
+          pwd
+          ls .
           zipgrep Failed ./artifacts/screen-output-* | tr -d '\n' > $GITHUB_STEP_SUMMARY

From a5b94f0870d8702827c90fd91ba63870933b3f78 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 30 Sep 2024 16:46:34 -0500
Subject: [PATCH 151/336] more debugging to list all files inside the artifacts
 folder

---
 .github/workflows/quick-regression.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index b70333f059..aa019ff34d 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -130,5 +130,5 @@ jobs:
       - name: Print job summary
         run: |
           pwd
-          ls .
+          ls ./artifacts
           zipgrep Failed ./artifacts/screen-output-* | tr -d '\n' > $GITHUB_STEP_SUMMARY

From db4c6fbaaae72033815811f32777262edc60c91f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2024 17:59:40 -0400
Subject: [PATCH 152/336] restore changes from Kokkos upstream to support
 GFX1103 chips (Radeon 7xxM and 8xxM) with HIP

---
 lib/kokkos/Makefile.kokkos                                | 8 +++++++-
 lib/kokkos/cmake/KokkosCore_config.h.in                   | 1 +
 lib/kokkos/cmake/kokkos_arch.cmake                        | 6 +++---
 lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp           | 3 ++-
 .../Kokkos_OpenMPTarget_ParallelScan_Range.hpp            | 2 +-
 lib/kokkos/core/src/impl/Kokkos_Core.cpp                  | 3 +++
 lib/kokkos/generate_makefile.bash                         | 1 +
 7 files changed, 18 insertions(+), 6 deletions(-)

diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index eb95c5448d..6b627dcc36 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -23,7 +23,7 @@ KOKKOS_DEVICES ?= "OpenMP"
 # NVIDIA:   Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75,Ampere80,Ampere86,Ada89,Hopper90
 # ARM:      ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2,A64FX,ARMv9-Grace
 # IBM:      Power8,Power9
-# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX1030,AMD_GFX1100
+# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX1030,AMD_GFX1100,AMD_GFX1103
 # AMD-CPUS: AMDAVX,Zen,Zen2,Zen3
 # Intel-GPUs: Intel_Gen,Intel_Gen9,Intel_Gen11,Intel_Gen12LP,Intel_DG1,Intel_XeHP,Intel_PVC
 KOKKOS_ARCH ?= ""
@@ -465,6 +465,7 @@ KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100), 0)
   KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),NAVI1100)
 endif
+KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1103 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX1103)
 
 # Any AVX?
 KOKKOS_INTERNAL_USE_ARCH_AVX        := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_AMDAVX))
@@ -1158,6 +1159,11 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100), 1)
   tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU")
   KOKKOS_INTERNAL_HIP_ARCH_FLAG := --offload-arch=gfx1100
 endif
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1103), 1)
+  tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GFX1103")
+  tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU")
+  KOKKOS_INTERNAL_HIP_ARCH_FLAG := --offload-arch=gfx1103
+endif
 
 
 ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1)
diff --git a/lib/kokkos/cmake/KokkosCore_config.h.in b/lib/kokkos/cmake/KokkosCore_config.h.in
index a93007ff83..08f128f2d1 100644
--- a/lib/kokkos/cmake/KokkosCore_config.h.in
+++ b/lib/kokkos/cmake/KokkosCore_config.h.in
@@ -120,6 +120,7 @@
 #cmakedefine KOKKOS_ARCH_AMD_GFX942
 #cmakedefine KOKKOS_ARCH_AMD_GFX1030
 #cmakedefine KOKKOS_ARCH_AMD_GFX1100
+#cmakedefine KOKKOS_ARCH_AMD_GFX1103
 #cmakedefine KOKKOS_ARCH_AMD_GPU
 #cmakedefine KOKKOS_ARCH_VEGA // deprecated
 #cmakedefine KOKKOS_ARCH_VEGA906 // deprecated
diff --git a/lib/kokkos/cmake/kokkos_arch.cmake b/lib/kokkos/cmake/kokkos_arch.cmake
index a581d9f945..0b3d4044d0 100644
--- a/lib/kokkos/cmake/kokkos_arch.cmake
+++ b/lib/kokkos/cmake/kokkos_arch.cmake
@@ -103,9 +103,9 @@ LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx90a   gfx90a      gfx908   gfx908)
 LIST(APPEND SUPPORTED_AMD_GPUS       MI50/60  MI50/60)
 LIST(APPEND SUPPORTED_AMD_ARCHS      VEGA906  AMD_GFX906)
 LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx906   gfx906)
-LIST(APPEND SUPPORTED_AMD_GPUS       RX7900XTX  RX7900XTX    V620/W6800  V620/W6800)
-LIST(APPEND SUPPORTED_AMD_ARCHS      NAVI1100   AMD_GFX1100  NAVI1030    AMD_GFX1030)
-LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx1100    gfx1100      gfx1030     gfx1030)
+LIST(APPEND SUPPORTED_AMD_GPUS       PHOENIX      RX7900XTX    V620/W6800  V620/W6800)
+LIST(APPEND SUPPORTED_AMD_ARCHS      AMD_GFX1103  AMD_GFX1100  NAVI1030    AMD_GFX1030)
+LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx1103      gfx1100      gfx1030     gfx1030)
 
 #FIXME CAN BE REPLACED WITH LIST_ZIP IN CMAKE 3.17
 FOREACH(ARCH IN LISTS SUPPORTED_AMD_ARCHS)
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
index 19349e90bb..437a84253f 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
@@ -35,7 +35,8 @@ struct HIPTraits {
   static constexpr int WarpSize       = 64;
   static constexpr int WarpIndexMask  = 0x003f; /* hexadecimal for 63 */
   static constexpr int WarpIndexShift = 6;      /* WarpSize == 1 << WarpShift*/
-#elif defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1100)
+#elif defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1100) || \
+    defined(KOKKOS_ARCH_AMD_GFX1103)
   static constexpr int WarpSize       = 32;
   static constexpr int WarpIndexMask  = 0x001f; /* hexadecimal for 31 */
   static constexpr int WarpIndexShift = 5;      /* WarpSize == 1 << WarpShift*/
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp
index b0d6932802..29df0163c8 100644
--- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp
@@ -143,7 +143,7 @@ class ParallelScan<FunctorType, Kokkos::RangePolicy<Traits...>,
             local_offset_value = element_values(team_id, i - 1);
             // FIXME_OPENMPTARGET We seem to access memory illegaly on AMD GPUs
 #if defined(KOKKOS_ARCH_AMD_GPU) && !defined(KOKKOS_ARCH_AMD_GFX1030) && \
-    !defined(KOKKOS_ARCH_AMD_GFX1100)
+    !defined(KOKKOS_ARCH_AMD_GFX1100) && !defined(KOKKOS_ARCH_AMD_GFX1103)
             if constexpr (Analysis::Reducer::has_join_member_function()) {
               if constexpr (std::is_void_v<WorkTag>)
                 a_functor_reducer.get_functor().join(local_offset_value,
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index 6f862718bc..532709aa98 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -752,6 +752,9 @@ void pre_initialize_internal(const Kokkos::InitializationSettings& settings) {
 #elif defined(KOKKOS_ARCH_AMD_GFX1100)
   declare_configuration_metadata("architecture", "GPU architecture",
                                  "AMD_GFX1100");
+#elif defined(KOKKOS_ARCH_AMD_GFX1103)
+  declare_configuration_metadata("architecture", "GPU architecture",
+                                 "AMD_GFX1103");
 
 #else
   declare_configuration_metadata("architecture", "GPU architecture", "none");
diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash
index 25370daa3f..70dd61f9af 100755
--- a/lib/kokkos/generate_makefile.bash
+++ b/lib/kokkos/generate_makefile.bash
@@ -164,6 +164,7 @@ display_help_text() {
       echo "                 AMD_GFX942      = AMD GPU MI300 GFX942"
       echo "                 AMD_GFX1030     = AMD GPU V620/W6800 GFX1030"
       echo "                 AMD_GFX1100     = AMD GPU RX 7900 XT(X) GFX1100"
+      echo "                 AMD_GFX1103     = AMD APU Radeon 740M/760M/780M/880M/890M GFX1103"
       echo "               [ARM]"
       echo "                 ARMV80          = ARMv8.0 Compatible CPU"
       echo "                 ARMV81          = ARMv8.1 Compatible CPU"

From 29e995f1370c8469016b0f85a08b2974d53d5f98 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 30 Sep 2024 17:09:28 -0500
Subject: [PATCH 153/336] keep debugging the artifacts downloaded

---
 .github/workflows/quick-regression.yml | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index aa019ff34d..7ee6dfefd2 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -131,4 +131,8 @@ jobs:
         run: |
           pwd
           ls ./artifacts
-          zipgrep Failed ./artifacts/screen-output-* | tr -d '\n' > $GITHUB_STEP_SUMMARY
+          cat ./artifacts/screen-output-0
+          cat ./artifacts/screen-output-1
+          cat ./artifacts/screen-output-2
+          cat ./artifacts/screen-output-3
+          grep Failed ./artifacts/screen-output-* | tr -d '\n' > $GITHUB_STEP_SUMMARY

From 4c91dcff3f58997f69ec4d39404a6a614a4474d5 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 30 Sep 2024 17:16:55 -0500
Subject: [PATCH 154/336] list artifacts subfolders

---
 .github/workflows/quick-regression.yml | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index 7ee6dfefd2..31c597c992 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -130,9 +130,9 @@ jobs:
       - name: Print job summary
         run: |
           pwd
-          ls ./artifacts
-          cat ./artifacts/screen-output-0
-          cat ./artifacts/screen-output-1
-          cat ./artifacts/screen-output-2
-          cat ./artifacts/screen-output-3
-          grep Failed ./artifacts/screen-output-* | tr -d '\n' > $GITHUB_STEP_SUMMARY
+          ls -R ./artifacts
+          ls ./artifacts/screen-output-0
+          ls ./artifacts/screen-output-1
+          ls ./artifacts/screen-output-2
+          ls ./artifacts/screen-output-3
+          #grep Failed ./artifacts/screen-output-* | tr -d '\n' > $GITHUB_STEP_SUMMARY

From c4b32f4b38278a32e49af91b0732721f77696428 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 30 Sep 2024 17:25:19 -0500
Subject: [PATCH 155/336] remove debugging lines, screen.* are inside the
 subfolders downloaded from the runs

---
 .github/workflows/quick-regression.yml | 9 ++-------
 1 file changed, 2 insertions(+), 7 deletions(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index 31c597c992..caf8297230 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -129,10 +129,5 @@ jobs:
   
       - name: Print job summary
         run: |
-          pwd
-          ls -R ./artifacts
-          ls ./artifacts/screen-output-0
-          ls ./artifacts/screen-output-1
-          ls ./artifacts/screen-output-2
-          ls ./artifacts/screen-output-3
-          #grep Failed ./artifacts/screen-output-* | tr -d '\n' > $GITHUB_STEP_SUMMARY
+          #ls -R ./artifacts
+          grep Failed ./artifacts/screen-output-*/screen.* | tr -d '\n' > $GITHUB_STEP_SUMMARY

From 1dad5db38ce366a3a2a82f71c591c5058f3e90eb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2024 21:46:16 -0400
Subject: [PATCH 156/336] remove ineffectual workflow changes

---
 .github/workflows/quick-regression.yml | 17 +----------------
 1 file changed, 1 insertion(+), 16 deletions(-)

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index caf8297230..88794bfa0a 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.github/workflows/quick-regression.yml
@@ -95,7 +95,7 @@ jobs:
                --list-input=input-list-${{ matrix.idx }}.txt \
                --output-file=output-${{ matrix.idx }}.xml \
                --progress-file=progress-${{ matrix.idx }}.yaml \
-               --log-file=run-${{ matrix.idx }}.log > screen.${{ matrix.idx }}
+               --log-file=run-${{ matrix.idx }}.log
         fi
 
         tar -cvf quick-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml
@@ -106,12 +106,6 @@ jobs:
         name: quick-regression-test-artifact-${{ matrix.idx }}
         path: quick-regression-test-${{ matrix.idx }}.tar
 
-    - name: Upload screen output
-      uses: actions/upload-artifact@v4
-      with:
-        name: screen-output-${{ matrix.idx }}
-        path: screen.${{ matrix.idx }}
-
   merge:
     runs-on: ubuntu-latest
     needs: build
@@ -122,12 +116,3 @@ jobs:
           name: merged-quick-regresssion-artifact
           pattern: quick-regression-test-artifact-*
 
-      - name: Download all the artifacts
-        uses: actions/download-artifact@v4
-        with:
-          path: ./artifacts
-  
-      - name: Print job summary
-        run: |
-          #ls -R ./artifacts
-          grep Failed ./artifacts/screen-output-*/screen.* | tr -d '\n' > $GITHUB_STEP_SUMMARY

From 2749e091c76d8447470cbf56d5b17b95a02cfcdf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2024 22:10:00 -0400
Subject: [PATCH 157/336] update nemd example so it is reproducible

---
 examples/nemd/in.nemd                |  48 +++++-----
 examples/nemd/log.27Nov18.nemd.g++.1 | 137 ---------------------------
 examples/nemd/log.27Nov18.nemd.g++.4 | 137 ---------------------------
 examples/nemd/log.30Sep24.g++.1      | 111 ++++++++++++++++++++++
 examples/nemd/log.30Sep24.g++.4      | 111 ++++++++++++++++++++++
 5 files changed, 246 insertions(+), 298 deletions(-)
 delete mode 100644 examples/nemd/log.27Nov18.nemd.g++.1
 delete mode 100644 examples/nemd/log.27Nov18.nemd.g++.4
 create mode 100644 examples/nemd/log.30Sep24.g++.1
 create mode 100644 examples/nemd/log.30Sep24.g++.4

diff --git a/examples/nemd/in.nemd b/examples/nemd/in.nemd
index af3e4bed82..fb66e3fd3d 100644
--- a/examples/nemd/in.nemd
+++ b/examples/nemd/in.nemd
@@ -1,37 +1,37 @@
 # 2d NEMD simulation
 
-units		lj
-atom_style	atomic
-dimension	2
+units           lj
+atom_style      atomic
+dimension       2
 
-lattice		sq2 0.8442
-region		box prism 0 10 0 8 -0.5 0.5 0 0 0
-create_box	2 box
-create_atoms	1 box
-mass		* 1.0
+lattice         sq2 0.8442
+region          box prism 0 10 0 8 -0.5 0.5 0 0 0
+create_box      2 box
+create_atoms    1 box
+mass            * 1.0
 
-velocity	all create 1.44 87287 loop geom
+velocity        all create 1.44 87287 loop geom
 
-region		slice block 4 6 INF INF INF INF
-set		region slice type 2
+region          slice block 4 6 INF INF INF INF
+set             region slice type 2
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 1.0
+pair_style      lj/cut 4.0
+pair_coeff      * * 1.0 1.0
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1
 
-fix		1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
-fix		2 all deform 1 xy erate 0.01 remap v
+fix             1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
+fix             2 all deform 1 xy erate 0.01 remap v
 
-#dump		1 all custom 5000 dump.nemd id type x y z
+#dump           1 all custom 500 dump.nemd id type x y z
 
-#dump		2 all image 1000 image.*.jpg type type adiam 1.2
-#dump_modify	2 pad 5
+#dump           2 all image 100 image.*.jpg type type adiam 1.2
+#dump_modify    2 pad 5
 
-#dump		3 all movie 1000 movie.mpg type type adiam 1.2
-#dump_modify	3 pad 5
+#dump           3 all movie 100 movie.mpg type type adiam 1.2
+#dump_modify    3 pad 5
 
-thermo		1000
+thermo          50
 
-run		50000
+run             1000
diff --git a/examples/nemd/log.27Nov18.nemd.g++.1 b/examples/nemd/log.27Nov18.nemd.g++.1
deleted file mode 100644
index c0989db969..0000000000
--- a/examples/nemd/log.27Nov18.nemd.g++.1
+++ /dev/null
@@ -1,137 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d NEMD simulation
-
-units		lj
-atom_style	atomic
-dimension	2
-
-lattice		sq2 0.8442
-Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
-region		box prism 0 10 0 8 -0.5 0.5 0 0 0
-create_box	2 box
-Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 160 atoms
-  Time spent = 0.000332355 secs
-mass		* 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-region		slice block 4 6 INF INF INF INF
-set		region slice type 2
-  40 settings made for type
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 1.0
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1
-
-fix		1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
-fix		2 all deform 1 xy erate 0.01 remap v
-
-#dump		1 all custom 5000 dump.nemd id type x y z
-
-#dump		2 all image 1000 image.*.jpg type type adiam 1.2
-#dump_modify	2 pad 5
-
-#dump		3 all movie 1000 movie.mpg type type adiam 1.2
-#dump_modify	3 pad 5
-
-thermo		1000
-
-run		50000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.3
-  ghost atom cutoff = 1.3
-  binsize = 0.65, bins = 24 19 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton/tri
-      stencil: half/bin/2d/newton/tri
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0         1.44            0            0        1.431    1.2080502    189.52855 
-    1000    1.1326992   0.25863754            0    1.3842573    6.0588079    189.52855 
-    2000   0.99104643   0.37634349            0    1.3611959    7.8993387    189.52855 
-    3000    1.0749743   0.21908728            0    1.2873429    6.2659517    189.52855 
-    4000    1.0986742   0.27147022            0    1.3632777    5.8778262    189.52855 
-    5000     1.071838   0.23413372            0    1.2992728    5.9120887    189.52855 
-    6000    1.0013194   0.26923671            0    1.2642979    6.2802759    189.52855 
-    7000   0.94110685    0.3224557            0    1.2576806    6.1864166    189.52855 
-    8000   0.97391513   0.28793383            0     1.255762    6.5071893    189.52855 
-    9000   0.95346063   0.31050593            0    1.2580074    6.3321512    189.52855 
-   10000   0.96236447   0.26298203            0    1.2193317    6.4083918    189.52855 
-   11000    0.9511149   0.27571527            0    1.2208857    6.0949768    189.52855 
-   12000    1.0186935   0.18134918            0    1.1936758    5.1269128    189.52855 
-   13000   0.96350682   0.23171507            0       1.1892    5.7367267    189.52855 
-   14000   0.94740402   0.27357945            0    1.2150622    6.0156532    189.52855 
-   15000   0.87951545   0.27745111            0    1.1514696     6.297405    189.52855 
-   16000   0.93216196   0.27020559            0    1.1965415    6.6188833    189.52855 
-   17000   0.94109936   0.24756193            0    1.1827794    5.8993088    189.52855 
-   18000   0.97325239   0.27996398            0    1.2471335    6.1486561    189.52855 
-   19000    1.0494686   0.27132686            0    1.3142363    6.6757065    189.52855 
-   20000    1.0391862   0.25195457            0    1.2846459     6.143235    189.52855 
-   21000   0.96407137   0.27359166            0    1.2316376    5.9577116    189.52855 
-   22000   0.97954534   0.31920255            0    1.2926257    6.5320163    189.52855 
-   23000   0.97585473   0.24154424            0    1.2112999    6.0839179    189.52855 
-   24000    1.0522109    0.1646952            0    1.2103298    5.0388687    189.52855 
-   25000   0.93707172   0.25655806            0    1.1877731     5.819887    189.52855 
-   26000   0.89798775   0.26629627            0    1.1586716    6.0393558    189.52855 
-   27000   0.93259926   0.24542428            0    1.1721948    5.3560986    189.52855 
-   28000    0.8428223   0.20784302            0    1.0453977     4.956911    189.52855 
-   29000   0.81653505   0.21924932            0     1.030681     5.271501    189.52855 
-   30000   0.90157811   0.15070734            0    1.0466506     4.476142    189.52855 
-   31000   0.86580039   0.21115151            0    1.0715407    5.0056915    189.52855 
-   32000   0.89768096   0.28377249            0    1.1758429    5.8449711    189.52855 
-   33000    1.0504011   0.29009694            0     1.333933    6.1319155    189.52855 
-   34000    1.2009765   0.19137934            0    1.3848498    4.9643885    189.52855 
-   35000     1.208705   0.27071222            0    1.4718628    6.2162389    189.52855 
-   36000    1.2211309   0.28389521            0     1.497394    6.5090715    189.52855 
-   37000    1.1384381   0.42795547            0    1.5592783    8.5129272    189.52855 
-   38000    1.2198334   0.34335732            0    1.5555668    7.2940883    189.52855 
-   39000    1.1562045   0.35783089            0    1.5068091     7.340999    189.52855 
-   40000    1.2145924   0.28410558            0    1.4911068     6.234986    189.52855 
-   41000    1.1240878   0.34663237            0    1.4636946    7.1720193    189.52855 
-   42000    1.2491422   0.26815889            0     1.509494    6.1390803    189.52855 
-   43000    1.1387564   0.33755832            0    1.4691975    7.0577597    189.52855 
-   44000    1.0031598    0.4081807            0    1.4050708    8.2732113    189.52855 
-   45000    1.0166213   0.29131017            0    1.3015776    6.1907807    189.52855 
-   46000   0.96251302   0.31483519            0    1.2713325    6.6987235    189.52855 
-   47000   0.89809294   0.30909884            0    1.2015787    6.3997583    189.52855 
-   48000   0.86736217   0.31917648            0    1.1811176    7.1584774    189.52855 
-   49000   0.91979053   0.21099403            0    1.1250359    5.4968259    189.52855 
-   50000   0.87079959   0.24059333            0    1.1059504    5.6039305    189.52855 
-Loop time of 1.54353 on 1 procs for 50000 steps with 160 atoms
-
-Performance: 13993916.675 tau/day, 32393.326 timesteps/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.20172    | 0.20172    | 0.20172    |   0.0 | 13.07
-Neigh   | 0.16634    | 0.16634    | 0.16634    |   0.0 | 10.78
-Comm    | 0.068928   | 0.068928   | 0.068928   |   0.0 |  4.47
-Output  | 0.00059891 | 0.00059891 | 0.00059891 |   0.0 |  0.04
-Modify  | 1.0123     | 1.0123     | 1.0123     |   0.0 | 65.59
-Other   |            | 0.09361    |            |       |  6.06
-
-Nlocal:    160 ave 160 max 160 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    73 ave 73 max 73 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    353 ave 353 max 353 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 353
-Ave neighs/atom = 2.20625
-Neighbor list builds = 5273
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/nemd/log.27Nov18.nemd.g++.4 b/examples/nemd/log.27Nov18.nemd.g++.4
deleted file mode 100644
index 68543882b7..0000000000
--- a/examples/nemd/log.27Nov18.nemd.g++.4
+++ /dev/null
@@ -1,137 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d NEMD simulation
-
-units		lj
-atom_style	atomic
-dimension	2
-
-lattice		sq2 0.8442
-Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
-region		box prism 0 10 0 8 -0.5 0.5 0 0 0
-create_box	2 box
-Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
-  2 by 2 by 1 MPI processor grid
-create_atoms	1 box
-Created 160 atoms
-  Time spent = 0.000308275 secs
-mass		* 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-region		slice block 4 6 INF INF INF INF
-set		region slice type 2
-  40 settings made for type
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 1.0
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1
-
-fix		1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
-fix		2 all deform 1 xy erate 0.01 remap v
-
-#dump		1 all custom 5000 dump.nemd id type x y z
-
-#dump		2 all image 1000 image.*.jpg type type adiam 1.2
-#dump_modify	2 pad 5
-
-#dump		3 all movie 1000 movie.mpg type type adiam 1.2
-#dump_modify	3 pad 5
-
-thermo		1000
-
-run		50000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.3
-  ghost atom cutoff = 1.3
-  binsize = 0.65, bins = 24 19 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton/tri
-      stencil: half/bin/2d/newton/tri
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0         1.44            0            0        1.431    1.2080502    189.52855 
-    1000    1.1682693   0.24486562            0    1.4058332    5.8092954    189.52855 
-    2000    1.0928734   0.27609364            0    1.3621366    6.2237017    189.52855 
-    3000      1.09088   0.24816112            0    1.3322231    5.7001547    189.52855 
-    4000    1.0110684   0.29868377            0     1.303433    7.3312319    189.52855 
-    5000   0.91033678   0.28330698            0    1.1879542    6.1840352    189.52855 
-    6000   0.93416074   0.22661127            0    1.1549335    5.3619735    189.52855 
-    7000   0.93305734   0.19203739            0    1.1192631    5.2497547    189.52855 
-    8000   0.88944438   0.19421381            0    1.0780992    4.9733446    189.52855 
-    9000   0.86949257   0.21207681            0    1.0761351    5.4687076    189.52855 
-   10000   0.80088203   0.24071142            0    1.0365879     5.334545    189.52855 
-   11000   0.88899727   0.19972767            0    1.0831687    4.8832207    189.52855 
-   12000   0.93045817   0.17883252            0    1.1034753    4.9081709    189.52855 
-   13000    0.9724196   0.19089684            0    1.1572388    5.3460903    189.52855 
-   14000   0.93902186   0.25513773            0    1.1882907    6.3338337    189.52855 
-   15000   0.91879903   0.31605547            0     1.229112    6.2085671    189.52855 
-   16000    0.9860058   0.26863362            0    1.2484769     6.514688    189.52855 
-   17000    1.0354756   0.23445357            0    1.2634574    6.1519296    189.52855 
-   18000    1.0244774   0.27511827            0    1.2931927    6.2230002    189.52855 
-   19000    1.1581216   0.21558936            0    1.3664727    5.5458237    189.52855 
-   20000    1.0552168   0.29344488            0    1.3420666    6.4880315    189.52855 
-   21000   0.97925435   0.31583414            0    1.2889681    6.7584093    189.52855 
-   22000    1.0112494   0.26246834            0    1.2673974    5.4112008    189.52855 
-   23000    1.0463332   0.26049752            0    1.3002911    6.1359606    189.52855 
-   24000    1.1130319   0.19848564            0    1.3045611    5.7088487    189.52855 
-   25000    1.0355662   0.28048951            0    1.3095834    6.4596476    189.52855 
-   26000    1.0823932   0.21784218            0    1.2934704     5.106334    189.52855 
-   27000   0.99719525   0.32679678            0    1.3177596    6.7399277    189.52855 
-   28000    1.0665868   0.25002709            0    1.3099477    6.2732557    189.52855 
-   29000    1.0312798   0.30650087            0    1.3313351    7.0581024    189.52855 
-   30000    1.0388277   0.29812912            0    1.3304641    6.2533028    189.52855 
-   31000    1.0461658   0.21344416            0    1.2530714    5.3631154    189.52855 
-   32000    1.0233681   0.27545017            0    1.2924222    5.9612896    189.52855 
-   33000    1.1353086   0.20278244            0    1.3309953    5.7619128    189.52855 
-   34000    1.0374791   0.29661216            0     1.327607    6.5124409    189.52855 
-   35000    1.0752783   0.21684443            0    1.2854022    5.4759171    189.52855 
-   36000    1.0383445   0.27068641            0    1.3025412    6.8367218    189.52855 
-   37000   0.97341144   0.24034988            0    1.2076775    6.1335996    189.52855 
-   38000    0.9285918    0.2737544            0    1.1965425    5.8750327    189.52855 
-   39000   0.84869423   0.30079207            0     1.144182    6.8909326    189.52855 
-   40000   0.88237131   0.26049171            0    1.1373482    6.3932981    189.52855 
-   41000   0.90368591   0.21064132            0    1.1086792    5.5627232    189.52855 
-   42000   0.93436749   0.20367569            0    1.1322034    5.1420052    189.52855 
-   43000   0.91378588   0.26155533            0      1.16963     6.366756    189.52855 
-   44000   0.91673608   0.25967314            0    1.1706796    6.0846334    189.52855 
-   45000    1.0233334   0.25463562            0    1.2715732    6.0924255    189.52855 
-   46000   0.96184729   0.35422095            0    1.3100567    7.0249175    189.52855 
-   47000     1.134079   0.26196034            0    1.3889514    6.3476756    189.52855 
-   48000    1.0552136     0.303812            0    1.3524305    6.6968927    189.52855 
-   49000    1.1282184    0.2100955            0    1.3312626    5.8658659    189.52855 
-   50000    1.0493816   0.31540438            0    1.3582274    6.6348173    189.52855 
-Loop time of 1.09903 on 4 procs for 50000 steps with 160 atoms
-
-Performance: 19653623.953 tau/day, 45494.500 timesteps/s
-94.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.057854   | 0.05974    | 0.062726   |   0.7 |  5.44
-Neigh   | 0.047791   | 0.049863   | 0.054819   |   1.3 |  4.54
-Comm    | 0.3581     | 0.38553    | 0.39784    |   2.6 | 35.08
-Output  | 0.001116   | 0.0014414  | 0.0023859  |   1.4 |  0.13
-Modify  | 0.41102    | 0.42642    | 0.4493     |   2.3 | 38.80
-Other   |            | 0.176      |            |       | 16.02
-
-Nlocal:    40 ave 42 max 39 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Nghost:    36.5 ave 37 max 36 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    87.5 ave 94 max 81 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 350
-Ave neighs/atom = 2.1875
-Neighbor list builds = 5276
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/nemd/log.30Sep24.g++.1 b/examples/nemd/log.30Sep24.g++.1
new file mode 100644
index 0000000000..161b165a09
--- /dev/null
+++ b/examples/nemd/log.30Sep24.g++.1
@@ -0,0 +1,111 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-394-g75f86a68a7-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d NEMD simulation
+
+units           lj
+atom_style      atomic
+dimension       2
+
+lattice         sq2 0.8442
+Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
+region          box prism 0 10 0 8 -0.5 0.5 0 0 0
+create_box      2 box
+Created triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 160 atoms
+  using lattice units in triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+velocity        all create 1.44 87287 loop geom
+
+region          slice block 4 6 INF INF INF INF
+set             region slice type 2
+Setting atom values ...
+  40 settings made for type
+
+pair_style      lj/cut 4.0
+pair_coeff      * * 1.0 1.0
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1
+
+fix             1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
+fix             2 all deform 1 xy erate 0.01 remap v
+
+#dump           1 all custom 500 dump.nemd id type x y z
+
+#dump           2 all image 100 image.*.jpg type type adiam 1.2
+#dump_modify    2 pad 5
+
+#dump           3 all movie 100 movie.mpg type type adiam 1.2
+#dump_modify    3 pad 5
+
+thermo          50
+
+run             1000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.3
+  ghost atom cutoff = 4.3
+  binsize = 2.15, bins = 8 6 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1.44          -2.6548731      0             -1.2238731      1.9354912      189.52855    
+        50   0.97904822    -2.1934929      0             -1.2205637      5.0001562      189.52855    
+       100   0.96423603    -2.1711413      0             -1.2129318      5.3040025      189.52855    
+       150   0.96430794    -2.153062       0             -1.194781       5.3988945      189.52855    
+       200   1.056585      -2.2379316      0             -1.1879503      5.0007883      189.52855    
+       250   1.0183256     -2.1921531      0             -1.1801921      5.5370076      189.52855    
+       300   0.96855552    -2.140465       0             -1.177963       5.7188412      189.52855    
+       350   1.0115567     -2.1883272      0             -1.1830927      5.4437104      189.52855    
+       400   0.93743103    -2.1230826      0             -1.1915105      5.7059909      189.52855    
+       450   1.1120368     -2.3041274      0             -1.1990408      4.646396       189.52855    
+       500   0.99611106    -2.2039016      0             -1.2140162      5.1526658      189.52855    
+       550   1.1075519     -2.3349751      0             -1.2343453      4.0671355      189.52855    
+       600   1.0550783     -2.3126484      0             -1.2641644      4.5423735      189.52855    
+       650   0.98516169    -2.2664919      0             -1.2874875      4.8365475      189.52855    
+       700   0.97899201    -2.2815136      0             -1.3086403      4.5415389      189.52855    
+       750   1.0107776     -2.3375258      0             -1.3330656      4.3655082      189.52855    
+       800   0.97711804    -2.3221241      0             -1.3511131      4.2153988      189.52855    
+       850   0.8984454     -2.258341       0             -1.3655108      4.6759265      189.52855    
+       900   0.85409237    -2.2157566      0             -1.3670024      5.0180073      189.52855    
+       950   0.90195434    -2.2500988      0             -1.3537817      4.8189466      189.52855    
+      1000   1.0047283     -2.3359434      0             -1.3374947      4.0788763      189.52855    
+Loop time of 0.0331477 on 1 procs for 1000 steps with 160 atoms
+
+Performance: 13032596.122 tau/day, 30168.047 timesteps/s, 4.827 Matom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.017584   | 0.017584   | 0.017584   |   0.0 | 53.05
+Neigh   | 0.0080996  | 0.0080996  | 0.0080996  |   0.0 | 24.43
+Comm    | 0.0010864  | 0.0010864  | 0.0010864  |   0.0 |  3.28
+Output  | 9.9819e-05 | 9.9819e-05 | 9.9819e-05 |   0.0 |  0.30
+Modify  | 0.0057062  | 0.0057062  | 0.0057062  |   0.0 | 17.21
+Other   |            | 0.0005715  |            |       |  1.72
+
+Nlocal:            160 ave         160 max         160 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            271 ave         271 max         271 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:           3881 ave        3881 max        3881 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3881
+Ave neighs/atom = 24.25625
+Neighbor list builds = 106
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/nemd/log.30Sep24.g++.4 b/examples/nemd/log.30Sep24.g++.4
new file mode 100644
index 0000000000..e101d68406
--- /dev/null
+++ b/examples/nemd/log.30Sep24.g++.4
@@ -0,0 +1,111 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-394-g75f86a68a7-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d NEMD simulation
+
+units           lj
+atom_style      atomic
+dimension       2
+
+lattice         sq2 0.8442
+Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
+region          box prism 0 10 0 8 -0.5 0.5 0 0 0
+create_box      2 box
+Created triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
+  2 by 2 by 1 MPI processor grid
+create_atoms    1 box
+Created 160 atoms
+  using lattice units in triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+velocity        all create 1.44 87287 loop geom
+
+region          slice block 4 6 INF INF INF INF
+set             region slice type 2
+Setting atom values ...
+  40 settings made for type
+
+pair_style      lj/cut 4.0
+pair_coeff      * * 1.0 1.0
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1
+
+fix             1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
+fix             2 all deform 1 xy erate 0.01 remap v
+
+#dump           1 all custom 500 dump.nemd id type x y z
+
+#dump           2 all image 100 image.*.jpg type type adiam 1.2
+#dump_modify    2 pad 5
+
+#dump           3 all movie 100 movie.mpg type type adiam 1.2
+#dump_modify    3 pad 5
+
+thermo          50
+
+run             1000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.3
+  ghost atom cutoff = 4.3
+  binsize = 2.15, bins = 8 6 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1.44          -2.6548731      0             -1.2238731      1.9354912      189.52855    
+        50   0.97904822    -2.1934929      0             -1.2205637      5.0001562      189.52855    
+       100   0.96423603    -2.1711413      0             -1.2129318      5.3040025      189.52855    
+       150   0.96430794    -2.153062       0             -1.194781       5.3988945      189.52855    
+       200   1.056585      -2.2379316      0             -1.1879503      5.0007883      189.52855    
+       250   1.0183256     -2.1921531      0             -1.1801921      5.5370076      189.52855    
+       300   0.96855552    -2.140465       0             -1.177963       5.7188412      189.52855    
+       350   1.0115567     -2.1883272      0             -1.1830927      5.4437104      189.52855    
+       400   0.93743103    -2.1230826      0             -1.1915105      5.7059909      189.52855    
+       450   1.1120368     -2.3041274      0             -1.1990408      4.646396       189.52855    
+       500   0.99611106    -2.2039016      0             -1.2140162      5.1526658      189.52855    
+       550   1.1075519     -2.3349751      0             -1.2343453      4.0671355      189.52855    
+       600   1.0550783     -2.3126484      0             -1.2641644      4.5423735      189.52855    
+       650   0.98516169    -2.2664919      0             -1.2874875      4.8365475      189.52855    
+       700   0.97899201    -2.2815136      0             -1.3086403      4.5415389      189.52855    
+       750   1.0107776     -2.3375258      0             -1.3330656      4.3655082      189.52855    
+       800   0.97711804    -2.3221241      0             -1.3511131      4.2153988      189.52855    
+       850   0.8984454     -2.258341       0             -1.3655108      4.6759265      189.52855    
+       900   0.85409237    -2.2157566      0             -1.3670024      5.0180073      189.52855    
+       950   0.90195434    -2.2500988      0             -1.3537817      4.8189466      189.52855    
+      1000   1.0047283     -2.3359434      0             -1.3374947      4.0788763      189.52855    
+Loop time of 0.0158907 on 4 procs for 1000 steps with 160 atoms
+
+Performance: 27185684.597 tau/day, 62929.825 timesteps/s, 10.069 Matom-step/s
+98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0044606  | 0.004562   | 0.0047619  |   0.2 | 28.71
+Neigh   | 0.0023154  | 0.0023979  | 0.002494   |   0.1 | 15.09
+Comm    | 0.0051743  | 0.0054807  | 0.0056638  |   0.3 | 34.49
+Output  | 7.5535e-05 | 8.9889e-05 | 0.00012988 |   0.0 |  0.57
+Modify  | 0.002223   | 0.0023624  | 0.0026372  |   0.3 | 14.87
+Other   |            | 0.0009979  |            |       |  6.28
+
+Nlocal:             40 ave          42 max          38 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Nghost:          163.5 ave         166 max         162 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:         970.25 ave        1016 max         942 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 3881
+Ave neighs/atom = 24.25625
+Neighbor list builds = 106
+Dangerous builds = 0
+Total wall time: 0:00:00

From 53914162a7240bc9f3d7f292448c4105b1109ce2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Oct 2024 00:24:40 -0400
Subject: [PATCH 158/336] rename log file to match expected naming scheme

---
 examples/nemd/{log.30Sep24.g++.1 => log.30Sep24.nemd.g++.1} | 0
 examples/nemd/{log.30Sep24.g++.4 => log.30Sep24.nemd.g++.4} | 0
 2 files changed, 0 insertions(+), 0 deletions(-)
 rename examples/nemd/{log.30Sep24.g++.1 => log.30Sep24.nemd.g++.1} (100%)
 rename examples/nemd/{log.30Sep24.g++.4 => log.30Sep24.nemd.g++.4} (100%)

diff --git a/examples/nemd/log.30Sep24.g++.1 b/examples/nemd/log.30Sep24.nemd.g++.1
similarity index 100%
rename from examples/nemd/log.30Sep24.g++.1
rename to examples/nemd/log.30Sep24.nemd.g++.1
diff --git a/examples/nemd/log.30Sep24.g++.4 b/examples/nemd/log.30Sep24.nemd.g++.4
similarity index 100%
rename from examples/nemd/log.30Sep24.g++.4
rename to examples/nemd/log.30Sep24.nemd.g++.4

From 75d3566a699ce7efe5f2d4fe3f4b11b6d090803e Mon Sep 17 00:00:00 2001
From: Chris Knight <knight@aurora-uan-0012.hostmgmt.cm.aurora.alcf.anl.gov>
Date: Wed, 2 Oct 2024 15:35:33 +0000
Subject: [PATCH 159/336] move brownian to KOKKOS directory

---
 src/{USER-SUMAN => KOKKOS}/pair_brownian_kokkos.cpp | 0
 src/{USER-SUMAN => KOKKOS}/pair_brownian_kokkos.h   | 0
 2 files changed, 0 insertions(+), 0 deletions(-)
 rename src/{USER-SUMAN => KOKKOS}/pair_brownian_kokkos.cpp (100%)
 rename src/{USER-SUMAN => KOKKOS}/pair_brownian_kokkos.h (100%)

diff --git a/src/USER-SUMAN/pair_brownian_kokkos.cpp b/src/KOKKOS/pair_brownian_kokkos.cpp
similarity index 100%
rename from src/USER-SUMAN/pair_brownian_kokkos.cpp
rename to src/KOKKOS/pair_brownian_kokkos.cpp
diff --git a/src/USER-SUMAN/pair_brownian_kokkos.h b/src/KOKKOS/pair_brownian_kokkos.h
similarity index 100%
rename from src/USER-SUMAN/pair_brownian_kokkos.h
rename to src/KOKKOS/pair_brownian_kokkos.h

From 0f8b8254245590b393ab38ad45fdd4aa40d26a0d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Oct 2024 19:43:43 -0400
Subject: [PATCH 160/336] fix up spelling issues in CTIP

---
 doc/src/pair_coul.rst                       | 25 +++++++++++----------
 doc/utils/sphinx-config/false_positives.txt |  2 ++
 2 files changed, 15 insertions(+), 12 deletions(-)

diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst
index cccdd46694..17e9358754 100644
--- a/doc/src/pair_coul.rst
+++ b/doc/src/pair_coul.rst
@@ -182,16 +182,17 @@ coulomb styles in :doc:`hybrid pair styles <pair_hybrid>`.
 
 .. versionadded:: TBD
 
-Style *coul/ctip* computes the Coulomb interations as described in
+Style *coul/ctip* computes the Coulomb interactions as described in
 :ref:`Plummer <Plummer1>`. It uses the the damped shifted model as in
-style *coul/dsf* but is further extended to the second derivative of
-the potential and incorporates empirical charge shielding meant to
-approximate the more expensive Coulomb integrals used in style *coul/streitz*.
-More details can be found in the referenced paper. Like the style *coul/streitz*,
-style *coul/ctip* is a variable charge potential and must be hybridized
-with a short-range potential via the :doc:`pair_style hybrid/overlay <pair_hybrid>`
-command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
-<fix_qeq>` command. For example:
+style *coul/dsf* but is further extended to the second derivative of the
+potential and incorporates empirical charge shielding meant to
+approximate the more expensive Coulomb integrals used in style
+*coul/streitz*.  More details can be found in the referenced paper. Like
+the style *coul/streitz*, style *coul/ctip* is a variable charge
+potential and must be hybridized with a short-range potential via the
+:doc:`pair_style hybrid/overlay <pair_hybrid>` command. Charge
+equilibration must be performed with the :doc:`fix qeq/ctip <fix_qeq>`
+command. For example:
 
 .. code-block:: LAMMPS
 
@@ -200,9 +201,9 @@ command. Charge equilibration must be performed with the :doc:`fix qeq/ctip
    pair_coeff * * coul/ctip NiO.ctip Ni O
    fix 1 all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
 
-See the examples/ctip directory for an example input script using the CTIP
-potential. An Ni-O CTIP and EAM/FS parametrization are included for use with
-the example.
+See the examples/ctip directory for an example input script using the
+CTIP potential. An Ni-O CTIP and EAM/FS parameterization are included
+for use with the example.
 
 ----------
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 70d6b4e323..2754e4bb1c 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -639,6 +639,7 @@ cstyle
 csvr
 ctest
 ctilde
+ctip
 ctrl
 ctrn
 ctypes
@@ -3664,6 +3665,7 @@ Tanmoy
 Tartakovsky
 taskset
 taubi
+Tavenner
 taylor
 tb
 tchain

From 7e02951fc4d152e41501987b44717830ff9fd101 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Oct 2024 21:48:54 -0400
Subject: [PATCH 161/336] disable making functions in libfmt consteval with
 C++20 and beyond

---
 src/fmt/core.h | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/src/fmt/core.h b/src/fmt/core.h
index 6a53b8c52c..8515f57ff0 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -219,7 +219,15 @@
 #  define FMT_UNICODE !FMT_MSC_VERSION
 #endif
 
+// LAMMPS customization.
+// Our use of libfmt is not compatible with making its calls consteval.
+// Revise this customization (and the corresponding code) after we have
+// updated the minimum C++ standard requirement to C++20.
 #ifndef FMT_CONSTEVAL
+# define FMT_CONSTEVAL
+#endif
+
+#if 0  // FMT_CONSTEVAL
 #  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) && \
        (!defined(__apple_build_version__) ||                     \
         __apple_build_version__ >= 14000029L) &&                 \

From e4aedfda8529f5739840fbc470e401cf947244a4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 2 Oct 2024 21:56:15 -0400
Subject: [PATCH 162/336] add test for C++20 compatibility

---
 .github/workflows/check-cpp20.yml | 92 +++++++++++++++++++++++++++++++
 1 file changed, 92 insertions(+)
 create mode 100644 .github/workflows/check-cpp20.yml

diff --git a/.github/workflows/check-cpp20.yml b/.github/workflows/check-cpp20.yml
new file mode 100644
index 0000000000..d9dd7754b0
--- /dev/null
+++ b/.github/workflows/check-cpp20.yml
@@ -0,0 +1,92 @@
+# GitHub action to build LAMMPS on Linux with gcc and C++20
+name: "Check for C++20 Compatibility"
+
+on:
+  push:
+    branches:
+      - develop
+  pull_request:
+    branches:
+      - develop
+
+  workflow_dispatch:
+
+jobs:
+  build:
+    name: Build with C++20 support enabled
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-latest
+    env:
+      CCACHE_DIR: ${{ github.workspace }}/.ccache
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+      with:
+        fetch-depth: 2
+
+    - name: Install extra packages
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y ccache \
+                                libeigen3-dev \
+                                libcurl4-openssl-dev \
+                                mold \
+                                mpi-default-bin \
+                                mpi-default-dev \
+                                ninja-build \
+                                python3-dev
+
+    - name: Create Build Environment
+      run: mkdir build
+
+    - name: Set up ccache
+      uses: actions/cache@v4
+      with:
+        path: ${{ env.CCACHE_DIR }}
+        key: linux-cpp20-ccache-${{ github.sha }}
+        restore-keys: linux-cpp20-ccache-
+
+    - name: Building LAMMPS via CMake
+      shell: bash
+      run: |
+        ccache -z
+        python3 -m venv linuxenv
+        source linuxenv/bin/activate
+        python3 -m pip install numpy
+        python3 -m pip install pyyaml
+        cmake -S cmake -B build \
+              -C cmake/presets/most.cmake \
+              -C cmake/presets/kokkos-openmp.cmake \
+              -D CMAKE_CXX_COMPILER=g++ \
+              -D CMAKE_C_COMPILER=gcc \
+              -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
+              -D CMAKE_C_COMPILER_LAUNCHER=ccache \
+              -D CMAKE_BUILD_TYPE=Debug \
+              -D CMAKE_CXX_FLAGS_DEBUG="-Og -g" \
+              -D CMAKE_CXX_STANDARD=20 \
+              -D DOWNLOAD_POTENTIALS=off \
+              -D BUILD_MPI=on \
+              -D BUILD_SHARED_LIBS=on \
+              -D BUILD_TOOLS=off \
+              -D ENABLE_TESTING=off \
+              -D MLIAP_ENABLE_ACE=on \
+              -D MLIAP_ENABLE_PYTHON=off \
+              -D PKG_AWPMD=on \
+              -D PKG_GPU=on \
+              -D GPU_API=opencl \
+              -D PKG_KOKKOS=on \
+              -D PKG_LATBOLTZ=on \
+              -D PKG_MDI=on \
+              -D PKG_MANIFOLD=on \
+              -D PKG_ML-PACE=on \
+              -D PKG_ML-RANN=off \
+              -D PKG_MOLFILE=on \
+              -D PKG_RHEO=on \
+              -D PKG_PTM=on \
+              -D PKG_PYTHON=on \
+              -D PKG_QTB=on \
+              -D PKG_SMTBQ=on \
+              -G Ninja
+        cmake --build build
+        ccache -s

From 299e0bafff6bc0640cec6e98ed3072d45286283c Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 05:38:20 +0000
Subject: [PATCH 163/336] revert deform refactor to only sync when needed

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

diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index af9c154876..0a0ce895e5 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -55,7 +55,7 @@ void FixDeformKokkos::pre_exchange()
 
 void FixDeformKokkos::end_of_step()
 {
-  atomKK->sync(Host,ALL_MASK);
+  if (remapflag == Domain::X_REMAP) atomKK->sync(Host,ALL_MASK);
   FixDeform::end_of_step();
-  atomKK->modified(Host,ALL_MASK);
+  if (remapflag == Domain::X_REMAP) atomKK->modified(Host,ALL_MASK);
 }

From adebe773d0f546a74e3dec5c45111b4019338082 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Oct 2024 07:26:04 -0400
Subject: [PATCH 164/336] bump check to C++23 and rename workflow file

---
 .../workflows/{check-cpp20.yml => check-cpp23.yml}   | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)
 rename .github/workflows/{check-cpp20.yml => check-cpp23.yml} (89%)

diff --git a/.github/workflows/check-cpp20.yml b/.github/workflows/check-cpp23.yml
similarity index 89%
rename from .github/workflows/check-cpp20.yml
rename to .github/workflows/check-cpp23.yml
index d9dd7754b0..2cd53f2208 100644
--- a/.github/workflows/check-cpp20.yml
+++ b/.github/workflows/check-cpp23.yml
@@ -1,5 +1,5 @@
-# GitHub action to build LAMMPS on Linux with gcc and C++20
-name: "Check for C++20 Compatibility"
+# GitHub action to build LAMMPS on Linux with gcc and C++23
+name: "Check for C++23 Compatibility"
 
 on:
   push:
@@ -13,7 +13,7 @@ on:
 
 jobs:
   build:
-    name: Build with C++20 support enabled
+    name: Build with C++23 support enabled
     if: ${{ github.repository == 'lammps/lammps' }}
     runs-on: ubuntu-latest
     env:
@@ -44,8 +44,8 @@ jobs:
       uses: actions/cache@v4
       with:
         path: ${{ env.CCACHE_DIR }}
-        key: linux-cpp20-ccache-${{ github.sha }}
-        restore-keys: linux-cpp20-ccache-
+        key: linux-cpp23-ccache-${{ github.sha }}
+        restore-keys: linux-cpp23-ccache-
 
     - name: Building LAMMPS via CMake
       shell: bash
@@ -58,13 +58,13 @@ jobs:
         cmake -S cmake -B build \
               -C cmake/presets/most.cmake \
               -C cmake/presets/kokkos-openmp.cmake \
+              -D CMAKE_CXX_STANDARD=23 \
               -D CMAKE_CXX_COMPILER=g++ \
               -D CMAKE_C_COMPILER=gcc \
               -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
               -D CMAKE_C_COMPILER_LAUNCHER=ccache \
               -D CMAKE_BUILD_TYPE=Debug \
               -D CMAKE_CXX_FLAGS_DEBUG="-Og -g" \
-              -D CMAKE_CXX_STANDARD=20 \
               -D DOWNLOAD_POTENTIALS=off \
               -D BUILD_MPI=on \
               -D BUILD_SHARED_LIBS=on \

From a9dd61f62e10685267828abd1bf8753d93175e32 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Oct 2024 07:38:44 -0400
Subject: [PATCH 165/336] detect C++23 standard

---
 src/platform.cpp | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/platform.cpp b/src/platform.cpp
index efed301db7..71b2035c81 100644
--- a/src/platform.cpp
+++ b/src/platform.cpp
@@ -314,8 +314,10 @@ std::string platform::os_info()
 
 std::string platform::cxx_standard()
 {
-#if __cplusplus > 202002L
-  return "newer than C++20";
+#if __cplusplus > 202302L
+  return "newer than C++23";
+#elif __cplusplus == 202302L
+  return "C++23";
 #elif __cplusplus == 202002L
   return "C++20";
 #elif __cplusplus == 201703L

From 28d02cf2ab63813a34349d083ba71a01684b1b7c Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 15:32:03 +0000
Subject: [PATCH 166/336] remove _NO_RANDOM debug from brownian styles

---
 src/COLLOID/pair_brownian.cpp       | 44 ++++-------------------------
 src/KOKKOS/pair_brownian_kokkos.cpp | 39 +++----------------------
 2 files changed, 10 insertions(+), 73 deletions(-)

diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index 87733911d6..e1ef7ceb87 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -42,8 +42,6 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace MathSpecial;
 
-//#define _NO_RANDOM
-
 /* ---------------------------------------------------------------------- */
 
 PairBrownian::PairBrownian(LAMMPS *lmp) : Pair(lmp)
@@ -72,10 +70,6 @@ PairBrownian::~PairBrownian()
 
 void PairBrownian::compute(int eflag, int vflag)
 {
-#ifdef _NO_RANDOM
-  printf("Warning:: PairBrownian::compute()  Random numbers all set to 0.5\n");
-#endif
-  
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fx, fy, fz, tx, ty, tz;
   double rsq, r, h_sep, radi;
@@ -160,18 +154,6 @@ void PairBrownian::compute(int eflag, int vflag)
 
     // FLD contribution to force and torque due to isotropic terms
 
-#ifdef _NO_RANDOM
-    if (flagfld) {
-      f[i][0] += prethermostat * sqrt(R0) * 0.5;
-      f[i][1] += prethermostat * sqrt(R0) * 0.5;
-      f[i][2] += prethermostat * sqrt(R0) * 0.5;
-      if (flaglog) {
-        torque[i][0] += prethermostat * sqrt(RT0) * 0.5;
-        torque[i][1] += prethermostat * sqrt(RT0) * 0.5;
-        torque[i][2] += prethermostat * sqrt(RT0) * 0.5;
-      }
-    }
-#else
     if (flagfld) {
       f[i][0] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
       f[i][1] += prethermostat * sqrt(R0) * (random->uniform() - 0.5);
@@ -182,7 +164,6 @@ void PairBrownian::compute(int eflag, int vflag)
         torque[i][2] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
       }
     }
-#endif
     
     if (!flagHI) continue;
 
@@ -226,11 +207,7 @@ void PairBrownian::compute(int eflag, int vflag)
 
         // generate a random number
 
-#ifdef _NO_RANDOM
-        randr = 0.5;
-#else
         randr = random->uniform() - 0.5;
-#endif
 
         // contribution due to Brownian motion
 
@@ -255,19 +232,14 @@ void PairBrownian::compute(int eflag, int vflag)
 
           // force in each of the two directions
 
-#ifdef _NO_RANDOM
-	  randr = 0.5;
-#else
           randr = random->uniform() - 0.5;
-#endif
           fx += Fbmag * randr * p2[0];
           fy += Fbmag * randr * p2[1];
           fz += Fbmag * randr * p2[2];
 
-#ifndef _NO_RANDOM
           randr = random->uniform() - 0.5;
-#endif
-          fx += Fbmag * randr * p3[0];
+          
+	  fx += Fbmag * randr * p3[0];
           fy += Fbmag * randr * p3[1];
           fz += Fbmag * randr * p3[2];
         }
@@ -329,19 +301,15 @@ void PairBrownian::compute(int eflag, int vflag)
 
           // force in each direction
 
-#ifdef _NO_RANDOM
-	  randr = 0.5;
-#else
           randr = random->uniform() - 0.5;
-#endif
-          tx = Fbmag * randr * p2[0];
+          
+	  tx = Fbmag * randr * p2[0];
           ty = Fbmag * randr * p2[1];
           tz = Fbmag * randr * p2[2];
 
-#ifndef _NO_RANDOM
           randr = random->uniform() - 0.5;
-#endif
-          tx += Fbmag * randr * p3[0];
+          
+	  tx += Fbmag * randr * p3[0];
           ty += Fbmag * randr * p3[1];
           tz += Fbmag * randr * p3[2];
 
diff --git a/src/KOKKOS/pair_brownian_kokkos.cpp b/src/KOKKOS/pair_brownian_kokkos.cpp
index 421fd9666d..a35c7e1fec 100644
--- a/src/KOKKOS/pair_brownian_kokkos.cpp
+++ b/src/KOKKOS/pair_brownian_kokkos.cpp
@@ -43,8 +43,6 @@ using namespace MathSpecialKokkos;
 
 enum { EDGE, CONSTANT, VARIABLE };
 
-//#define _NO_RANDOM
-
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
@@ -108,10 +106,6 @@ void PairBrownianKokkos<DeviceType>::init_style()
 template<class DeviceType>
 void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 {
-#ifdef _NO_RANDOM
-  printf("Warning:: PairBrownian::compute()  Random numbers all set to 0.5\n");
-#endif
-  
   eflag = eflag_in;
   vflag = vflag_in;
 
@@ -301,18 +295,6 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
   F_FLOAT torquey_i = 0.0;
   F_FLOAT torquez_i = 0.0;
   
-#ifdef _NO_RANDOM
-  if (FLAGFLD) {
-    fx_i = prethermostat * sqrt(R0) * 0.5;
-    fy_i = prethermostat * sqrt(R0) * 0.5;
-    fz_i = prethermostat * sqrt(R0) * 0.5;
-    if (flaglog) {
-      torquex_i = prethermostat * sqrt(RT0) * 0.5;
-      torquey_i = prethermostat * sqrt(RT0) * 0.5;
-      torquez_i = prethermostat * sqrt(RT0) * 0.5;
-    }
-  }
-#else
   if (FLAGFLD) {
     fx_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
     fy_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
@@ -323,7 +305,6 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
       torquez_i = prethermostat * sqrt(RT0) * (rand_gen.drand() - 0.5);
     }
   }
-#endif
 
   if (flagHI) {
     
@@ -366,11 +347,7 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 	
 	// generate a random number
 
-#ifdef _NO_RANDOM
-	LMP_FLOAT randr = 0.5;
-#else
    	LMP_FLOAT randr = rand_gen.drand() - 0.5;
-#endif
 	
 	// contribution due to Brownian motion
 	
@@ -395,18 +372,14 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 	  
 	  // force in each of the two directions
 
-#ifdef _NO_RANDOM
-	  randr = 0.5;
-#else
 	  randr = rand_gen.drand() - 0.5;
-#endif
+	  
 	  fx += Fbmag * randr * p2[0];
 	  fy += Fbmag * randr * p2[1];
 	  fz += Fbmag * randr * p2[2];
 
-#ifndef _NO_RANDOM
 	  randr = rand_gen.drand() - 0.5;
-#endif
+	  
 	  fx += Fbmag * randr * p3[0];
 	  fy += Fbmag * randr * p3[1];
 	  fz += Fbmag * randr * p3[2];
@@ -464,18 +437,14 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 	  
 	  // force in each direction
 
-#ifdef _NO_RANDOM
-	  randr = 0.5;
-#else
 	  randr = rand_gen.drand() - 0.5;
-#endif
+	  
 	  tx = Fbmag * randr * p2[0];
 	  ty = Fbmag * randr * p2[1];
 	  tz = Fbmag * randr * p2[2];
 
-#ifndef _NO_RANDOM
 	  randr = rand_gen.drand() - 0.5;
-#endif
+	  
 	  tx += Fbmag * randr * p3[0];
 	  ty += Fbmag * randr * p3[1];
 	  tz += Fbmag * randr * p3[2];

From 1d2ef17786d30e62f62826751f47317b07e63fd6 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 15:35:30 +0000
Subject: [PATCH 167/336] remove white space changes

---
 src/COLLOID/pair_brownian.cpp | 10 +---------
 1 file changed, 1 insertion(+), 9 deletions(-)

diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index e1ef7ceb87..9eecffac21 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -93,7 +93,6 @@ void PairBrownian::compute(int eflag, int vflag)
 
   // This section of code adjusts R0/RT0/RS0 if necessary due to changes
   // in the volume fraction as a result of fix deform or moving walls
-  
   double dims[3], wallcoord;
   if (flagVF)                             // Flag for volume fraction corrections
     if (flagdeform || flagwall == 2) {    // Possible changes in volume fraction
@@ -136,12 +135,10 @@ void PairBrownian::compute(int eflag, int vflag)
 
   prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
   prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
-  
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
-  
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     xtmp = x[i][0];
@@ -164,7 +161,6 @@ void PairBrownian::compute(int eflag, int vflag)
         torque[i][2] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
       }
     }
-    
     if (!flagHI) continue;
 
     for (jj = 0; jj < jnum; jj++) {
@@ -238,7 +234,6 @@ void PairBrownian::compute(int eflag, int vflag)
           fz += Fbmag * randr * p2[2];
 
           randr = random->uniform() - 0.5;
-          
 	  fx += Fbmag * randr * p3[0];
           fy += Fbmag * randr * p3[1];
           fz += Fbmag * randr * p3[2];
@@ -249,7 +244,6 @@ void PairBrownian::compute(int eflag, int vflag)
         fx = vxmu2f * fx;
         fy = vxmu2f * fy;
         fz = vxmu2f * fz;
-	
         // sum to total force
 
         f[i][0] -= fx;
@@ -302,13 +296,11 @@ void PairBrownian::compute(int eflag, int vflag)
           // force in each direction
 
           randr = random->uniform() - 0.5;
-          
 	  tx = Fbmag * randr * p2[0];
           ty = Fbmag * randr * p2[1];
           tz = Fbmag * randr * p2[2];
 
           randr = random->uniform() - 0.5;
-          
 	  tx += Fbmag * randr * p3[0];
           ty += Fbmag * randr * p3[1];
           tz += Fbmag * randr * p3[2];
@@ -331,7 +323,7 @@ void PairBrownian::compute(int eflag, int vflag)
       }
     }
   }
-    
+ 
   if (vflag_fdotr) virial_fdotr_compute();
 }
 

From 8ef30fe05b3d2e10ccc8f8c3782cc63a2d4634fb Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 15:39:09 +0000
Subject: [PATCH 168/336] remove white space changes

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

diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index 9eecffac21..8c5db10a8b 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -93,6 +93,7 @@ void PairBrownian::compute(int eflag, int vflag)
 
   // This section of code adjusts R0/RT0/RS0 if necessary due to changes
   // in the volume fraction as a result of fix deform or moving walls
+
   double dims[3], wallcoord;
   if (flagVF)                             // Flag for volume fraction corrections
     if (flagdeform || flagwall == 2) {    // Possible changes in volume fraction
@@ -135,10 +136,12 @@ void PairBrownian::compute(int eflag, int vflag)
 
   prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
   prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
+
   inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
+
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     xtmp = x[i][0];
@@ -161,6 +164,7 @@ void PairBrownian::compute(int eflag, int vflag)
         torque[i][2] += prethermostat * sqrt(RT0) * (random->uniform() - 0.5);
       }
     }
+
     if (!flagHI) continue;
 
     for (jj = 0; jj < jnum; jj++) {
@@ -296,12 +300,12 @@ void PairBrownian::compute(int eflag, int vflag)
           // force in each direction
 
           randr = random->uniform() - 0.5;
-	  tx = Fbmag * randr * p2[0];
+          tx = Fbmag * randr * p2[0];
           ty = Fbmag * randr * p2[1];
           tz = Fbmag * randr * p2[2];
 
           randr = random->uniform() - 0.5;
-	  tx += Fbmag * randr * p3[0];
+          tx += Fbmag * randr * p3[0];
           ty += Fbmag * randr * p3[1];
           tz += Fbmag * randr * p3[2];
 
@@ -318,12 +322,12 @@ void PairBrownian::compute(int eflag, int vflag)
           }
         }
 
-	if (evflag)
-	  ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, -fx, -fy, -fz, delx, dely, delz);
+        if (evflag)
+          ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, -fx, -fy, -fz, delx, dely, delz);
       }
     }
   }
- 
+
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
@@ -431,7 +435,7 @@ void PairBrownian::coeff(int narg, char **arg)
 ------------------------------------------------------------------------- */
 
 void PairBrownian::init_style()
-{  
+{
   if (!atom->radius_flag) error->all(FLERR, "Pair brownian requires atom attribute radius");
 
   // if newton off, forces between atoms ij will be double computed

From 47e8093e07f73a698febea474a421a86900fd3bd Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 15:41:10 +0000
Subject: [PATCH 169/336] remove white space changes

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

diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index 8c5db10a8b..b0a12fdbae 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -238,7 +238,7 @@ void PairBrownian::compute(int eflag, int vflag)
           fz += Fbmag * randr * p2[2];
 
           randr = random->uniform() - 0.5;
-	  fx += Fbmag * randr * p3[0];
+          fx += Fbmag * randr * p3[0];
           fy += Fbmag * randr * p3[1];
           fz += Fbmag * randr * p3[2];
         }
@@ -248,7 +248,8 @@ void PairBrownian::compute(int eflag, int vflag)
         fx = vxmu2f * fx;
         fy = vxmu2f * fy;
         fz = vxmu2f * fz;
-        // sum to total force
+
+	// sum to total force
 
         f[i][0] -= fx;
         f[i][1] -= fy;

From b7d529d945cbae75bab7e8d1df49c3535720ebfd Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 15:41:43 +0000
Subject: [PATCH 170/336] remove white space changes

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

diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index b0a12fdbae..885a7f6b97 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -249,7 +249,7 @@ void PairBrownian::compute(int eflag, int vflag)
         fy = vxmu2f * fy;
         fz = vxmu2f * fz;
 
-	// sum to total force
+        // sum to total force
 
         f[i][0] -= fx;
         f[i][1] -= fy;

From 5fe5fc0b10e8bbf3c4b22fc4e51cd465679514b2 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 15:43:26 +0000
Subject: [PATCH 171/336] remove old logic

---
 src/KOKKOS/npair_kokkos.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 927cd4b8a5..4fec623c5d 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -1438,7 +1438,6 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeGPU(typename Kokkos::TeamP
     for (int k = 0; k < nstencil; k++) {
       const int jbin = ibin + stencil[k];
 
-      //if (ibin == jbin) continue;
       if (HalfNeigh && Newton && !Tri && (ibin == jbin)) continue;
 
       bincount_current = c_bincount[jbin];

From 0edf9d42b00ab59ad7b44cc42e87b6b3513f333a Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 15:46:44 +0000
Subject: [PATCH 172/336] remove white space changes

---
 src/KOKKOS/pair_gran_hooke_history_kokkos.cpp | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 6ed338f1f0..5c84032bb9 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -163,12 +163,12 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_firstshear = fix_historyKK->k_firstvalue.template view<DeviceType>();
 
   Kokkos::deep_copy(d_firsttouch,0);
-  
+ 
   EV_FLOAT ev;
 
   if (neighflag == HALF) {
     if (force->newton_pair) {
-      if (vflag_either) { // VFLAG == 1
+      if (vflag_either) {
         if (shearupdate) {
           Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALF,1,1,1>>(0,inum),*this, ev);
         } else {
@@ -198,7 +198,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     }
   } else { // HALFTHREAD
     if (force->newton_pair) {
-      if (vflag_either) { // VFLAG == 0
+      if (vflag_either) {
         if (shearupdate) {
           Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALFTHREAD,1,1,1>>(0,inum),*this, ev);
         } else {
@@ -227,7 +227,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
       }
     }
   }
-  
+
   if (eflag_atom) {
     k_eatom.template modify<DeviceType>();
     k_eatom.template sync<LMPHostType>();
@@ -241,7 +241,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     virial[4] += ev.v[4];
     virial[5] += ev.v[5];
   }
-  
+
   if (vflag_atom) {
     k_vatom.template modify<DeviceType>();
     k_vatom.template sync<LMPHostType>();
@@ -300,7 +300,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
     const LMP_FLOAT jmass = rmass[j];
     const LMP_FLOAT jrad = radius[j];
     const LMP_FLOAT radsum = irad + jrad;
-      
+
     // check for touching neighbors
 
     if (rsq >= radsum * radsum) {
@@ -422,7 +422,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
     fx_i += fx;
     fy_i += fy;
     fz_i += fz;
-    
+ 
     F_FLOAT tor1 = rinv * (dely*fs3 - delz*fs2);
     F_FLOAT tor2 = rinv * (delz*fs1 - delx*fs3);
     F_FLOAT tor3 = rinv * (delx*fs2 - dely*fs1);

From a0f09a42bfd08e862bb5c528334113a2b3608b27 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 15:48:12 +0000
Subject: [PATCH 173/336] remove lubricate/Simple ; not ready for primetime

---
 src/KOKKOS/pair_gran_hooke_history_kokkos.cpp |   4 +-
 src/USER-SUMAN/pair_lubricate_Simple.cpp      | 422 ----------
 src/USER-SUMAN/pair_lubricate_Simple.h        |  71 --
 .../pair_lubricate_Simple_kokkos.cpp          | 749 ------------------
 src/USER-SUMAN/pair_lubricate_Simple_kokkos.h | 130 ---
 5 files changed, 2 insertions(+), 1374 deletions(-)
 delete mode 100644 src/USER-SUMAN/pair_lubricate_Simple.cpp
 delete mode 100644 src/USER-SUMAN/pair_lubricate_Simple.h
 delete mode 100644 src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
 delete mode 100644 src/USER-SUMAN/pair_lubricate_Simple_kokkos.h

diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 5c84032bb9..50fcd7c054 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -163,7 +163,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_firstshear = fix_historyKK->k_firstvalue.template view<DeviceType>();
 
   Kokkos::deep_copy(d_firsttouch,0);
- 
+
   EV_FLOAT ev;
 
   if (neighflag == HALF) {
@@ -422,7 +422,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
     fx_i += fx;
     fy_i += fy;
     fz_i += fz;
- 
+
     F_FLOAT tor1 = rinv * (dely*fs3 - delz*fs2);
     F_FLOAT tor2 = rinv * (delz*fs1 - delx*fs3);
     F_FLOAT tor3 = rinv * (delx*fs2 - dely*fs1);
diff --git a/src/USER-SUMAN/pair_lubricate_Simple.cpp b/src/USER-SUMAN/pair_lubricate_Simple.cpp
deleted file mode 100644
index 49cc2d6024..0000000000
--- a/src/USER-SUMAN/pair_lubricate_Simple.cpp
+++ /dev/null
@@ -1,422 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-http://lammps.sandia.gov, Sandia National Laboratories
-Steve Plimpton, sjplimp@sandia.gov
-
-Copyright (2003) Sandia Corporation.  Under the terms of Contract
-DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-certain rights in this software.  This software is distributed under
-the GNU General Public License.
-
-See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
-   Contributing authors: Randy Schunk (SNL)
-   Amit Kumar and Michael Bybee (UIUC)
-   Dave Heine (Corning), polydispersity
-   ------------------------------------------------------------------------- */
-/* Modified by Ranga on 27/05/2017 from the GRM formulation
-   given by Kim and Karilla, Microhydrodynamics  */
-
-#include <math.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include <string.h>
-#include "pair_lubricate_Simple.h"
-#include "atom.h"
-#include "atom_vec.h"
-#include "comm.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "domain.h"
-#include "modify.h"
-#include "fix.h"
-#include "fix_deform.h"
-#include "memory.h"
-#include "random_mars.h"
-#include "fix_wall.h"
-#include "input.h"
-#include "variable.h"
-#include "math_const.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-// same as fix_deform.cpp
-
-enum{NO_REMAP,X_REMAP,V_REMAP};
-
-
-// same as fix_wall.cpp
-
-enum{EDGE,CONSTANT,VARIABLE};
-
-/* ---------------------------------------------------------------------- */
-
-PairLubricateSimple::PairLubricateSimple(LAMMPS *lmp) : PairLubricate(lmp)
-{
-  no_virial_fdotr_compute = 1;
-}
-
-/* ---------------------------------------------------------------------- */
-
-PairLubricateSimple::~PairLubricateSimple()
-{
-  if (copymode) return;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void PairLubricateSimple::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz;
-  double rsq,r,h_sep,beta0,beta1,radi,radj;
-  double vr1,vr2,vr3,vnnr,vn1,vn2,vn3;
-  double vt1,vt2,vt3;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  double lamda[3],vstream[3];
-  
-  double vxmu2f = force->vxmu2f;
-  
-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = vflag_fdotr = 0;
-  
-  double **x = atom->x;
-  double **v = atom->v;
-  double **f = atom->f;
-  double **omega = atom->omega;
-  double **torque = atom->torque;
-  double *radius = atom->radius;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
-  int newton_pair = force->newton_pair;
-  
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-  
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-    radi = radius[i];
-    
-    // Drag contribution to force and torque due to isotropic terms
-    // Drag contribution to stress from isotropic RS0
-    
-    if (flagfld) {
-
-      domain->x2lamda(x[i],lamda);
-      double *h_rate = domain->h_rate;
-      double *h_ratelo = domain->h_ratelo;
-      vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] +
-	h_rate[4]*lamda[2] + h_ratelo[0];
-      vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1];
-      vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2];
-      
-      
-      R0  = 6.0*MY_PI*mu;
-      RT0 = 8.0*MY_PI*mu;
-      RS0 = 20.0/3.0*MY_PI*mu;
-      
-      f[i][0] += vxmu2f*R0*radi*(vstream[0]-v[i][0]);
-      f[i][1] += vxmu2f*R0*radi*(vstream[1]-v[i][1]);
-      f[i][2] += vxmu2f*R0*radi*(vstream[2]-v[i][2]);
-      
-      const double radi3 = radi*radi*radi;
-      
-      torque[i][0] -= vxmu2f*RT0*radi3*(omega[i][0]+0.5*h_rate[3]/domain->zprd);
-      torque[i][1] -= vxmu2f*RT0*radi3*(omega[i][1]-0.5*h_rate[4]/domain->zprd);
-      torque[i][2] -= vxmu2f*RT0*radi3*(omega[i][2]+0.5*h_rate[5]/domain->yprd);
-      
-      // Ef = (grad(vstream) + (grad(vstream))^T) / 2
-      // set Ef from h_rate in strain units
-      if(shearing){
-	Ef[0][0] = h_rate[0]/domain->xprd;
-	Ef[1][1] = h_rate[1]/domain->yprd;
-	Ef[2][2] = h_rate[2]/domain->zprd;
-	Ef[0][1] = Ef[1][0] = 0.5 * h_rate[5]/domain->yprd;
-	Ef[0][2] = Ef[2][0] = 0.5 * h_rate[4]/domain->zprd;
-	Ef[1][2] = Ef[2][1] = 0.5 * h_rate[3]/domain->zprd;
-	
-	if (vflag_either) {
-	  double vRS0 = -vxmu2f* RS0*radi3;
-	  v_tally_tensor(i,i,nlocal,newton_pair,
-	   		 vRS0*Ef[0][0],vRS0*Ef[1][1],vRS0*Ef[2][2],
-	   		 vRS0*Ef[0][1],vRS0*Ef[0][2],vRS0*Ef[1][2]);
-	}
-      }
-
-    }
-
-    if (!flagHI)continue;
-    
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      jtype = type[j];
-      radj = atom->radius[j];
-      double radsum = radi+radj; //Sum of two particle's radii
-      
-      if (rsq < cutsq[itype][jtype] and rsq < (1.45*1.45*radsum*radsum) ) {
-	r = sqrt(rsq);
-
-	// scalar resistances XA and YA
-	
-	h_sep = r - radsum;
-	
-	// if less than the minimum gap use the minimum gap instead
-	
-	if (r < cut_inner[itype][jtype]*radsum) //Scaled inner cutoff by particle radii
-	  h_sep = cut_inner[itype][jtype]*radsum - radsum;
-	
-	double hinv,lhinv,XA11=0.0,YA11=0.0,YB11=0.0,YC12=0.0,ws[3],wd[3],nx,ny,nz;
-	ws[0] = (omega[i][0]+omega[j][0])/2.0;
-	ws[1] = (omega[i][1]+omega[j][1])/2.0;
-	ws[2] = (omega[i][2]+omega[j][2])/2.0;
-	
-	wd[0] = (omega[i][0]-omega[j][0])/2.0;
-	wd[1] = (omega[i][1]-omega[j][1])/2.0;
-	wd[2] = (omega[i][2]-omega[j][2])/2.0;
-	
-	nx=-delx/r;ny=-dely/r;nz=-delz/r;
-	
-	
-	hinv=(radi+radj)/(2.0*h_sep);
-	lhinv=log(hinv);
-	
-	if(lhinv < 0) error->all(FLERR,"Using pair lubricate with cutoff problem: log(1/h) is negative");
-	
-	beta0=radj/radi;
-	beta1=1.0+beta0;
-	
-	double b0p2,b1p2,b1p3,mupradi;
-	b0p2=beta0*beta0;
-	b1p2=beta1*beta1;
-	b1p3=beta1*b1p2;
-	mupradi=mu*MY_PI*radi;
-	
-	// scalar resistances
-	if (flaglog) {
-	  XA11=6.0*mupradi*( hinv*2.0*b0p2 + lhinv*beta0*(1.0+ 7.0*beta0+ b0p2 )/5.0 )/b1p3;
-	  YA11=1.6*mupradi*lhinv*beta0*(2.0+beta0+2.0*b0p2)/b1p3;
-	  YB11=-0.8*mupradi*radi*lhinv*beta0*(4.0+beta0)/b1p2;
-	  YC12=0.8*mupradi*radi*radi*lhinv*b0p2/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
-	} 
-	else  XA11=12.0*mupradi*hinv*b0p2/b1p3;
-	
-	
-	
-	/*
-	  if (flaglog) {
-	  XA11=6.0*MY_PI*mu*radi*( hinv*2.0*pow(beta0,2.0) + lhinv*beta0*(1.0+ 7.0*beta0+ beta0*beta0)/5.0 )/pow(beta1,3.0);
-	  YA11=1.6*MY_PI*mu*radi*lhinv*beta0*(2.0+beta0+2.0*beta0*beta0)/pow(beta1,3.0);
-	  YB11=-0.8*MY_PI*mu*radi*radi*lhinv*beta0*(4.0+beta0)/(beta1*beta1);
-	  YC12=0.8*MY_PI*mu*pow(radi,3.0)*lhinv*beta0*beta0/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
-	  } 
-	  else  XA11=12*MY_PI*mu*radi*hinv*pow(beta0,2.0)/pow(beta1,3.0);
-	*/
-	// Relative velocity components U^2-U^1
-	vr1 = v[j][0] - v[i][0];
-	vr2 = v[j][1] - v[i][1];
-	vr3 = v[j][2] - v[i][2];
-	
-	// normal component (vr.n)n
-	
-	vnnr = vr1*nx + vr2*ny + vr3*nz;
-	vn1 = vnnr*nx;
-	vn2 = vnnr*ny;
-	vn3 = vnnr*nz;
-	
-	// tangential component vr - (vr.n)n
-	
-	vt1 = vr1 - vn1;
-	vt2 = vr2 - vn2;
-	vt3 = vr3 - vn3;
-	
-	// force due to squeeze type motion
-	//f=XA11 nn dot vr
-	fx  = XA11*vn1;
-	fy  = XA11*vn2;
-	fz  = XA11*vn3;
-	
-	
-	// force due to all shear kind of motions
-	
-	if (flaglog) {
-	  double ybfac=(1.0-beta0*(1.0+4.0*beta0)/(4.0+beta0))*YB11;
-	  //f+=YA11*vt1-(r1+r2)*YA11*ws cross n + ybfac* wd cross n
-	  fx = fx + YA11*(vt1-(radi+radj)*(ws[1]*nz-ws[2]*ny))+ybfac*(wd[1]*nz-wd[2]*ny);
-	  fy = fy + YA11*(vt2-(radi+radj)*(ws[2]*nx-ws[0]*nz))+ybfac*(wd[2]*nx-wd[0]*nz);
-	  fz = fz + YA11*(vt3-(radi+radj)*(ws[0]*ny-ws[1]*nx))+ybfac*(wd[0]*ny-wd[1]*nx);
-	}
-	
-	// scale forces for appropriate units
-	
-	fx *= vxmu2f;
-	fy *= vxmu2f;
-	fz *= vxmu2f;
-	
-	// add to total force
-	
-	f[i][0] += fx;
-	f[i][1] += fy;
-	f[i][2] += fz;
-
-	if(newton_pair || j < nlocal) {
-	  f[j][0] -= fx;
-	  f[j][1] -= fy;
-	  f[j][2] -= fz;
-	}
-	
-	// torque due to this force
-	
-	if (flaglog) {
-	  double wsdotn,wddotn;
-	  wsdotn=ws[0]*nx+ws[1]*ny+ws[2]*nz;
-	  wddotn=wd[0]*nx+wd[1]*ny+wd[2]*nz;
-	  
-	  //squeeze+shear+pump contributions to torque
-	  //YB11*(vr cross n + (r1+r2)* tang(ws)) +YC12*(1-4/beta)*tang(wd)
-	  double tx = YB11*(vr2*nz -vr3*ny + (radi+radj)*(ws[0]-wsdotn*nx));
-	  double ty = YB11*(vr3*nx -vr1*nz + (radi+radj)*(ws[1]-wsdotn*ny));
-	  double tz = YB11*(vr1*ny -vr2*nx + (radi+radj)*(ws[2]-wsdotn*nz));
-
-	  double ttx = YC12*(wd[0]-wddotn*nx);
-	  double tty = YC12*(wd[1]-wddotn*ny);
-	  double ttz = YC12*(wd[2]-wddotn*nz);
-	  
-	  torque[i][0] += vxmu2f * (tx + ttx);
-	  torque[i][1] += vxmu2f * (ty + tty);
-	  torque[i][2] += vxmu2f * (tz + ttz);
-
-	  if(newton_pair || j < nlocal) {
-	    torque[j][0] += vxmu2f * (tx - ttx);
-	    torque[j][1] += vxmu2f * (ty - tty);
-	    torque[j][2] += vxmu2f * (tz - ttz);
-	  }
-	}
-	
-	// set j = nlocal so that only I gets tallied
-	
-	if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,fx,fy,fz,delx,dely,delz);
-	//
-	//Add up stresslet for particle i
-	//v_tally_tensor(i,nlocal,nlocal,newton_pair,fx*delx,fy*dely,fz*delz,
-	//0.5*(fx*dely+fy*delx),0.5*(fx*delz+fz*delx),0.5*(fy*delz+fz*dely));
-	
-      }
-    }
-
-  }
-  
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-   ------------------------------------------------------------------------- */
-
-void PairLubricateSimple::init_style()
-{
-  if (force->newton_pair == 1)
-    error->all(FLERR,"Pair lubricate/poly requires newton pair off");
-  if (comm->ghost_velocity == 0)
-    error->all(FLERR,
-	       "Pair lubricate/poly requires ghost atoms store velocity");
-  if (!atom->radius_flag)
-    error->all(FLERR,"Pair lubricate/poly requires atom attribute radius");
-  
-  // ensure all particles are finite-size
-  // for pair hybrid, should limit test to types using the pair style
-  
-  double *radius = atom->radius;
-  int nlocal = atom->nlocal;
-  
-  for (int i = 0; i < nlocal; i++)
-    if (radius[i] == 0.0)
-      error->one(FLERR,"Pair lubricate/poly requires extended particles");
-  
-  // CHRIS:: IMPORTANT :: support for half list was added
-  //neighbor->add_request(this, NeighConst::REQ_FULL);
-  neighbor->add_request(this);
-  
-  // set the isotropic constants that depend on the volume fraction
-  // vol_T = total volume
-  
-  // check for fix deform, if exists it must use "remap v"
-  // If box will change volume, set appropriate flag so that volume
-  // and v.f. corrections are re-calculated at every step.
-  
-  // Ranga: Volume fraction correction unnecessary for our purposes
-  // if available volume is different from box volume
-  // due to walls, set volume appropriately; if walls will
-  // move, set appropriate flag so that volume and v.f. corrections
-  // are re-calculated at every step.
-  
-  shearing = flagdeform = flagwall = 0;
-  for (int i = 0; i < modify->nfix; i++){
-    if (strcmp(modify->fix[i]->style,"deform") == 0 || strcmp(modify->fix[i]->style,"deform/kk") == 0) {
-      shearing = flagdeform = 1;
-      if (((FixDeform *) modify->fix[i])->remapflag != V_REMAP)
-	error->all(FLERR,"Using pair lubricate with inconsistent "
-		   "fix deform remap option");
-    }
-    if (strstr(modify->fix[i]->style,"wall") != NULL) {
-      if (flagwall)
-	error->all(FLERR,
-		   "Cannot use multiple fix wall commands with "
-		   "pair lubricate/poly");
-      flagwall = 1; // Walls exist
-      wallfix = (FixWall *) modify->fix[i];
-      if (wallfix->xflag) flagwall = 2; // Moving walls exist
-    }
-    
-    if (strstr(modify->fix[i]->style,"wall") != NULL){
-      flagwall = 1; // Walls exist
-      if (((FixWall *) modify->fix[i])->xflag ) {
-	flagwall = 2; // Moving walls exist
-	wallfix = (FixWall *) modify->fix[i];
-      }
-    }
-  }
-  
-  // check for fix deform, if exists it must use "remap v"
-  
-  shearing = 0; // then why set it above??
-  for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"deform") == 0 || strcmp(modify->fix[i]->style,"deform/kk") == 0) {
-      shearing = 1;
-      if (((FixDeform *) modify->fix[i])->remapflag != V_REMAP)
-	error->all(FLERR,"Using pair lubricate/poly with inconsistent "
-		   "fix deform remap option");
-    }
-  
-  // set Ef = 0 since used whether shearing or not
-  
-  Ef[0][0] = Ef[0][1] = Ef[0][2] = 0.0;
-  Ef[1][0] = Ef[1][1] = Ef[1][2] = 0.0;
-  Ef[2][0] = Ef[2][1] = Ef[2][2] = 0.0;
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays; overiding here so Kokkos can overide
-   ------------------------------------------------------------------------- */
-
-void PairLubricateSimple::allocate()
-{
-  PairLubricate::allocate();
-}
diff --git a/src/USER-SUMAN/pair_lubricate_Simple.h b/src/USER-SUMAN/pair_lubricate_Simple.h
deleted file mode 100644
index 46f7019b92..0000000000
--- a/src/USER-SUMAN/pair_lubricate_Simple.h
+++ /dev/null
@@ -1,71 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(lubricate/Simple,PairLubricateSimple)
-
-#else
-
-#ifndef LMP_PAIR_LUBRICATE_SIMPLE_H
-#define LMP_PAIR_LUBRICATE_SIMPLE_H
-
-#include "pair_lubricate.h"
-
-namespace LAMMPS_NS {
-
-class PairLubricateSimple : public PairLubricate {
- public:
-  PairLubricateSimple(class LAMMPS *);
-  ~PairLubricateSimple() override;
-  void compute(int, int);
-  void init_style();
-  void allocate() override;
-};
-
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Pair lubricate/poly requires newton pair off
-
-Self-explanatory.
-
-E: Pair lubricate/poly requires ghost atoms store velocity
-
-Use the comm_modify vel yes command to enable this.
-
-E: Pair lubricate/poly requires atom style sphere
-
-Self-explanatory.
-
-E: Pair lubricate/poly requires extended particles
-
-One of the particles has radius 0.0.
-
-E: Using pair lubricate with inconsistent fix deform remap option
-
-Must use remap v option with fix deform with this pair style.
-
-E: Cannot use multiple fix wall commands with pair lubricate/poly
-
-Self-explanatory.
-
-E: Using pair lubricate/poly with inconsistent fix deform remap option
-
-If fix deform is used, the remap v option is required.
-
-*/
diff --git a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
deleted file mode 100644
index a8f71d639c..0000000000
--- a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.cpp
+++ /dev/null
@@ -1,749 +0,0 @@
-// clang-format off
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "pair_lubricate_Simple_kokkos.h"
-
-#include "atom_kokkos.h"
-#include "atom_masks.h"
-#include "domain_kokkos.h"
-#include "error.h"
-#include "fix.h"
-#include "fix_wall.h"
-#include "force.h"
-#include "input.h"
-#include "kokkos.h"
-#include "math_const.h"
-#include "math_special_kokkos.h"
-#include "memory_kokkos.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "neighbor.h"
-#include "respa.h"
-#include "update.h"
-#include "variable.h"
-
-#include <cstring>
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-using namespace MathSpecialKokkos;
-
-// same as fix_wall.cpp
-
-enum { EDGE, CONSTANT, VARIABLE };
-
-//#define _NO_RANDOM
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-PairLubricateSimpleKokkos<DeviceType>::PairLubricateSimpleKokkos(LAMMPS *lmp) : PairLubricateSimple(lmp)
-{
-  respa_enable = 0;
-
-  kokkosable = 1;
-  atomKK = (AtomKokkos *) atom;
-  domainKK = (DomainKokkos *) domain;
-  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = X_MASK | V_MASK | F_MASK | OMEGA_MASK | TORQUE_MASK | TYPE_MASK | VIRIAL_MASK | RADIUS_MASK;
-  datamask_modify = F_MASK | TORQUE_MASK | VIRIAL_MASK;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-PairLubricateSimpleKokkos<DeviceType>::~PairLubricateSimpleKokkos()
-{
-  if (copymode) return;
-
-  if (allocated) {
-    memoryKK->destroy_kokkos(k_vatom,vatom);
-    memoryKK->destroy_kokkos(k_cut_inner,cut_inner);
-    memoryKK->destroy_kokkos(k_cutsq,cutsq);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairLubricateSimpleKokkos<DeviceType>::init_style()
-{
-  PairLubricateSimple::init_style();
-
-  // error if rRESPA with inner levels
-
-  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
-    int respa = 0;
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-    if (respa)
-      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
-  }
-
-  // adjust neighbor list request for KOKKOS
-
-  neighflag = lmp->kokkos->neighflag;
-  auto request = neighbor->find_request(this);
-  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
-                           !std::is_same_v<DeviceType,LMPDeviceType>);
-  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairLubricateSimpleKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
-{ 
-  eflag = eflag_in;
-  vflag = vflag_in;
-
-  if (neighflag == FULL) no_virial_fdotr_compute = 1;
-
-  ev_init(eflag,vflag,0);
-  
-  // reallocate per-atom arrays if necessary
-
-  if (vflag_atom) {
-    memoryKK->destroy_kokkos(k_vatom,vatom);
-    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
-    d_vatom = k_vatom.view<DeviceType>();
-  }
-
-  atomKK->sync(execution_space,datamask_read);
-  k_cutsq.template sync<DeviceType>();
-  k_cut_inner.template sync<DeviceType>();
-  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
-  else atomKK->modified(execution_space,F_MASK | TORQUE_MASK);
-
-  x = atomKK->k_x.view<DeviceType>();
-  c_x = atomKK->k_x.view<DeviceType>();
-  v = atomKK->k_v.view<DeviceType>();
-  f = atomKK->k_f.view<DeviceType>();
-  omega = atomKK->k_omega.view<DeviceType>();
-  torque = atomKK->k_torque.view<DeviceType>();
-  type = atomKK->k_type.view<DeviceType>();
-  radius = atomKK->k_radius.view<DeviceType>();
-  nlocal = atom->nlocal;
-  nall = atom->nlocal + atom->nghost;
-  newton_pair = force->newton_pair;
-  vxmu2f = force->vxmu2f;
-
-  // loop over neighbors of my atoms
-
-  int inum = list->inum;
-  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
-  d_numneigh = k_list->d_numneigh;
-  d_neighbors = k_list->d_neighbors;
-  d_ilist = k_list->d_ilist;
-
-  copymode = 1;
-
-  // FLD contribution to force  & torque
-
-  R0  = 6.0*MY_PI*mu;
-  RT0 = 8.0*MY_PI*mu;
-  RS0 = 20.0/3.0*MY_PI*mu;
-
-  h_rate = domainKK->h_rate;
-  h_ratelo = domainKK->h_ratelo;
-
-  xprd = domainKK->xprd;
-  yprd = domainKK->yprd;
-  zprd = domainKK->zprd;
-  
-  if(flagfld) {
-
-    if(shearing) {
-      double *h_rate = domainKK->h_rate;
-      Ef[0][0] = h_rate[0]/xprd;
-      Ef[1][1] = h_rate[1]/yprd;
-      Ef[2][2] = h_rate[2]/zprd;
-      Ef[0][1] = Ef[1][0] = 0.5 * h_rate[5]/yprd;
-      Ef[0][2] = Ef[2][0] = 0.5 * h_rate[4]/zprd;
-      Ef[1][2] = Ef[2][1] = 0.5 * h_rate[3]/zprd;
-      // needs to be a k_Ef
-    }
-    
-    EV_FLOAT ev;
-
-    domainKK->x2lamda(atom->nlocal);
-    if(shearing && vflag_either) {
-      if (neighflag == HALF) {
-	if(newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALF, 1, 1> >(0,nlocal),*this,ev);
-	else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALF, 0, 1> >(0,nlocal),*this,ev);
-      } else if (neighflag == HALFTHREAD) {
-	if(newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALFTHREAD, 1, 1> >(0,nlocal),*this,ev);
-	else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALFTHREAD, 0, 1> >(0,nlocal),*this,ev);
-      } else if (neighflag == FULL) {
-	if(newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<FULL, 1, 1> >(0,nlocal),*this,ev);
-	else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<FULL, 0, 1> >(0,nlocal),*this,ev);
-      }      
-    } else { // value of NEWTON_PAIR not used, so just 0
-      if (neighflag == HALF) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALF, 0, 0> >(0,nlocal),*this);
-      else if (neighflag == HALFTHREAD) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<HALFTHREAD, 0, 0> >(0,nlocal),*this);
-      else if (neighflag == FULL) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleComputeFLD<FULL, 0, 0> >(0,nlocal),*this);
-    }
-    domainKK->lamda2x(atom->nlocal);
-
-    if (vflag_global) {
-      virial[0] += ev.v[0];
-      virial[1] += ev.v[1];
-      virial[2] += ev.v[2];
-      virial[3] += ev.v[3];
-      virial[4] += ev.v[4];
-      virial[5] += ev.v[5];
-    }
-
-  }
-
-  EV_FLOAT ev;
-
-  if(flagHI) {
-  
-    if (flagfld) { // FLAGFLD == 1
-      if (vflag_either) { // VFLAG == 1
-	if (neighflag == HALF) {
-	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,1,1,1> >(0,inum),*this,ev);
-	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,0,1,1> >(0,inum),*this,ev);
-	} else if (neighflag == HALFTHREAD) {
-	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,1,1,1> >(0,inum),*this,ev);
-	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,0,1,1> >(0,inum),*this,ev);
-	} else if (neighflag == FULL) {
-	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,1,1,1> >(0,inum),*this,ev);
-	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,0,1,1> >(0,inum),*this,ev);
-	}
-      } else {  // VFLAG==0
-	if (neighflag == HALF) {
-	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,1,0,1> >(0,inum),*this);
-	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,0,0,1> >(0,inum),*this);
-	} else if (neighflag == HALFTHREAD) {
-	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,1,0,1> >(0,inum),*this);
-	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,0,0,1> >(0,inum),*this);
-	} else if (neighflag == FULL) {
-	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,1,0,1> >(0,inum),*this);
-	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,0,0,1> >(0,inum),*this);
-	}
-      }
-    } else { // FLAGFLD == 0
-      if (evflag) { // VFLAG== 1
-	if (neighflag == HALF) {
-	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,1,1,0> >(0,inum),*this,ev);
-	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,0,1,0> >(0,inum),*this,ev);
-	} else if (neighflag == HALFTHREAD) {
-	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,1,1,0> >(0,inum),*this,ev);
-	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,0,1,0> >(0,inum),*this,ev);
-	} else if (neighflag == FULL) {
-	  if (newton_pair) Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,1,1,0> >(0,inum),*this,ev);
-	  else Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,0,1,0> >(0,inum),*this,ev);
-	}
-      } else { // VFLAG == 0
-	if (neighflag == HALF) {
-	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,1,0,0> >(0,inum),*this);
-	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALF,0,0,0> >(0,inum),*this);
-	} else if (neighflag == HALFTHREAD) {
-	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,1,0,0> >(0,inum),*this);
-	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<HALFTHREAD,0,0,0> >(0,inum),*this);
-	} else if (neighflag == FULL) {
-	  if (newton_pair) Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,1,0,0> >(0,inum),*this);
-	  else Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairLubricateSimpleCompute<FULL,0,0,0> >(0,inum),*this);
-	}
-      }
-    }
-    
-    if (vflag_global) {
-      virial[0] += ev.v[0];
-      virial[1] += ev.v[1];
-      virial[2] += ev.v[2];
-      virial[3] += ev.v[3];
-      virial[4] += ev.v[4];
-      virial[5] += ev.v[5];
-    }
-
-  } // if(flagHI)
-  
-  if (vflag_atom) {
-    k_vatom.template modify<DeviceType>();
-    k_vatom.template sync<LMPHostType>();
-  }
-  
-  if (vflag_fdotr) pair_virial_fdotr_compute(this);
-
-  copymode = 0;
-}
-
-
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
-KOKKOS_INLINE_FUNCTION
-void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleComputeFLD<NEIGHFLAG, NEWTON_PAIR, SHEARING>, const int ii, EV_FLOAT &ev) const {
-  
-  // The f and torque arrays are atomic for Half/Thread neighbor style
-  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
-  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
-  
-  const int i = d_ilist[ii];
-  const LMP_FLOAT radi = radius[i];
-
-  LMP_FLOAT vstream[3];
-  vstream[0] = h_rate[0]*x(i,0) + h_rate[5]*x(i,1) + h_rate[4]*x(i,2) + h_ratelo[0];
-  vstream[1] = h_rate[1]*x(i,1) + h_rate[3]*x(i,2) + h_ratelo[1];
-  vstream[2] = h_rate[2]*x(i,2) + h_ratelo[2];
-  
-  a_f(i,0) += vxmu2f*R0*radi*(vstream[0]-v(i,0));
-  a_f(i,1) += vxmu2f*R0*radi*(vstream[1]-v(i,1));
-  a_f(i,2) += vxmu2f*R0*radi*(vstream[2]-v(i,2));
-  
-  const LMP_FLOAT radi3 = radi*radi*radi;
-  
-  a_torque(i,0) -= vxmu2f*RT0*radi3*(omega(i,0)+0.5*h_rate[3]/zprd);
-  a_torque(i,1) -= vxmu2f*RT0*radi3*(omega(i,1)-0.5*h_rate[4]/zprd);
-  a_torque(i,2) -= vxmu2f*RT0*radi3*(omega(i,2)+0.5*h_rate[5]/yprd);
-  
-  // Ef = (grad(vstream) + (grad(vstream))^T) / 2
-  // set Ef from h_rate in strain units
-
-  if(SHEARING){
-    double vRS0 = -vxmu2f * RS0*radi3;
-    v_tally_tensor<NEIGHFLAG, NEWTON_PAIR>(ev,i,i,
-  					   vRS0*Ef[0][0],vRS0*Ef[1][1],vRS0*Ef[2][2],
-  					   vRS0*Ef[0][1],vRS0*Ef[0][2],vRS0*Ef[1][2]);
-  }
-
-}
-
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
-KOKKOS_INLINE_FUNCTION
-void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleComputeFLD<NEIGHFLAG,NEWTON_PAIR,SHEARING>, const int ii) const {
-  EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG,NEWTON_PAIR,SHEARING>(TagPairLubricateSimpleComputeFLD<NEIGHFLAG,NEWTON_PAIR,SHEARING>(), ii, ev);
-}
-
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
-KOKKOS_INLINE_FUNCTION
-void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const {
-  
-  // The f and torque arrays are atomic for Half/Thread neighbor style
-  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
-  Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
-  
-  const int i = d_ilist[ii];
-  const X_FLOAT xtmp = x(i,0);
-  const X_FLOAT ytmp = x(i,1);
-  const X_FLOAT ztmp = x(i,2);
-  const int itype = type[i];
-  const LMP_FLOAT radi = radius[i];
-  const int jnum = d_numneigh[i];
-
-  LMP_FLOAT wsx,wsy,wsz;
-  LMP_FLOAT wdx,wdy,wdz;
-  
-  F_FLOAT fx_i = 0.0;
-  F_FLOAT fy_i = 0.0;
-  F_FLOAT fz_i = 0.0;
-  
-  F_FLOAT torquex_i = 0.0;
-  F_FLOAT torquey_i = 0.0;
-  F_FLOAT torquez_i = 0.0;
-    
-  for (int jj = 0; jj < jnum; jj++) {
-    int j = d_neighbors(i,jj);
-    j &= NEIGHMASK;
-    
-    const X_FLOAT delx = xtmp - x(j,0);
-    const X_FLOAT dely = ytmp - x(j,1);
-    const X_FLOAT delz = ztmp - x(j,2);
-    const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
-    const int jtype = type[j];
-    const LMP_FLOAT radj = radius[j];
-
-    double radsum = radi + radj; // Sum of two particle's radii
-      
-    if(rsq < d_cutsq(itype,jtype) && rsq < 1.45*1.45*radsum*radsum) {
-      const LMP_FLOAT r = sqrt(rsq);
-      
-      // scalar resistances XA and YA
-	
-      LMP_FLOAT h_sep = r - radsum;
-	
-      // if less than minimum gap (scaled inner cutoff by particle radii), use minimum gap instead
-	
-      if (r < d_cut_inner(itype,jtype)*radsum) h_sep = d_cut_inner(itype,jtype)*radsum - radsum;
-
-      const LMP_FLOAT wsx = (omega(i,0) + omega(j,0)) * 0.5;
-      const LMP_FLOAT wsy = (omega(i,1) + omega(j,1)) * 0.5;
-      const LMP_FLOAT wsz = (omega(i,2) + omega(j,2)) * 0.5;
-
-      const LMP_FLOAT wdx = (omega(i,0) - omega(j,0)) * 0.5;
-      const LMP_FLOAT wdy = (omega(i,1) - omega(j,1)) * 0.5;
-      const LMP_FLOAT wdz = (omega(i,2) - omega(j,2)) * 0.5;
-
-      const LMP_FLOAT nx = -delx / r;
-      const LMP_FLOAT ny = -dely / r;
-      const LMP_FLOAT nz = -delz / r;
-
-      const LMP_FLOAT hinv = (radi + radj) / (2.0 * h_sep);
-
-      const LMP_FLOAT lhinv = log(hinv);
-      //if(lhinv < 0.0) error->all(FLERR,"Using pair lubricate with cutoff problem: log(1/h) is negative");
-
-      const LMP_FLOAT beta0 = radj / radi;
-      const LMP_FLOAT beta1 = 1.0 + beta0;
-
-      const LMP_FLOAT b0p2 = beta0 * beta0;
-      const LMP_FLOAT b1p2 = beta1 * beta1;
-      const LMP_FLOAT b1p3 = beta1 * b1p2;
-      const LMP_FLOAT mupradi = mu * MY_PI * radi;
-
-      // scalar resistances
-
-      LMP_FLOAT XA11, YA11, YB11, YC12;
-      if(flaglog) {
-	  XA11 = 6.0*mupradi*( hinv*2.0*b0p2 + lhinv*beta0*(1.0+ 7.0*beta0+ b0p2 )/5.0 )/b1p3;
-	  YA11 = 1.6*mupradi*lhinv*beta0*(2.0+beta0+2.0*b0p2)/b1p3;
-	  YB11 = -0.8*mupradi*radi*lhinv*beta0*(4.0+beta0)/b1p2;
-	  YC12 = 0.8*mupradi*radi*radi*lhinv*b0p2/beta1*(1.0-4.0/beta0); //YC12*(1-4/beta0)
-      } else {
-	XA11 = 12.0*mupradi*hinv*b0p2/b1p3;
-      }
-
-      // relative velocity components U^2-U^1
-
-      LMP_FLOAT vr1 = v(j,0) - v(i,0);
-      LMP_FLOAT vr2 = v(j,1) - v(i,1);
-      LMP_FLOAT vr3 = v(j,2) - v(i,2);
-
-      // normal component (vr.n)n
-
-      LMP_FLOAT vnnr = vr1*nx + vr2*ny + vr3*nz;
-      LMP_FLOAT vn1 = vnnr * nx;
-      LMP_FLOAT vn2 = vnnr * ny;
-      LMP_FLOAT vn3 = vnnr * nz;
-
-      // tangential component vr - (vr.n)n
-
-      LMP_FLOAT vt1 = vr1 - vn1;
-      LMP_FLOAT vt2 = vr2 - vn2;
-      LMP_FLOAT vt3 = vr3 - vn3;
-
-      // force due to squeeze type motion : f = XA11 nn dot vr
-      
-      F_FLOAT fx = XA11 * vn1;
-      F_FLOAT fy = XA11 * vn2;
-      F_FLOAT fz = XA11 * vn3;
-
-      // force due to all shear kind of motions
-
-      if(flaglog) {
-	LMP_FLOAT ybfac = (1.0-beta0*(1.0+4.0*beta0)/(4.0+beta0))*YB11;
-	//f+=YA11*vt1-(r1+r2)*YA11*ws cross n + ybfac* wd cross n
-	fx += YA11 * (vt1-(radi+radj)*(wsy*nz-wsz*ny)) + ybfac * (wdy*nz-wdz*ny);
-	fy += YA11 * (vt2-(radi+radj)*(wsz*nx-wsx*nz)) + ybfac * (wdz*nx-wdx*nz);
-	fz += YA11 * (vt3-(radi+radj)*(wsx*ny-wsy*nx)) + ybfac * (wdx*ny-wdy*nx);
-      }
-      
-      // scale forces for appropriate units
-
-      fx *= vxmu2f;
-      fy *= vxmu2f;
-      fz *= vxmu2f;
-	
-      fx_i += fx;
-      fy_i += fy;
-      fz_i += fz;
-
-      if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
-	a_f(j,0) -= fx;
-	a_f(j,1) -= fy;
-	a_f(j,2) -= fz;
-      }
-
-      // torque due to this force
-
-      if (flaglog) {
-
-	LMP_FLOAT wsdotn = wsx*nx + wsy*ny + wsz*nz;
-	LMP_FLOAT wddotn = wdx*nx + wdy*ny + wdz*nz;
-
-	// squeeze+shear+pump contributions to torque
-	
-	//YB11*(vr cross n + (r1+r2)* tang(ws)) +YC12*(1-4/beta)*tang(wd)
-
-	// YB11 & YC12 are not correct if radi != radj, but pair lubricate requires mono-disperse, so ok...
-	
-	F_FLOAT tx = YB11*(vr2*nz -vr3*ny + (radi+radj)*(wsx-wsdotn*nx));
-	F_FLOAT ty = YB11*(vr3*nx -vr1*nz + (radi+radj)*(wsy-wsdotn*ny));
-	F_FLOAT tz = YB11*(vr1*ny -vr2*nx + (radi+radj)*(wsz-wsdotn*nz));
-
-	F_FLOAT ttx = YC12*(wdx-wddotn*nx);
-	F_FLOAT tty = YC12*(wdy-wddotn*ny);
-	F_FLOAT ttz = YC12*(wdz-wddotn*nz);
-	
-	// torque is same on both particles ?
-	
-	torquex_i += vxmu2f * (tx + ttx);
-	torquey_i += vxmu2f * (ty + tty);
-	torquez_i += vxmu2f * (tz + ttz);
-	  
-	if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
-	  a_torque(j,0) += vxmu2f * (tx - ttx);
-	  a_torque(j,1) += vxmu2f * (ty - tty);
-	  a_torque(j,2) += vxmu2f * (tz - ttz);
-	}
-      } // if(flaglog)
-      
-      if (VFLAG) ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, fx, fy, fz, delx, dely, delz);
-      
-    } // if(rsq)
-  } // for(jj)
-  
-  a_f(i,0) += fx_i;
-  a_f(i,1) += fy_i;
-  a_f(i,2) += fz_i;
-  a_torque(i,0) += torquex_i;
-  a_torque(i,1) += torquey_i;
-  a_torque(i,2) += torquez_i;
-}
-
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
-KOKKOS_INLINE_FUNCTION
-void PairLubricateSimpleKokkos<DeviceType>::operator()(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii) const {
-  EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>(), ii, ev);
-}
-
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR>
-KOKKOS_INLINE_FUNCTION
-void PairLubricateSimpleKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT & ev, int i, int j,
-                                                        F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
-                                                        X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
-{
-  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
-
-  const F_FLOAT v0 = delx*fx;
-  const F_FLOAT v1 = dely*fy;
-  const F_FLOAT v2 = delz*fz;
-  const F_FLOAT v3 = delx*fy;
-  const F_FLOAT v4 = delx*fz;
-  const F_FLOAT v5 = dely*fz;
-  
-  if (vflag_global) {
-    if (NEIGHFLAG != FULL) {
-      if (NEWTON_PAIR) { // neigh half, newton on
-	ev.v[0] += v0;
-	ev.v[1] += v1;
-	ev.v[2] += v2;
-	ev.v[3] += v3;
-	ev.v[4] += v4;
-	ev.v[5] += v5;
-      } else { // neigh half, newton off
-	if (i < nlocal) {
-	  ev.v[0] += 0.5*v0;
-	  ev.v[1] += 0.5*v1;
-	  ev.v[2] += 0.5*v2;
-	  ev.v[3] += 0.5*v3;
-	  ev.v[4] += 0.5*v4;
-	  ev.v[5] += 0.5*v5;
-	}
-	if (j < nlocal) {
-	  ev.v[0] += 0.5*v0;
-	  ev.v[1] += 0.5*v1;
-	  ev.v[2] += 0.5*v2;
-	  ev.v[3] += 0.5*v3;
-	  ev.v[4] += 0.5*v4;
-	  ev.v[5] += 0.5*v5;
-	}
-      }
-    } else { //neigh full
-      ev.v[0] += 0.5*v0;
-      ev.v[1] += 0.5*v1;
-      ev.v[2] += 0.5*v2;
-      ev.v[3] += 0.5*v3;
-      ev.v[4] += 0.5*v4;
-      ev.v[5] += 0.5*v5;
-    }
-  }
-  
-  if (vflag_atom) {
-    
-    if (NEIGHFLAG == FULL || NEWTON_PAIR || i < nlocal) {
-      v_vatom(i,0) += 0.5*v0;
-      v_vatom(i,1) += 0.5*v1;
-      v_vatom(i,2) += 0.5*v2;
-      v_vatom(i,3) += 0.5*v3;
-      v_vatom(i,4) += 0.5*v4;
-      v_vatom(i,5) += 0.5*v5;
-    }
-    if (NEIGHFLAG != FULL && (NEWTON_PAIR || j < nlocal)) {
-      v_vatom(j,0) += 0.5*v0;
-      v_vatom(j,1) += 0.5*v1;
-      v_vatom(j,2) += 0.5*v2;
-      v_vatom(j,3) += 0.5*v3;
-      v_vatom(j,4) += 0.5*v4;
-      v_vatom(j,5) += 0.5*v5;
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-template<int NEIGHFLAG, int NEWTON_PAIR>
-KOKKOS_INLINE_FUNCTION
-void PairLubricateSimpleKokkos<DeviceType>::v_tally_tensor(EV_FLOAT & ev, int i, int j,
-							   F_FLOAT vxx, F_FLOAT vyy, F_FLOAT vzz,
-							   F_FLOAT vxy, F_FLOAT vxz, F_FLOAT vyz) const
-{
-  Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
-
-  const F_FLOAT v0 = vxx;
-  const F_FLOAT v1 = vyy;
-  const F_FLOAT v2 = vzz;
-  const F_FLOAT v3 = vxy;
-  const F_FLOAT v4 = vxz;
-  const F_FLOAT v5 = vyz;
-  
-  if (vflag_global) {
-    if (NEIGHFLAG != FULL) {
-      if (NEWTON_PAIR) { // neigh half, newton on
-	ev.v[0] += v0;
-	ev.v[1] += v1;
-	ev.v[2] += v2;
-	ev.v[3] += v3;
-	ev.v[4] += v4;
-	ev.v[5] += v5;
-      } else { // neigh half, newton off
-	if (i < nlocal) {
-	  ev.v[0] += 0.5*v0;
-	  ev.v[1] += 0.5*v1;
-	  ev.v[2] += 0.5*v2;
-	  ev.v[3] += 0.5*v3;
-	  ev.v[4] += 0.5*v4;
-	  ev.v[5] += 0.5*v5;
-	}
-	if (j < nlocal) {
-	  ev.v[0] += 0.5*v0;
-	  ev.v[1] += 0.5*v1;
-	  ev.v[2] += 0.5*v2;
-	  ev.v[3] += 0.5*v3;
-	  ev.v[4] += 0.5*v4;
-	  ev.v[5] += 0.5*v5;
-	}
-      }
-    } else { //neigh full
-      ev.v[0] += 0.5*v0;
-      ev.v[1] += 0.5*v1;
-      ev.v[2] += 0.5*v2;
-      ev.v[3] += 0.5*v3;
-      ev.v[4] += 0.5*v4;
-      ev.v[5] += 0.5*v5;
-    }
-  }
-  
-  if (vflag_atom) {
-    
-    if (NEIGHFLAG == FULL || NEWTON_PAIR || i < nlocal) {
-      v_vatom(i,0) += 0.5*v0;
-      v_vatom(i,1) += 0.5*v1;
-      v_vatom(i,2) += 0.5*v2;
-      v_vatom(i,3) += 0.5*v3;
-      v_vatom(i,4) += 0.5*v4;
-      v_vatom(i,5) += 0.5*v5;
-    }
-    if (NEIGHFLAG != FULL && (NEWTON_PAIR || j < nlocal)) {
-      v_vatom(j,0) += 0.5*v0;
-      v_vatom(j,1) += 0.5*v1;
-      v_vatom(j,2) += 0.5*v2;
-      v_vatom(j,3) += 0.5*v3;
-      v_vatom(j,4) += 0.5*v4;
-      v_vatom(j,5) += 0.5*v5;
-    }
-  }
-}
-
-/* ----------------------------------------------------------------------
-   allocate all arrays
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairLubricateSimpleKokkos<DeviceType>::allocate()
-{  
-  PairLubricateSimple::allocate();
-
-  int n = atom->ntypes;
-  
-  memory->destroy(cutsq);
-  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
-  d_cutsq = k_cutsq.template view<DeviceType>();
-  
-  memory->destroy(cut_inner);
-  memoryKK->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
-  d_cut_inner = k_cut_inner.template view<DeviceType>();
-}
-
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairLubricateSimpleKokkos<DeviceType>::settings(int narg, char **arg)
-{
-  if (narg != 5 && narg != 7) error->all(FLERR, "Illegal pair_style command");
-
-  PairLubricateSimple::settings(narg,arg);
-}
-
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-double PairLubricateSimpleKokkos<DeviceType>::init_one(int i, int j)
-{
-  double cutone = PairLubricateSimple::init_one(i,j);
-  double cutinnerm = cut_inner[i][j];
-
-  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
-  k_cutsq.template modify<LMPHostType>();
-  
-  k_cut_inner.h_view(i,j) = k_cut_inner.h_view(j,i) = cutinnerm;
-  k_cut_inner.template modify<LMPHostType>();
-
-  return cutone;
-}
-
-/* ----------------------------------------------------------------------
-   set coeffs for one or more type pairs
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairLubricateSimpleKokkos<DeviceType>::coeff(int narg, char **arg)
-{
-  PairLubricateSimple::coeff(narg,arg);
-}
-
-namespace LAMMPS_NS {
-template class PairLubricateSimpleKokkos<LMPDeviceType>;
-#ifdef LMP_KOKKOS_GPU
-template class PairLubricateSimpleKokkos<LMPHostType>;
-#endif
-}
diff --git a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h b/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h
deleted file mode 100644
index 144d22412d..0000000000
--- a/src/USER-SUMAN/pair_lubricate_Simple_kokkos.h
+++ /dev/null
@@ -1,130 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-// clang-format off
-PairStyle(lubricate/Simple/kk,PairLubricateSimpleKokkos<LMPDeviceType>);
-PairStyle(lubricate/Simple/kk/device,PairLubricateSimpleKokkos<LMPDeviceType>);
-PairStyle(lubricate/Simple/kk/host,PairLubricateSimpleKokkos<LMPHostType>);
-// clang-format on
-#else
-
-// clang-format off
-#ifndef LMP_PAIR_LUBRICATE_SIMPLE_KOKKOS_H
-#define LMP_PAIR_LUBRICATE_SIMPLE_KOKKOS_H
-
-#include "pair_lubricate_Simple.h"
-#include "pair_kokkos.h"
-#include "kokkos_few.h"
-//#include "kokkos_type.h"
-//#include "kokkos_base.h"
-//#include "Kokkos_Random.hpp"
-#include "comm_kokkos.h"
-
-namespace LAMMPS_NS {
-
-template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
-struct TagPairLubricateSimpleCompute {};
-
-template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
-struct TagPairLubricateSimpleComputeFLD {};
-  
-template<class DeviceType>
-class PairLubricateSimpleKokkos : public PairLubricateSimple {
- public:
-  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
-  typedef DeviceType device_type;
-  typedef ArrayTypes<DeviceType> AT;
-  typedef EV_FLOAT value_type;
-  
-  PairLubricateSimpleKokkos(class LAMMPS *);
-  ~PairLubricateSimpleKokkos() override;
-  void compute(int, int) override;
-  void coeff(int, char **) override;
-  void settings(int, char **) override;
-  void init_style() override;
-  double init_one(int, int) override;
-
-  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
-  KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int, EV_FLOAT &ev) const;
-  template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
-  KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairLubricateSimpleCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int) const;
-
-  template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
-  KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairLubricateSimpleComputeFLD<NEIGHFLAG, NEWTON_PAIR, SHEARING>, const int, EV_FLOAT &ev) const;
- 
-  template<int NEIGHFLAG, int NEWTON_PAIR, int SHEARING>
-  KOKKOS_INLINE_FUNCTION
-  void operator()(TagPairLubricateSimpleComputeFLD<NEIGHFLAG, NEWTON_PAIR, SHEARING>, const int) const;
-  
-  template<int NEIGHFLAG, int NEWTON_PAIR>
-  KOKKOS_INLINE_FUNCTION
-  void ev_tally_xyz(EV_FLOAT &ev, int i, int j,
-                    F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
-                    X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const;
-  
-  template<int NEIGHFLAG, int NEWTON_PAIR>
-  KOKKOS_INLINE_FUNCTION
-  void v_tally_tensor(EV_FLOAT &ev, int i, int j,
-		      F_FLOAT vxx, F_FLOAT vyy, F_FLOAT vzz,
-		      F_FLOAT vxy, F_FLOAT vxz, F_FLOAT vyz) const;
-
- protected:
-  typename AT::t_x_array_randomread x;
-  typename AT::t_x_array c_x;
-  typename AT::t_v_array_randomread v;
-  typename AT::t_v_array_randomread omega;
-  typename AT::t_f_array f;
-  typename AT::t_f_array torque;
-  typename AT::t_int_1d_randomread type;
-  typename AT::t_float_1d_randomread radius;
-  
-  DAT::tdual_virial_array k_vatom;
-  typename AT::t_virial_array d_vatom;
-
-  typename AT::t_neighbors_2d d_neighbors;
-  typename AT::t_int_1d_randomread d_ilist;
-  typename AT::t_int_1d_randomread d_numneigh;
-  
-  int newton_pair;
-  double special_lj[4];
-
-  typename AT::tdual_ffloat_2d k_cutsq;
-  typename AT::t_ffloat_2d d_cutsq;
-  typename AT::tdual_ffloat_2d k_cut_inner;
-  typename AT::t_ffloat_2d d_cut_inner;
-  
-  int neighflag;
-  int nlocal,nall,eflag,vflag;
-  LMP_FLOAT vxmu2f;
-  
-  LMP_FLOAT R0, RT0, RS0;
-  LMP_FLOAT xprd, yprd, zprd;
-  Few<double, 6> h_rate;
-  Few<double, 3> h_ratelo;
-  
-  class DomainKokkos *domainKK;
-  
-  void allocate();
-
-  friend void pair_virial_fdotr_compute<PairLubricateSimpleKokkos>(PairLubricateSimpleKokkos*);
-};
-
-}
-
-#endif
-#endif
-

From 4ee07bcdafdeddb31a7842e823f5b2c5e06250db Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 3 Oct 2024 11:54:26 -0600
Subject: [PATCH 174/336] Recreate dump file for MS-MEAM due to changes to the
 code.

---
 examples/meam/msmeam/README.md      |  4 ++--
 examples/meam/msmeam/dump.msmeam.bu | 28 ++++++++++++++--------------
 2 files changed, 16 insertions(+), 16 deletions(-)

diff --git a/examples/meam/msmeam/README.md b/examples/meam/msmeam/README.md
index dbf569d4b3..a21e35aa12 100644
--- a/examples/meam/msmeam/README.md
+++ b/examples/meam/msmeam/README.md
@@ -1,8 +1,8 @@
-To run Baske's test, do
+To run this test, do
 
     lmp -in in.msmeam
 
-Then 
+Then: 
 
     diff dump.msmeam dump.msmeam.bu
 
diff --git a/examples/meam/msmeam/dump.msmeam.bu b/examples/meam/msmeam/dump.msmeam.bu
index 039f630073..45d17a5228 100644
--- a/examples/meam/msmeam/dump.msmeam.bu
+++ b/examples/meam/msmeam/dump.msmeam.bu
@@ -3,22 +3,22 @@ ITEM: TIMESTEP
 ITEM: NUMBER OF ATOMS
 3
 ITEM: BOX BOUNDS pp pp pp
--4 4
--4 4
--4 4
-ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] 
-1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 
-2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 
-3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 
+-4.0000000000000000e+00 4.0000000000000000e+00
+-4.0000000000000000e+00 4.0000000000000000e+00
+-4.0000000000000000e+00 4.0000000000000000e+00
+ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
+1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0
+2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0
+3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0
 ITEM: TIMESTEP
 1
 ITEM: NUMBER OF ATOMS
 3
 ITEM: BOX BOUNDS pp pp pp
--4 4
--4 4
--4 4
-ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6] 
-1 0 0 0 -131.925 -88.3005 0 22.9153 -2.147e+08 -1.62661e+08 -0 -2.05301e+07 -0 -0 
-2 2.2 0 0 120.809 -0.482171 0 14.7692 -2.12028e+08 -0 -0 403352 -0 -0 
-3 0.3 2.3 0 11.1159 88.7827 0 8.61478 -2.67145e+06 -1.62661e+08 -0 -2.09335e+07 -0 -0 
+-4.0000000000000000e+00 4.0000000000000000e+00
+-4.0000000000000000e+00 4.0000000000000000e+00
+-4.0000000000000000e+00 4.0000000000000000e+00
+ITEM: ATOMS id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
+1 0 0 0 -131.977 -88.3322 0 22.9236 -2.14786e+08 -1.62719e+08 -0 -2.05378e+07 -0 -0
+2 2.2 0 0 120.857 -0.482171 0 14.7745 -2.12113e+08 -0 -0 403352 -0 -0
+3 0.3 2.3 0 11.1201 88.8144 0 8.61773 -2.67245e+06 -1.62719e+08 -0 -2.09411e+07 -0 -0

From 4bf92cc846a10a332904abd576ea7c1cff00d3d6 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 18:35:02 +0000
Subject: [PATCH 175/336] update kokkos install to include brownian

---
 src/KOKKOS/Install.sh | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 31359d4e4a..ee2e8e61fe 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -277,6 +277,8 @@ action npair_trim_kokkos.h
 action pack_kokkos.h pack.h
 action pair_adp_kokkos.cpp pair_adp.cpp
 action pair_adp_kokkos.h pair_adp.h
+action pair_brownian_kokkos.cpp pair_brownian.cpp
+action pair_brownian_kokkos.h pair_brownian.h
 action pair_buck_coul_cut_kokkos.cpp
 action pair_buck_coul_cut_kokkos.h
 action pair_buck_coul_long_kokkos.cpp pair_buck_coul_long.cpp

From fbc6ba4ef4ea1221db2e3d1f628c0791ee716866 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Oct 2024 13:45:00 -0400
Subject: [PATCH 176/336] import libfmt 11.0.1

---
 src/fmt/args.h       |  113 +-
 src/fmt/base.h       | 3091 ++++++++++++++++++++++++++++++++++++++++++
 src/fmt/chrono.h     |  476 +++++--
 src/fmt/color.h      |  191 ++-
 src/fmt/compile.h    |  117 +-
 src/fmt/core.h       | 2966 +---------------------------------------
 src/fmt/format-inl.h |  293 +++-
 src/fmt/format.h     | 1275 ++++++++---------
 src/fmt/os.h         |  168 +--
 src/fmt/ostream.h    |   84 +-
 src/fmt/printf.h     |  235 ++--
 src/fmt/ranges.h     |  490 ++++---
 src/fmt/std.h        |  398 ++++--
 src/fmt/xchar.h      |  148 +-
 src/fmtlib_os.cpp    |   90 +-
 15 files changed, 5401 insertions(+), 4734 deletions(-)
 create mode 100644 src/fmt/base.h

diff --git a/src/fmt/args.h b/src/fmt/args.h
index b77a2d0661..31a60e8faf 100644
--- a/src/fmt/args.h
+++ b/src/fmt/args.h
@@ -8,9 +8,11 @@
 #ifndef FMT_ARGS_H_
 #define FMT_ARGS_H_
 
-#include <functional>  // std::reference_wrapper
-#include <memory>      // std::unique_ptr
-#include <vector>
+#ifndef FMT_MODULE
+#  include <functional>  // std::reference_wrapper
+#  include <memory>      // std::unique_ptr
+#  include <vector>
+#endif
 
 #include "format.h"  // std_string_view
 
@@ -28,15 +30,18 @@ auto unwrap(const std::reference_wrapper<T>& v) -> const T& {
   return static_cast<const T&>(v);
 }
 
-class dynamic_arg_list {
-  // Workaround for clang's -Wweak-vtables. Unlike for regular classes, for
-  // templates it doesn't complain about inability to deduce single translation
-  // unit for placing vtable. So storage_node_base is made a fake template.
-  template <typename = void> struct node {
-    virtual ~node() = default;
-    std::unique_ptr<node<>> next;
-  };
+// node is defined outside dynamic_arg_list to workaround a C2504 bug in MSVC
+// 2022 (v17.10.0).
+//
+// Workaround for clang's -Wweak-vtables. Unlike for regular classes, for
+// templates it doesn't complain about inability to deduce single translation
+// unit for placing vtable. So node is made a fake template.
+template <typename = void> struct node {
+  virtual ~node() = default;
+  std::unique_ptr<node<>> next;
+};
 
+class dynamic_arg_list {
   template <typename T> struct typed_node : node<> {
     T value;
 
@@ -62,14 +67,10 @@ class dynamic_arg_list {
 }  // namespace detail
 
 /**
-  \rst
-  A dynamic version of `fmt::format_arg_store`.
-  It's equipped with a storage to potentially temporary objects which lifetimes
-  could be shorter than the format arguments object.
-
-  It can be implicitly converted into `~fmt::basic_format_args` for passing
-  into type-erased formatting functions such as `~fmt::vformat`.
-  \endrst
+ * A dynamic list of formatting arguments with storage.
+ *
+ * It can be implicitly converted into `fmt::basic_format_args` for passing
+ * into type-erased formatting functions such as `fmt::vformat`.
  */
 template <typename Context>
 class dynamic_format_arg_store
@@ -147,22 +148,20 @@ class dynamic_format_arg_store
   constexpr dynamic_format_arg_store() = default;
 
   /**
-    \rst
-    Adds an argument into the dynamic store for later passing to a formatting
-    function.
-
-    Note that custom types and string types (but not string views) are copied
-    into the store dynamically allocating memory if necessary.
-
-    **Example**::
-
-      fmt::dynamic_format_arg_store<fmt::format_context> store;
-      store.push_back(42);
-      store.push_back("abc");
-      store.push_back(1.5f);
-      std::string result = fmt::vformat("{} and {} and {}", store);
-    \endrst
-  */
+   * Adds an argument into the dynamic store for later passing to a formatting
+   * function.
+   *
+   * Note that custom types and string types (but not string views) are copied
+   * into the store dynamically allocating memory if necessary.
+   *
+   * **Example**:
+   *
+   *     fmt::dynamic_format_arg_store<fmt::format_context> store;
+   *     store.push_back(42);
+   *     store.push_back("abc");
+   *     store.push_back(1.5f);
+   *     std::string result = fmt::vformat("{} and {} and {}", store);
+   */
   template <typename T> void push_back(const T& arg) {
     if (detail::const_check(need_copy<T>::value))
       emplace_arg(dynamic_args_.push<stored_type<T>>(arg));
@@ -171,20 +170,18 @@ class dynamic_format_arg_store
   }
 
   /**
-    \rst
-    Adds a reference to the argument into the dynamic store for later passing to
-    a formatting function.
-
-    **Example**::
-
-      fmt::dynamic_format_arg_store<fmt::format_context> store;
-      char band[] = "Rolling Stones";
-      store.push_back(std::cref(band));
-      band[9] = 'c'; // Changing str affects the output.
-      std::string result = fmt::vformat("{}", store);
-      // result == "Rolling Scones"
-    \endrst
-  */
+   * Adds a reference to the argument into the dynamic store for later passing
+   * to a formatting function.
+   *
+   * **Example**:
+   *
+   *     fmt::dynamic_format_arg_store<fmt::format_context> store;
+   *     char band[] = "Rolling Stones";
+   *     store.push_back(std::cref(band));
+   *     band[9] = 'c'; // Changing str affects the output.
+   *     std::string result = fmt::vformat("{}", store);
+   *     // result == "Rolling Scones"
+   */
   template <typename T> void push_back(std::reference_wrapper<T> arg) {
     static_assert(
         need_copy<T>::value,
@@ -193,10 +190,10 @@ class dynamic_format_arg_store
   }
 
   /**
-    Adds named argument into the dynamic store for later passing to a formatting
-    function. ``std::reference_wrapper`` is supported to avoid copying of the
-    argument. The name is always copied into the store.
-  */
+   * Adds named argument into the dynamic store for later passing to a
+   * formatting function. `std::reference_wrapper` is supported to avoid
+   * copying of the argument. The name is always copied into the store.
+   */
   template <typename T>
   void push_back(const detail::named_arg<char_type, T>& arg) {
     const char_type* arg_name =
@@ -209,19 +206,15 @@ class dynamic_format_arg_store
     }
   }
 
-  /** Erase all elements from the store */
+  /// Erase all elements from the store.
   void clear() {
     data_.clear();
     named_info_.clear();
     dynamic_args_ = detail::dynamic_arg_list();
   }
 
-  /**
-    \rst
-    Reserves space to store at least *new_cap* arguments including
-    *new_cap_named* named arguments.
-    \endrst
-  */
+  /// Reserves space to store at least `new_cap` arguments including
+  /// `new_cap_named` named arguments.
   void reserve(size_t new_cap, size_t new_cap_named) {
     FMT_ASSERT(new_cap >= new_cap_named,
                "Set of arguments includes set of named arguments");
diff --git a/src/fmt/base.h b/src/fmt/base.h
new file mode 100644
index 0000000000..9584029d59
--- /dev/null
+++ b/src/fmt/base.h
@@ -0,0 +1,3091 @@
+// Formatting library for C++ - the base API for char/UTF-8
+//
+// Copyright (c) 2012 - present, Victor Zverovich
+// All rights reserved.
+//
+// For the license information refer to format.h.
+
+#ifndef FMT_BASE_H_
+#define FMT_BASE_H_
+
+#if defined(FMT_IMPORT_STD) && !defined(FMT_MODULE)
+#  define FMT_MODULE
+#endif
+
+#ifndef FMT_MODULE
+#  include <limits.h>  // CHAR_BIT
+#  include <stdio.h>   // FILE
+#  include <string.h>  // strlen
+
+// <cstddef> is also included transitively from <type_traits>.
+#  include <cstddef>      // std::byte
+#  include <type_traits>  // std::enable_if
+#endif
+
+// The fmt library version in the form major * 10000 + minor * 100 + patch.
+#define FMT_VERSION 110002
+
+// Detect compiler versions.
+#if defined(__clang__) && !defined(__ibmxl__)
+#  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
+#else
+#  define FMT_CLANG_VERSION 0
+#endif
+#if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER)
+#  define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__)
+#else
+#  define FMT_GCC_VERSION 0
+#endif
+#if defined(__ICL)
+#  define FMT_ICC_VERSION __ICL
+#elif defined(__INTEL_COMPILER)
+#  define FMT_ICC_VERSION __INTEL_COMPILER
+#else
+#  define FMT_ICC_VERSION 0
+#endif
+#if defined(_MSC_VER)
+#  define FMT_MSC_VERSION _MSC_VER
+#else
+#  define FMT_MSC_VERSION 0
+#endif
+
+// Detect standard library versions.
+#ifdef _GLIBCXX_RELEASE
+#  define FMT_GLIBCXX_RELEASE _GLIBCXX_RELEASE
+#else
+#  define FMT_GLIBCXX_RELEASE 0
+#endif
+#ifdef _LIBCPP_VERSION
+#  define FMT_LIBCPP_VERSION _LIBCPP_VERSION
+#else
+#  define FMT_LIBCPP_VERSION 0
+#endif
+
+#ifdef _MSVC_LANG
+#  define FMT_CPLUSPLUS _MSVC_LANG
+#else
+#  define FMT_CPLUSPLUS __cplusplus
+#endif
+
+// Detect __has_*.
+#ifdef __has_feature
+#  define FMT_HAS_FEATURE(x) __has_feature(x)
+#else
+#  define FMT_HAS_FEATURE(x) 0
+#endif
+#ifdef __has_include
+#  define FMT_HAS_INCLUDE(x) __has_include(x)
+#else
+#  define FMT_HAS_INCLUDE(x) 0
+#endif
+#ifdef __has_cpp_attribute
+#  define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x)
+#else
+#  define FMT_HAS_CPP_ATTRIBUTE(x) 0
+#endif
+
+#define FMT_HAS_CPP14_ATTRIBUTE(attribute) \
+  (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute))
+
+#define FMT_HAS_CPP17_ATTRIBUTE(attribute) \
+  (FMT_CPLUSPLUS >= 201703L && FMT_HAS_CPP_ATTRIBUTE(attribute))
+
+// Detect C++14 relaxed constexpr.
+#ifdef FMT_USE_CONSTEXPR
+// Use the provided definition.
+#elif FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L
+// GCC only allows throw in constexpr since version 6:
+// https://gcc.gnu.org/bugzilla/show_bug.cgi?id=67371.
+#  define FMT_USE_CONSTEXPR 1
+#elif FMT_ICC_VERSION
+#  define FMT_USE_CONSTEXPR 0  // https://github.com/fmtlib/fmt/issues/1628
+#elif FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912
+#  define FMT_USE_CONSTEXPR 1
+#else
+#  define FMT_USE_CONSTEXPR 0
+#endif
+#if FMT_USE_CONSTEXPR
+#  define FMT_CONSTEXPR constexpr
+#else
+#  define FMT_CONSTEXPR
+#endif
+
+// Detect consteval, C++20 constexpr extensions and std::is_constant_evaluated.
+// LAMMPS customization. Using consteval is not compatible with how we use libfmt
+#if 1
+#  define FMT_USE_CONSTEVAL 0
+#elif !defined(__cpp_lib_is_constant_evaluated)
+#  define FMT_USE_CONSTEVAL 0
+#elif FMT_CPLUSPLUS < 201709L
+#  define FMT_USE_CONSTEVAL 0
+#elif FMT_GLIBCXX_RELEASE && FMT_GLIBCXX_RELEASE < 10
+#  define FMT_USE_CONSTEVAL 0
+#elif FMT_LIBCPP_VERSION && FMT_LIBCPP_VERSION < 10000
+#  define FMT_USE_CONSTEVAL 0
+#elif defined(__apple_build_version__) && __apple_build_version__ < 14000029L
+#  define FMT_USE_CONSTEVAL 0  // consteval is broken in Apple clang < 14.
+#elif FMT_MSC_VERSION && FMT_MSC_VERSION < 1929
+#  define FMT_USE_CONSTEVAL 0  // consteval is broken in MSVC VS2019 < 16.10.
+#elif defined(__cpp_consteval)
+#  define FMT_USE_CONSTEVAL 1
+#elif FMT_GCC_VERSION >= 1002 || FMT_CLANG_VERSION >= 1101
+#  define FMT_USE_CONSTEVAL 1
+#else
+#  define FMT_USE_CONSTEVAL 0
+#endif
+#if FMT_USE_CONSTEVAL
+#  define FMT_CONSTEVAL consteval
+#  define FMT_CONSTEXPR20 constexpr
+#else
+#  define FMT_CONSTEVAL
+#  define FMT_CONSTEXPR20
+#endif
+
+#if defined(FMT_USE_NONTYPE_TEMPLATE_ARGS)
+// Use the provided definition.
+#elif defined(__NVCOMPILER)
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
+#elif FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
+#elif defined(__cpp_nontype_template_args) && \
+    __cpp_nontype_template_args >= 201911L
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
+#elif FMT_CLANG_VERSION >= 1200 && FMT_CPLUSPLUS >= 202002L
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
+#else
+#  define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
+#endif
+
+#ifdef FMT_USE_CONCEPTS
+// Use the provided definition.
+#elif defined(__cpp_concepts)
+#  define FMT_USE_CONCEPTS 1
+#else
+#  define FMT_USE_CONCEPTS 0
+#endif
+
+// Check if exceptions are disabled.
+#ifdef FMT_EXCEPTIONS
+// Use the provided definition.
+#elif defined(__GNUC__) && !defined(__EXCEPTIONS)
+#  define FMT_EXCEPTIONS 0
+#elif FMT_MSC_VERSION && !_HAS_EXCEPTIONS
+#  define FMT_EXCEPTIONS 0
+#else
+#  define FMT_EXCEPTIONS 1
+#endif
+#if FMT_EXCEPTIONS
+#  define FMT_TRY try
+#  define FMT_CATCH(x) catch (x)
+#else
+#  define FMT_TRY if (true)
+#  define FMT_CATCH(x) if (false)
+#endif
+
+#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
+#  define FMT_FALLTHROUGH [[fallthrough]]
+#elif defined(__clang__)
+#  define FMT_FALLTHROUGH [[clang::fallthrough]]
+#elif FMT_GCC_VERSION >= 700 && \
+    (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
+#  define FMT_FALLTHROUGH [[gnu::fallthrough]]
+#else
+#  define FMT_FALLTHROUGH
+#endif
+
+// Disable [[noreturn]] on MSVC/NVCC because of bogus unreachable code warnings.
+#if FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && !defined(__NVCC__)
+#  define FMT_NORETURN [[noreturn]]
+#else
+#  define FMT_NORETURN
+#endif
+
+#ifndef FMT_NODISCARD
+#  if FMT_HAS_CPP17_ATTRIBUTE(nodiscard)
+#    define FMT_NODISCARD [[nodiscard]]
+#  else
+#    define FMT_NODISCARD
+#  endif
+#endif
+
+#ifdef FMT_DEPRECATED
+// Use the provided definition.
+#elif FMT_HAS_CPP14_ATTRIBUTE(deprecated)
+#  define FMT_DEPRECATED [[deprecated]]
+#else
+#  define FMT_DEPRECATED /* deprecated */
+#endif
+
+#ifdef FMT_INLINE
+// Use the provided definition.
+#elif FMT_GCC_VERSION || FMT_CLANG_VERSION
+#  define FMT_ALWAYS_INLINE inline __attribute__((always_inline))
+#else
+#  define FMT_ALWAYS_INLINE inline
+#endif
+// A version of FMT_INLINE to prevent code bloat in debug mode.
+#ifdef NDEBUG
+#  define FMT_INLINE FMT_ALWAYS_INLINE
+#else
+#  define FMT_INLINE inline
+#endif
+
+#if FMT_GCC_VERSION || FMT_CLANG_VERSION
+#  define FMT_VISIBILITY(value) __attribute__((visibility(value)))
+#else
+#  define FMT_VISIBILITY(value)
+#endif
+
+#ifndef FMT_GCC_PRAGMA
+// Workaround a _Pragma bug https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59884
+// and an nvhpc warning: https://github.com/fmtlib/fmt/pull/2582.
+#  if FMT_GCC_VERSION >= 504 && !defined(__NVCOMPILER)
+#    define FMT_GCC_PRAGMA(arg) _Pragma(arg)
+#  else
+#    define FMT_GCC_PRAGMA(arg)
+#  endif
+#endif
+
+// GCC < 5 requires this-> in decltype.
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
+#  define FMT_DECLTYPE_THIS this->
+#else
+#  define FMT_DECLTYPE_THIS
+#endif
+
+#if FMT_MSC_VERSION
+#  define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__))
+#  define FMT_UNCHECKED_ITERATOR(It) \
+    using _Unchecked_type = It  // Mark iterator as checked.
+#else
+#  define FMT_MSC_WARNING(...)
+#  define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It
+#endif
+
+// LAMMPS customization
+// use 'v11_lmp' namespace instead of 'v11' so that our
+// bundled copy does not collide with linking other code
+// using system wide installations which may be using
+// a different version.
+
+#ifndef FMT_BEGIN_NAMESPACE
+#  define FMT_BEGIN_NAMESPACE \
+    namespace fmt {           \
+    inline namespace v11_lmp {
+#  define FMT_END_NAMESPACE \
+    }                       \
+    }
+#endif
+
+#ifndef FMT_EXPORT
+#  define FMT_EXPORT
+#  define FMT_BEGIN_EXPORT
+#  define FMT_END_EXPORT
+#endif
+
+#if !defined(FMT_HEADER_ONLY) && defined(_WIN32)
+#  if defined(FMT_LIB_EXPORT)
+#    define FMT_API __declspec(dllexport)
+#  elif defined(FMT_SHARED)
+#    define FMT_API __declspec(dllimport)
+#  endif
+#elif defined(FMT_LIB_EXPORT) || defined(FMT_SHARED)
+#  define FMT_API FMT_VISIBILITY("default")
+#endif
+#ifndef FMT_API
+#  define FMT_API
+#endif
+
+#ifndef FMT_UNICODE
+#  define FMT_UNICODE 1
+#endif
+
+// Check if rtti is available.
+#ifndef FMT_USE_RTTI
+// __RTTI is for EDG compilers. _CPPRTTI is for MSVC.
+#  if defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || defined(_CPPRTTI) || \
+      defined(__INTEL_RTTI__) || defined(__RTTI)
+#    define FMT_USE_RTTI 1
+#  else
+#    define FMT_USE_RTTI 0
+#  endif
+#endif
+
+#define FMT_FWD(...) static_cast<decltype(__VA_ARGS__)&&>(__VA_ARGS__)
+
+// Enable minimal optimizations for more compact code in debug mode.
+// LAMMPS customization: exclude __NVCC__ in addition to __NVCOMPILER for nvcc from CUDA toolkit
+// TODO: check if __CUDACC__ is a sufficient condition
+FMT_GCC_PRAGMA("GCC push_options")
+#if !defined(__OPTIMIZE__) && !defined(__CUDACC__) && !defined(__NVCOMPILER) && !defined(__NVCC__)
+FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
+#endif
+
+FMT_BEGIN_NAMESPACE
+
+// Implementations of enable_if_t and other metafunctions for older systems.
+template <bool B, typename T = void>
+using enable_if_t = typename std::enable_if<B, T>::type;
+template <bool B, typename T, typename F>
+using conditional_t = typename std::conditional<B, T, F>::type;
+template <bool B> using bool_constant = std::integral_constant<bool, B>;
+template <typename T>
+using remove_reference_t = typename std::remove_reference<T>::type;
+template <typename T>
+using remove_const_t = typename std::remove_const<T>::type;
+template <typename T>
+using remove_cvref_t = typename std::remove_cv<remove_reference_t<T>>::type;
+template <typename T> struct type_identity {
+  using type = T;
+};
+template <typename T> using type_identity_t = typename type_identity<T>::type;
+template <typename T>
+using make_unsigned_t = typename std::make_unsigned<T>::type;
+template <typename T>
+using underlying_t = typename std::underlying_type<T>::type;
+
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
+// A workaround for gcc 4.8 to make void_t work in a SFINAE context.
+template <typename...> struct void_t_impl {
+  using type = void;
+};
+template <typename... T> using void_t = typename void_t_impl<T...>::type;
+#else
+template <typename...> using void_t = void;
+#endif
+
+struct monostate {
+  constexpr monostate() {}
+};
+
+// An enable_if helper to be used in template parameters which results in much
+// shorter symbols: https://godbolt.org/z/sWw4vP. Extra parentheses are needed
+// to workaround a bug in MSVC 2019 (see #1140 and #1186).
+#ifdef FMT_DOC
+#  define FMT_ENABLE_IF(...)
+#else
+#  define FMT_ENABLE_IF(...) fmt::enable_if_t<(__VA_ARGS__), int> = 0
+#endif
+
+// This is defined in base.h instead of format.h to avoid injecting in std.
+// It is a template to avoid undesirable implicit conversions to std::byte.
+#ifdef __cpp_lib_byte
+template <typename T, FMT_ENABLE_IF(std::is_same<T, std::byte>::value)>
+inline auto format_as(T b) -> unsigned char {
+  return static_cast<unsigned char>(b);
+}
+#endif
+
+namespace detail {
+// Suppresses "unused variable" warnings with the method described in
+// https://herbsutter.com/2009/10/18/mailbag-shutting-up-compiler-warnings/.
+// (void)var does not work on many Intel compilers.
+template <typename... T> FMT_CONSTEXPR void ignore_unused(const T&...) {}
+
+constexpr auto is_constant_evaluated(bool default_value = false) noexcept
+    -> bool {
+// Workaround for incompatibility between libstdc++ consteval-based
+// std::is_constant_evaluated() implementation and clang-14:
+// https://github.com/fmtlib/fmt/issues/3247.
+#if FMT_CPLUSPLUS >= 202002L && FMT_GLIBCXX_RELEASE >= 12 && \
+    (FMT_CLANG_VERSION >= 1400 && FMT_CLANG_VERSION < 1500)
+  ignore_unused(default_value);
+  return __builtin_is_constant_evaluated();
+#elif defined(__cpp_lib_is_constant_evaluated)
+  ignore_unused(default_value);
+  return std::is_constant_evaluated();
+#else
+  return default_value;
+#endif
+}
+
+// Suppresses "conditional expression is constant" warnings.
+template <typename T> constexpr auto const_check(T value) -> T { return value; }
+
+FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
+                                      const char* message);
+
+#if defined(FMT_ASSERT)
+// Use the provided definition.
+#elif defined(NDEBUG)
+// FMT_ASSERT is not empty to avoid -Wempty-body.
+#  define FMT_ASSERT(condition, message) \
+    fmt::detail::ignore_unused((condition), (message))
+#else
+#  define FMT_ASSERT(condition, message)                                    \
+    ((condition) /* void() fails with -Winvalid-constexpr on clang 4.0.1 */ \
+         ? (void)0                                                          \
+         : fmt::detail::assert_fail(__FILE__, __LINE__, (message)))
+#endif
+
+#ifdef FMT_USE_INT128
+// Do nothing.
+#elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \
+    !(FMT_CLANG_VERSION && FMT_MSC_VERSION)
+#  define FMT_USE_INT128 1
+using int128_opt = __int128_t;  // An optional native 128-bit integer.
+using uint128_opt = __uint128_t;
+template <typename T> inline auto convert_for_visit(T value) -> T {
+  return value;
+}
+#else
+#  define FMT_USE_INT128 0
+#endif
+#if !FMT_USE_INT128
+enum class int128_opt {};
+enum class uint128_opt {};
+// Reduce template instantiations.
+template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
+#endif
+
+// Casts a nonnegative integer to unsigned.
+template <typename Int>
+FMT_CONSTEXPR auto to_unsigned(Int value) -> make_unsigned_t<Int> {
+#if 0
+  // LAMMPS customization: disable assertion to avoid bogus warnings
+  FMT_ASSERT(std::is_unsigned<Int>::value || value >= 0, "negative value");
+#endif
+  return static_cast<make_unsigned_t<Int>>(value);
+}
+
+// A heuristic to detect std::string and std::[experimental::]string_view.
+// It is mainly used to avoid dependency on <[experimental/]string_view>.
+template <typename T, typename Enable = void>
+struct is_std_string_like : std::false_type {};
+template <typename T>
+struct is_std_string_like<T, void_t<decltype(std::declval<T>().find_first_of(
+                                 typename T::value_type(), 0))>>
+    : std::is_convertible<decltype(std::declval<T>().data()),
+                          const typename T::value_type*> {};
+
+// Returns true iff the literal encoding is UTF-8.
+constexpr auto is_utf8_enabled() -> bool {
+  // Avoid an MSVC sign extension bug: https://github.com/fmtlib/fmt/pull/2297.
+  using uchar = unsigned char;
+  return sizeof("\u00A7") == 3 && uchar("\u00A7"[0]) == 0xC2 &&
+         uchar("\u00A7"[1]) == 0xA7;
+}
+constexpr auto use_utf8() -> bool {
+  return !FMT_MSC_VERSION || is_utf8_enabled();
+}
+
+static_assert(!FMT_UNICODE || use_utf8(),
+              "Unicode support requires compiling with /utf-8");
+
+template <typename Char> FMT_CONSTEXPR auto length(const Char* s) -> size_t {
+  size_t len = 0;
+  while (*s++) ++len;
+  return len;
+}
+
+template <typename Char>
+FMT_CONSTEXPR auto compare(const Char* s1, const Char* s2, std::size_t n)
+    -> int {
+  if (!is_constant_evaluated() && sizeof(Char) == 1) return memcmp(s1, s2, n);
+  for (; n != 0; ++s1, ++s2, --n) {
+    if (*s1 < *s2) return -1;
+    if (*s1 > *s2) return 1;
+  }
+  return 0;
+}
+
+namespace adl {
+using namespace std;
+
+template <typename Container>
+auto invoke_back_inserter()
+    -> decltype(back_inserter(std::declval<Container&>()));
+}  // namespace adl
+
+template <typename It, typename Enable = std::true_type>
+struct is_back_insert_iterator : std::false_type {};
+
+template <typename It>
+struct is_back_insert_iterator<
+    It, bool_constant<std::is_same<
+            decltype(adl::invoke_back_inserter<typename It::container_type>()),
+            It>::value>> : std::true_type {};
+
+// Extracts a reference to the container from *insert_iterator.
+template <typename OutputIt>
+inline auto get_container(OutputIt it) -> typename OutputIt::container_type& {
+  struct accessor : OutputIt {
+    accessor(OutputIt base) : OutputIt(base) {}
+    using OutputIt::container;
+  };
+  return *accessor(it).container;
+}
+}  // namespace detail
+
+// Checks whether T is a container with contiguous storage.
+template <typename T> struct is_contiguous : std::false_type {};
+
+/**
+ * An implementation of `std::basic_string_view` for pre-C++17. It provides a
+ * subset of the API. `fmt::basic_string_view` is used for format strings even
+ * if `std::basic_string_view` is available to prevent issues when a library is
+ * compiled with a different `-std` option than the client code (which is not
+ * recommended).
+ */
+FMT_EXPORT
+template <typename Char> class basic_string_view {
+ private:
+  const Char* data_;
+  size_t size_;
+
+ public:
+  using value_type = Char;
+  using iterator = const Char*;
+
+  constexpr basic_string_view() noexcept : data_(nullptr), size_(0) {}
+
+  /// Constructs a string reference object from a C string and a size.
+  constexpr basic_string_view(const Char* s, size_t count) noexcept
+      : data_(s), size_(count) {}
+
+  constexpr basic_string_view(std::nullptr_t) = delete;
+
+  /// Constructs a string reference object from a C string.
+  FMT_CONSTEXPR20
+  basic_string_view(const Char* s)
+      : data_(s),
+        size_(detail::const_check(std::is_same<Char, char>::value &&
+                                  !detail::is_constant_evaluated(false))
+                  ? strlen(reinterpret_cast<const char*>(s))
+                  : detail::length(s)) {}
+
+  /// Constructs a string reference from a `std::basic_string` or a
+  /// `std::basic_string_view` object.
+  template <typename S,
+            FMT_ENABLE_IF(detail::is_std_string_like<S>::value&& std::is_same<
+                          typename S::value_type, Char>::value)>
+  FMT_CONSTEXPR basic_string_view(const S& s) noexcept
+      : data_(s.data()), size_(s.size()) {}
+
+  /// Returns a pointer to the string data.
+  constexpr auto data() const noexcept -> const Char* { return data_; }
+
+  /// Returns the string size.
+  constexpr auto size() const noexcept -> size_t { return size_; }
+
+  constexpr auto begin() const noexcept -> iterator { return data_; }
+  constexpr auto end() const noexcept -> iterator { return data_ + size_; }
+
+  constexpr auto operator[](size_t pos) const noexcept -> const Char& {
+    return data_[pos];
+  }
+
+  FMT_CONSTEXPR void remove_prefix(size_t n) noexcept {
+    data_ += n;
+    size_ -= n;
+  }
+
+  FMT_CONSTEXPR auto starts_with(basic_string_view<Char> sv) const noexcept
+      -> bool {
+    return size_ >= sv.size_ && detail::compare(data_, sv.data_, sv.size_) == 0;
+  }
+  FMT_CONSTEXPR auto starts_with(Char c) const noexcept -> bool {
+    return size_ >= 1 && *data_ == c;
+  }
+  FMT_CONSTEXPR auto starts_with(const Char* s) const -> bool {
+    return starts_with(basic_string_view<Char>(s));
+  }
+
+  // Lexicographically compare this string reference to other.
+  FMT_CONSTEXPR auto compare(basic_string_view other) const -> int {
+    size_t str_size = size_ < other.size_ ? size_ : other.size_;
+    int result = detail::compare(data_, other.data_, str_size);
+    if (result == 0)
+      result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1);
+    return result;
+  }
+
+  FMT_CONSTEXPR friend auto operator==(basic_string_view lhs,
+                                       basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) == 0;
+  }
+  friend auto operator!=(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) != 0;
+  }
+  friend auto operator<(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) < 0;
+  }
+  friend auto operator<=(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) <= 0;
+  }
+  friend auto operator>(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) > 0;
+  }
+  friend auto operator>=(basic_string_view lhs, basic_string_view rhs) -> bool {
+    return lhs.compare(rhs) >= 0;
+  }
+};
+
+FMT_EXPORT
+using string_view = basic_string_view<char>;
+
+/// Specifies if `T` is a character type. Can be specialized by users.
+FMT_EXPORT
+template <typename T> struct is_char : std::false_type {};
+template <> struct is_char<char> : std::true_type {};
+
+namespace detail {
+
+// Constructs fmt::basic_string_view<Char> from types implicitly convertible
+// to it, deducing Char. Explicitly convertible types such as the ones returned
+// from FMT_STRING are intentionally excluded.
+template <typename Char, FMT_ENABLE_IF(is_char<Char>::value)>
+constexpr auto to_string_view(const Char* s) -> basic_string_view<Char> {
+  return s;
+}
+template <typename T, FMT_ENABLE_IF(is_std_string_like<T>::value)>
+constexpr auto to_string_view(const T& s)
+    -> basic_string_view<typename T::value_type> {
+  return s;
+}
+template <typename Char>
+constexpr auto to_string_view(basic_string_view<Char> s)
+    -> basic_string_view<Char> {
+  return s;
+}
+
+template <typename T, typename Enable = void>
+struct has_to_string_view : std::false_type {};
+// detail:: is intentional since to_string_view is not an extension point.
+template <typename T>
+struct has_to_string_view<
+    T, void_t<decltype(detail::to_string_view(std::declval<T>()))>>
+    : std::true_type {};
+
+template <typename Char, Char... C> struct string_literal {
+  static constexpr Char value[sizeof...(C)] = {C...};
+  constexpr operator basic_string_view<Char>() const {
+    return {value, sizeof...(C)};
+  }
+};
+#if FMT_CPLUSPLUS < 201703L
+template <typename Char, Char... C>
+constexpr Char string_literal<Char, C...>::value[sizeof...(C)];
+#endif
+
+enum class type {
+  none_type,
+  // Integer types should go first,
+  int_type,
+  uint_type,
+  long_long_type,
+  ulong_long_type,
+  int128_type,
+  uint128_type,
+  bool_type,
+  char_type,
+  last_integer_type = char_type,
+  // followed by floating-point types.
+  float_type,
+  double_type,
+  long_double_type,
+  last_numeric_type = long_double_type,
+  cstring_type,
+  string_type,
+  pointer_type,
+  custom_type
+};
+
+// Maps core type T to the corresponding type enum constant.
+template <typename T, typename Char>
+struct type_constant : std::integral_constant<type, type::custom_type> {};
+
+#define FMT_TYPE_CONSTANT(Type, constant) \
+  template <typename Char>                \
+  struct type_constant<Type, Char>        \
+      : std::integral_constant<type, type::constant> {}
+
+FMT_TYPE_CONSTANT(int, int_type);
+FMT_TYPE_CONSTANT(unsigned, uint_type);
+FMT_TYPE_CONSTANT(long long, long_long_type);
+FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
+FMT_TYPE_CONSTANT(int128_opt, int128_type);
+FMT_TYPE_CONSTANT(uint128_opt, uint128_type);
+FMT_TYPE_CONSTANT(bool, bool_type);
+FMT_TYPE_CONSTANT(Char, char_type);
+FMT_TYPE_CONSTANT(float, float_type);
+FMT_TYPE_CONSTANT(double, double_type);
+FMT_TYPE_CONSTANT(long double, long_double_type);
+FMT_TYPE_CONSTANT(const Char*, cstring_type);
+FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
+FMT_TYPE_CONSTANT(const void*, pointer_type);
+
+constexpr auto is_integral_type(type t) -> bool {
+  return t > type::none_type && t <= type::last_integer_type;
+}
+constexpr auto is_arithmetic_type(type t) -> bool {
+  return t > type::none_type && t <= type::last_numeric_type;
+}
+
+constexpr auto set(type rhs) -> int { return 1 << static_cast<int>(rhs); }
+constexpr auto in(type t, int set) -> bool {
+  return ((set >> static_cast<int>(t)) & 1) != 0;
+}
+
+// Bitsets of types.
+enum {
+  sint_set =
+      set(type::int_type) | set(type::long_long_type) | set(type::int128_type),
+  uint_set = set(type::uint_type) | set(type::ulong_long_type) |
+             set(type::uint128_type),
+  bool_set = set(type::bool_type),
+  char_set = set(type::char_type),
+  float_set = set(type::float_type) | set(type::double_type) |
+              set(type::long_double_type),
+  string_set = set(type::string_type),
+  cstring_set = set(type::cstring_type),
+  pointer_set = set(type::pointer_type)
+};
+}  // namespace detail
+
+/// Reports a format error at compile time or, via a `format_error` exception,
+/// at runtime.
+// This function is intentionally not constexpr to give a compile-time error.
+FMT_NORETURN FMT_API void report_error(const char* message);
+
+FMT_DEPRECATED FMT_NORETURN inline void throw_format_error(
+    const char* message) {
+  report_error(message);
+}
+
+/// String's character (code unit) type.
+template <typename S,
+          typename V = decltype(detail::to_string_view(std::declval<S>()))>
+using char_t = typename V::value_type;
+
+/**
+ * Parsing context consisting of a format string range being parsed and an
+ * argument counter for automatic indexing.
+ * You can use the `format_parse_context` type alias for `char` instead.
+ */
+FMT_EXPORT
+template <typename Char> class basic_format_parse_context {
+ private:
+  basic_string_view<Char> format_str_;
+  int next_arg_id_;
+
+  FMT_CONSTEXPR void do_check_arg_id(int id);
+
+ public:
+  using char_type = Char;
+  using iterator = const Char*;
+
+  explicit constexpr basic_format_parse_context(
+      basic_string_view<Char> format_str, int next_arg_id = 0)
+      : format_str_(format_str), next_arg_id_(next_arg_id) {}
+
+  /// Returns an iterator to the beginning of the format string range being
+  /// parsed.
+  constexpr auto begin() const noexcept -> iterator {
+    return format_str_.begin();
+  }
+
+  /// Returns an iterator past the end of the format string range being parsed.
+  constexpr auto end() const noexcept -> iterator { return format_str_.end(); }
+
+  /// Advances the begin iterator to `it`.
+  FMT_CONSTEXPR void advance_to(iterator it) {
+    format_str_.remove_prefix(detail::to_unsigned(it - begin()));
+  }
+
+  /// Reports an error if using the manual argument indexing; otherwise returns
+  /// the next argument index and switches to the automatic indexing.
+  FMT_CONSTEXPR auto next_arg_id() -> int {
+    if (next_arg_id_ < 0) {
+      report_error("cannot switch from manual to automatic argument indexing");
+      return 0;
+    }
+    int id = next_arg_id_++;
+    do_check_arg_id(id);
+    return id;
+  }
+
+  /// Reports an error if using the automatic argument indexing; otherwise
+  /// switches to the manual indexing.
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    if (next_arg_id_ > 0) {
+      report_error("cannot switch from automatic to manual argument indexing");
+      return;
+    }
+    next_arg_id_ = -1;
+    do_check_arg_id(id);
+  }
+  FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {
+    next_arg_id_ = -1;
+  }
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id);
+};
+
+FMT_EXPORT
+using format_parse_context = basic_format_parse_context<char>;
+
+namespace detail {
+// A parse context with extra data used only in compile-time checks.
+template <typename Char>
+class compile_parse_context : public basic_format_parse_context<Char> {
+ private:
+  int num_args_;
+  const type* types_;
+  using base = basic_format_parse_context<Char>;
+
+ public:
+  explicit FMT_CONSTEXPR compile_parse_context(
+      basic_string_view<Char> format_str, int num_args, const type* types,
+      int next_arg_id = 0)
+      : base(format_str, next_arg_id), num_args_(num_args), types_(types) {}
+
+  constexpr auto num_args() const -> int { return num_args_; }
+  constexpr auto arg_type(int id) const -> type { return types_[id]; }
+
+  FMT_CONSTEXPR auto next_arg_id() -> int {
+    int id = base::next_arg_id();
+    if (id >= num_args_) report_error("argument not found");
+    return id;
+  }
+
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    base::check_arg_id(id);
+    if (id >= num_args_) report_error("argument not found");
+  }
+  using base::check_arg_id;
+
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id) {
+    detail::ignore_unused(arg_id);
+    if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id]))
+      report_error("width/precision is not integer");
+  }
+};
+
+/// A contiguous memory buffer with an optional growing ability. It is an
+/// internal class and shouldn't be used directly, only via `memory_buffer`.
+template <typename T> class buffer {
+ private:
+  T* ptr_;
+  size_t size_;
+  size_t capacity_;
+
+  using grow_fun = void (*)(buffer& buf, size_t capacity);
+  grow_fun grow_;
+
+ protected:
+  // Don't initialize ptr_ since it is not accessed to save a few cycles.
+  FMT_MSC_WARNING(suppress : 26495)
+  FMT_CONSTEXPR20 buffer(grow_fun grow, size_t sz) noexcept
+      : size_(sz), capacity_(sz), grow_(grow) {}
+
+  constexpr buffer(grow_fun grow, T* p = nullptr, size_t sz = 0,
+                   size_t cap = 0) noexcept
+      : ptr_(p), size_(sz), capacity_(cap), grow_(grow) {}
+
+  FMT_CONSTEXPR20 ~buffer() = default;
+  buffer(buffer&&) = default;
+
+  /// Sets the buffer data and capacity.
+  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) noexcept {
+    ptr_ = buf_data;
+    capacity_ = buf_capacity;
+  }
+
+ public:
+  using value_type = T;
+  using const_reference = const T&;
+
+  buffer(const buffer&) = delete;
+  void operator=(const buffer&) = delete;
+
+  auto begin() noexcept -> T* { return ptr_; }
+  auto end() noexcept -> T* { return ptr_ + size_; }
+
+  auto begin() const noexcept -> const T* { return ptr_; }
+  auto end() const noexcept -> const T* { return ptr_ + size_; }
+
+  /// Returns the size of this buffer.
+  constexpr auto size() const noexcept -> size_t { return size_; }
+
+  /// Returns the capacity of this buffer.
+  constexpr auto capacity() const noexcept -> size_t { return capacity_; }
+
+  /// Returns a pointer to the buffer data (not null-terminated).
+  FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; }
+  FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; }
+
+  /// Clears this buffer.
+  void clear() { size_ = 0; }
+
+  // Tries resizing the buffer to contain `count` elements. If T is a POD type
+  // the new elements may not be initialized.
+  FMT_CONSTEXPR void try_resize(size_t count) {
+    try_reserve(count);
+    size_ = count <= capacity_ ? count : capacity_;
+  }
+
+  // Tries increasing the buffer capacity to `new_capacity`. It can increase the
+  // capacity by a smaller amount than requested but guarantees there is space
+  // for at least one additional element either by increasing the capacity or by
+  // flushing the buffer if it is full.
+  FMT_CONSTEXPR void try_reserve(size_t new_capacity) {
+    if (new_capacity > capacity_) grow_(*this, new_capacity);
+  }
+
+  FMT_CONSTEXPR void push_back(const T& value) {
+    try_reserve(size_ + 1);
+    ptr_[size_++] = value;
+  }
+
+  /// Appends data to the end of the buffer.
+  template <typename U> void append(const U* begin, const U* end) {
+    while (begin != end) {
+      auto count = to_unsigned(end - begin);
+      try_reserve(size_ + count);
+      auto free_cap = capacity_ - size_;
+      if (free_cap < count) count = free_cap;
+      // A loop is faster than memcpy on small sizes.
+      T* out = ptr_ + size_;
+      for (size_t i = 0; i < count; ++i) out[i] = begin[i];
+      size_ += count;
+      begin += count;
+    }
+  }
+
+  template <typename Idx> FMT_CONSTEXPR auto operator[](Idx index) -> T& {
+    return ptr_[index];
+  }
+  template <typename Idx>
+  FMT_CONSTEXPR auto operator[](Idx index) const -> const T& {
+    return ptr_[index];
+  }
+};
+
+struct buffer_traits {
+  explicit buffer_traits(size_t) {}
+  auto count() const -> size_t { return 0; }
+  auto limit(size_t size) -> size_t { return size; }
+};
+
+class fixed_buffer_traits {
+ private:
+  size_t count_ = 0;
+  size_t limit_;
+
+ public:
+  explicit fixed_buffer_traits(size_t limit) : limit_(limit) {}
+  auto count() const -> size_t { return count_; }
+  auto limit(size_t size) -> size_t {
+    size_t n = limit_ > count_ ? limit_ - count_ : 0;
+    count_ += size;
+    return size < n ? size : n;
+  }
+};
+
+// A buffer that writes to an output iterator when flushed.
+template <typename OutputIt, typename T, typename Traits = buffer_traits>
+class iterator_buffer : public Traits, public buffer<T> {
+ private:
+  OutputIt out_;
+  enum { buffer_size = 256 };
+  T data_[buffer_size];
+
+  static FMT_CONSTEXPR void grow(buffer<T>& buf, size_t) {
+    if (buf.size() == buffer_size) static_cast<iterator_buffer&>(buf).flush();
+  }
+
+  void flush() {
+    auto size = this->size();
+    this->clear();
+    const T* begin = data_;
+    const T* end = begin + this->limit(size);
+    while (begin != end) *out_++ = *begin++;
+  }
+
+ public:
+  explicit iterator_buffer(OutputIt out, size_t n = buffer_size)
+      : Traits(n), buffer<T>(grow, data_, 0, buffer_size), out_(out) {}
+  iterator_buffer(iterator_buffer&& other) noexcept
+      : Traits(other),
+        buffer<T>(grow, data_, 0, buffer_size),
+        out_(other.out_) {}
+  ~iterator_buffer() {
+    // Don't crash if flush fails during unwinding.
+    FMT_TRY { flush(); }
+    FMT_CATCH(...) {}
+  }
+
+  auto out() -> OutputIt {
+    flush();
+    return out_;
+  }
+  auto count() const -> size_t { return Traits::count() + this->size(); }
+};
+
+template <typename T>
+class iterator_buffer<T*, T, fixed_buffer_traits> : public fixed_buffer_traits,
+                                                    public buffer<T> {
+ private:
+  T* out_;
+  enum { buffer_size = 256 };
+  T data_[buffer_size];
+
+  static FMT_CONSTEXPR void grow(buffer<T>& buf, size_t) {
+    if (buf.size() == buf.capacity())
+      static_cast<iterator_buffer&>(buf).flush();
+  }
+
+  void flush() {
+    size_t n = this->limit(this->size());
+    if (this->data() == out_) {
+      out_ += n;
+      this->set(data_, buffer_size);
+    }
+    this->clear();
+  }
+
+ public:
+  explicit iterator_buffer(T* out, size_t n = buffer_size)
+      : fixed_buffer_traits(n), buffer<T>(grow, out, 0, n), out_(out) {}
+  iterator_buffer(iterator_buffer&& other) noexcept
+      : fixed_buffer_traits(other),
+        buffer<T>(static_cast<iterator_buffer&&>(other)),
+        out_(other.out_) {
+    if (this->data() != out_) {
+      this->set(data_, buffer_size);
+      this->clear();
+    }
+  }
+  ~iterator_buffer() { flush(); }
+
+  auto out() -> T* {
+    flush();
+    return out_;
+  }
+  auto count() const -> size_t {
+    return fixed_buffer_traits::count() + this->size();
+  }
+};
+
+template <typename T> class iterator_buffer<T*, T> : public buffer<T> {
+ public:
+  explicit iterator_buffer(T* out, size_t = 0)
+      : buffer<T>([](buffer<T>&, size_t) {}, out, 0, ~size_t()) {}
+
+  auto out() -> T* { return &*this->end(); }
+};
+
+// A buffer that writes to a container with the contiguous storage.
+template <typename OutputIt>
+class iterator_buffer<
+    OutputIt,
+    enable_if_t<detail::is_back_insert_iterator<OutputIt>::value &&
+                    is_contiguous<typename OutputIt::container_type>::value,
+                typename OutputIt::container_type::value_type>>
+    : public buffer<typename OutputIt::container_type::value_type> {
+ private:
+  using container_type = typename OutputIt::container_type;
+  using value_type = typename container_type::value_type;
+  container_type& container_;
+
+  static FMT_CONSTEXPR void grow(buffer<value_type>& buf, size_t capacity) {
+    auto& self = static_cast<iterator_buffer&>(buf);
+    self.container_.resize(capacity);
+    self.set(&self.container_[0], capacity);
+  }
+
+ public:
+  explicit iterator_buffer(container_type& c)
+      : buffer<value_type>(grow, c.size()), container_(c) {}
+  explicit iterator_buffer(OutputIt out, size_t = 0)
+      : iterator_buffer(get_container(out)) {}
+
+  auto out() -> OutputIt { return back_inserter(container_); }
+};
+
+// A buffer that counts the number of code units written discarding the output.
+template <typename T = char> class counting_buffer : public buffer<T> {
+ private:
+  enum { buffer_size = 256 };
+  T data_[buffer_size];
+  size_t count_ = 0;
+
+  static FMT_CONSTEXPR void grow(buffer<T>& buf, size_t) {
+    if (buf.size() != buffer_size) return;
+    static_cast<counting_buffer&>(buf).count_ += buf.size();
+    buf.clear();
+  }
+
+ public:
+  counting_buffer() : buffer<T>(grow, data_, 0, buffer_size) {}
+
+  auto count() -> size_t { return count_ + this->size(); }
+};
+}  // namespace detail
+
+template <typename Char>
+FMT_CONSTEXPR void basic_format_parse_context<Char>::do_check_arg_id(int id) {
+  // Argument id is only checked at compile-time during parsing because
+  // formatting has its own validation.
+  if (detail::is_constant_evaluated() &&
+      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
+    using context = detail::compile_parse_context<Char>;
+    if (id >= static_cast<context*>(this)->num_args())
+      report_error("argument not found");
+  }
+}
+
+template <typename Char>
+FMT_CONSTEXPR void basic_format_parse_context<Char>::check_dynamic_spec(
+    int arg_id) {
+  if (detail::is_constant_evaluated() &&
+      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
+    using context = detail::compile_parse_context<Char>;
+    static_cast<context*>(this)->check_dynamic_spec(arg_id);
+  }
+}
+
+FMT_EXPORT template <typename Context> class basic_format_arg;
+FMT_EXPORT template <typename Context> class basic_format_args;
+FMT_EXPORT template <typename Context> class dynamic_format_arg_store;
+
+// A formatter for objects of type T.
+FMT_EXPORT
+template <typename T, typename Char = char, typename Enable = void>
+struct formatter {
+  // A deleted default constructor indicates a disabled formatter.
+  formatter() = delete;
+};
+
+// Specifies if T has an enabled formatter specialization. A type can be
+// formattable even if it doesn't have a formatter e.g. via a conversion.
+template <typename T, typename Context>
+using has_formatter =
+    std::is_constructible<typename Context::template formatter_type<T>>;
+
+// An output iterator that appends to a buffer. It is used instead of
+// back_insert_iterator to reduce symbol sizes and avoid <iterator> dependency.
+template <typename T> class basic_appender {
+ private:
+  detail::buffer<T>* buffer_;
+
+  friend auto get_container(basic_appender app) -> detail::buffer<T>& {
+    return *app.buffer_;
+  }
+
+ public:
+  using iterator_category = int;
+  using value_type = T;
+  using difference_type = ptrdiff_t;
+  using pointer = T*;
+  using reference = T&;
+  using container_type = detail::buffer<T>;
+  FMT_UNCHECKED_ITERATOR(basic_appender);
+
+  FMT_CONSTEXPR basic_appender(detail::buffer<T>& buf) : buffer_(&buf) {}
+
+  auto operator=(T c) -> basic_appender& {
+    buffer_->push_back(c);
+    return *this;
+  }
+  auto operator*() -> basic_appender& { return *this; }
+  auto operator++() -> basic_appender& { return *this; }
+  auto operator++(int) -> basic_appender { return *this; }
+};
+
+using appender = basic_appender<char>;
+
+namespace detail {
+template <typename T>
+struct is_back_insert_iterator<basic_appender<T>> : std::true_type {};
+
+template <typename T, typename Enable = void>
+struct locking : std::true_type {};
+template <typename T>
+struct locking<T, void_t<typename formatter<remove_cvref_t<T>>::nonlocking>>
+    : std::false_type {};
+
+template <typename T = int> FMT_CONSTEXPR inline auto is_locking() -> bool {
+  return locking<T>::value;
+}
+template <typename T1, typename T2, typename... Tail>
+FMT_CONSTEXPR inline auto is_locking() -> bool {
+  return locking<T1>::value || is_locking<T2, Tail...>();
+}
+
+// An optimized version of std::copy with the output value type (T).
+template <typename T, typename InputIt, typename OutputIt,
+          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value)>
+auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt {
+  get_container(out).append(begin, end);
+  return out;
+}
+
+template <typename T, typename InputIt, typename OutputIt,
+          FMT_ENABLE_IF(!is_back_insert_iterator<OutputIt>::value)>
+FMT_CONSTEXPR auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt {
+  while (begin != end) *out++ = static_cast<T>(*begin++);
+  return out;
+}
+
+template <typename T, typename V, typename OutputIt>
+FMT_CONSTEXPR auto copy(basic_string_view<V> s, OutputIt out) -> OutputIt {
+  return copy<T>(s.begin(), s.end(), out);
+}
+
+template <typename Context, typename T>
+constexpr auto has_const_formatter_impl(T*)
+    -> decltype(typename Context::template formatter_type<T>().format(
+                    std::declval<const T&>(), std::declval<Context&>()),
+                true) {
+  return true;
+}
+template <typename Context>
+constexpr auto has_const_formatter_impl(...) -> bool {
+  return false;
+}
+template <typename T, typename Context>
+constexpr auto has_const_formatter() -> bool {
+  return has_const_formatter_impl<Context>(static_cast<T*>(nullptr));
+}
+
+template <typename It, typename Enable = std::true_type>
+struct is_buffer_appender : std::false_type {};
+template <typename It>
+struct is_buffer_appender<
+    It, bool_constant<
+            is_back_insert_iterator<It>::value &&
+            std::is_base_of<buffer<typename It::container_type::value_type>,
+                            typename It::container_type>::value>>
+    : std::true_type {};
+
+// Maps an output iterator to a buffer.
+template <typename T, typename OutputIt,
+          FMT_ENABLE_IF(!is_buffer_appender<OutputIt>::value)>
+auto get_buffer(OutputIt out) -> iterator_buffer<OutputIt, T> {
+  return iterator_buffer<OutputIt, T>(out);
+}
+template <typename T, typename OutputIt,
+          FMT_ENABLE_IF(is_buffer_appender<OutputIt>::value)>
+auto get_buffer(OutputIt out) -> buffer<T>& {
+  return get_container(out);
+}
+
+template <typename Buf, typename OutputIt>
+auto get_iterator(Buf& buf, OutputIt) -> decltype(buf.out()) {
+  return buf.out();
+}
+template <typename T, typename OutputIt>
+auto get_iterator(buffer<T>&, OutputIt out) -> OutputIt {
+  return out;
+}
+
+struct view {};
+
+template <typename Char, typename T> struct named_arg : view {
+  const Char* name;
+  const T& value;
+  named_arg(const Char* n, const T& v) : name(n), value(v) {}
+};
+
+template <typename Char> struct named_arg_info {
+  const Char* name;
+  int id;
+};
+
+template <typename T> struct is_named_arg : std::false_type {};
+template <typename T> struct is_statically_named_arg : std::false_type {};
+
+template <typename T, typename Char>
+struct is_named_arg<named_arg<Char, T>> : std::true_type {};
+
+template <bool B = false> constexpr auto count() -> size_t { return B ? 1 : 0; }
+template <bool B1, bool B2, bool... Tail> constexpr auto count() -> size_t {
+  return (B1 ? 1 : 0) + count<B2, Tail...>();
+}
+
+template <typename... Args> constexpr auto count_named_args() -> size_t {
+  return count<is_named_arg<Args>::value...>();
+}
+
+template <typename... Args>
+constexpr auto count_statically_named_args() -> size_t {
+  return count<is_statically_named_arg<Args>::value...>();
+}
+
+struct unformattable {};
+struct unformattable_char : unformattable {};
+struct unformattable_pointer : unformattable {};
+
+template <typename Char> struct string_value {
+  const Char* data;
+  size_t size;
+};
+
+template <typename Char> struct named_arg_value {
+  const named_arg_info<Char>* data;
+  size_t size;
+};
+
+template <typename Context> struct custom_value {
+  using parse_context = typename Context::parse_context_type;
+  void* value;
+  void (*format)(void* arg, parse_context& parse_ctx, Context& ctx);
+};
+
+// A formatting argument value.
+template <typename Context> class value {
+ public:
+  using char_type = typename Context::char_type;
+
+  union {
+    monostate no_value;
+    int int_value;
+    unsigned uint_value;
+    long long long_long_value;
+    unsigned long long ulong_long_value;
+    int128_opt int128_value;
+    uint128_opt uint128_value;
+    bool bool_value;
+    char_type char_value;
+    float float_value;
+    double double_value;
+    long double long_double_value;
+    const void* pointer;
+    string_value<char_type> string;
+    custom_value<Context> custom;
+    named_arg_value<char_type> named_args;
+  };
+
+  constexpr FMT_ALWAYS_INLINE value() : no_value() {}
+  constexpr FMT_ALWAYS_INLINE value(int val) : int_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(unsigned val) : uint_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(long long val) : long_long_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(unsigned long long val)
+      : ulong_long_value(val) {}
+  FMT_ALWAYS_INLINE value(int128_opt val) : int128_value(val) {}
+  FMT_ALWAYS_INLINE value(uint128_opt val) : uint128_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(float val) : float_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(double val) : double_value(val) {}
+  FMT_ALWAYS_INLINE value(long double val) : long_double_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(bool val) : bool_value(val) {}
+  constexpr FMT_ALWAYS_INLINE value(char_type val) : char_value(val) {}
+  FMT_CONSTEXPR FMT_ALWAYS_INLINE value(const char_type* val) {
+    string.data = val;
+    if (is_constant_evaluated()) string.size = {};
+  }
+  FMT_CONSTEXPR FMT_ALWAYS_INLINE value(basic_string_view<char_type> val) {
+    string.data = val.data();
+    string.size = val.size();
+  }
+  FMT_ALWAYS_INLINE value(const void* val) : pointer(val) {}
+  FMT_ALWAYS_INLINE value(const named_arg_info<char_type>* args, size_t size)
+      : named_args{args, size} {}
+
+  template <typename T> FMT_CONSTEXPR20 FMT_ALWAYS_INLINE value(T& val) {
+    using value_type = remove_const_t<T>;
+    // T may overload operator& e.g. std::vector<bool>::reference in libc++.
+#if defined(__cpp_if_constexpr)
+    if constexpr (std::is_same<decltype(&val), T*>::value)
+      custom.value = const_cast<value_type*>(&val);
+#endif
+    if (!is_constant_evaluated())
+      custom.value = const_cast<char*>(&reinterpret_cast<const char&>(val));
+    // Get the formatter type through the context to allow different contexts
+    // have different extension points, e.g. `formatter<T>` for `format` and
+    // `printf_formatter<T>` for `printf`.
+    custom.format = format_custom_arg<
+        value_type, typename Context::template formatter_type<value_type>>;
+  }
+  value(unformattable);
+  value(unformattable_char);
+  value(unformattable_pointer);
+
+ private:
+  // Formats an argument of a custom type, such as a user-defined class.
+  template <typename T, typename Formatter>
+  static void format_custom_arg(void* arg,
+                                typename Context::parse_context_type& parse_ctx,
+                                Context& ctx) {
+    auto f = Formatter();
+    parse_ctx.advance_to(f.parse(parse_ctx));
+    using qualified_type =
+        conditional_t<has_const_formatter<T, Context>(), const T, T>;
+    // format must be const for compatibility with std::format and compilation.
+    const auto& cf = f;
+    ctx.advance_to(cf.format(*static_cast<qualified_type*>(arg), ctx));
+  }
+};
+
+// To minimize the number of types we need to deal with, long is translated
+// either to int or to long long depending on its size.
+enum { long_short = sizeof(long) == sizeof(int) };
+using long_type = conditional_t<long_short, int, long long>;
+using ulong_type = conditional_t<long_short, unsigned, unsigned long long>;
+
+template <typename T> struct format_as_result {
+  template <typename U,
+            FMT_ENABLE_IF(std::is_enum<U>::value || std::is_class<U>::value)>
+  static auto map(U*) -> remove_cvref_t<decltype(format_as(std::declval<U>()))>;
+  static auto map(...) -> void;
+
+  using type = decltype(map(static_cast<T*>(nullptr)));
+};
+template <typename T> using format_as_t = typename format_as_result<T>::type;
+
+template <typename T>
+struct has_format_as
+    : bool_constant<!std::is_same<format_as_t<T>, void>::value> {};
+
+#define FMT_MAP_API FMT_CONSTEXPR FMT_ALWAYS_INLINE
+
+// Maps formatting arguments to core types.
+// arg_mapper reports errors by returning unformattable instead of using
+// static_assert because it's used in the is_formattable trait.
+template <typename Context> struct arg_mapper {
+  using char_type = typename Context::char_type;
+
+  FMT_MAP_API auto map(signed char val) -> int { return val; }
+  FMT_MAP_API auto map(unsigned char val) -> unsigned { return val; }
+  FMT_MAP_API auto map(short val) -> int { return val; }
+  FMT_MAP_API auto map(unsigned short val) -> unsigned { return val; }
+  FMT_MAP_API auto map(int val) -> int { return val; }
+  FMT_MAP_API auto map(unsigned val) -> unsigned { return val; }
+  FMT_MAP_API auto map(long val) -> long_type { return val; }
+  FMT_MAP_API auto map(unsigned long val) -> ulong_type { return val; }
+  FMT_MAP_API auto map(long long val) -> long long { return val; }
+  FMT_MAP_API auto map(unsigned long long val) -> unsigned long long {
+    return val;
+  }
+  FMT_MAP_API auto map(int128_opt val) -> int128_opt { return val; }
+  FMT_MAP_API auto map(uint128_opt val) -> uint128_opt { return val; }
+  FMT_MAP_API auto map(bool val) -> bool { return val; }
+
+  template <typename T, FMT_ENABLE_IF(std::is_same<T, char>::value ||
+                                      std::is_same<T, char_type>::value)>
+  FMT_MAP_API auto map(T val) -> char_type {
+    return val;
+  }
+  template <typename T, enable_if_t<(std::is_same<T, wchar_t>::value ||
+#ifdef __cpp_char8_t
+                                     std::is_same<T, char8_t>::value ||
+#endif
+                                     std::is_same<T, char16_t>::value ||
+                                     std::is_same<T, char32_t>::value) &&
+                                        !std::is_same<T, char_type>::value,
+                                    int> = 0>
+  FMT_MAP_API auto map(T) -> unformattable_char {
+    return {};
+  }
+
+  FMT_MAP_API auto map(float val) -> float { return val; }
+  FMT_MAP_API auto map(double val) -> double { return val; }
+  FMT_MAP_API auto map(long double val) -> long double { return val; }
+
+  FMT_MAP_API auto map(char_type* val) -> const char_type* { return val; }
+  FMT_MAP_API auto map(const char_type* val) -> const char_type* { return val; }
+  template <typename T, typename Char = char_t<T>,
+            FMT_ENABLE_IF(std::is_same<Char, char_type>::value &&
+                          !std::is_pointer<T>::value)>
+  FMT_MAP_API auto map(const T& val) -> basic_string_view<Char> {
+    return to_string_view(val);
+  }
+  template <typename T, typename Char = char_t<T>,
+            FMT_ENABLE_IF(!std::is_same<Char, char_type>::value &&
+                          !std::is_pointer<T>::value)>
+  FMT_MAP_API auto map(const T&) -> unformattable_char {
+    return {};
+  }
+
+  FMT_MAP_API auto map(void* val) -> const void* { return val; }
+  FMT_MAP_API auto map(const void* val) -> const void* { return val; }
+  FMT_MAP_API auto map(volatile void* val) -> const void* {
+    return const_cast<const void*>(val);
+  }
+  FMT_MAP_API auto map(const volatile void* val) -> const void* {
+    return const_cast<const void*>(val);
+  }
+  FMT_MAP_API auto map(std::nullptr_t val) -> const void* { return val; }
+
+  // Use SFINAE instead of a const T* parameter to avoid a conflict with the
+  // array overload.
+  template <
+      typename T,
+      FMT_ENABLE_IF(
+          std::is_pointer<T>::value || std::is_member_pointer<T>::value ||
+          std::is_function<typename std::remove_pointer<T>::type>::value ||
+          (std::is_array<T>::value &&
+           !std::is_convertible<T, const char_type*>::value))>
+  FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer {
+    return {};
+  }
+
+  template <typename T, std::size_t N,
+            FMT_ENABLE_IF(!std::is_same<T, wchar_t>::value)>
+  FMT_MAP_API auto map(const T (&values)[N]) -> const T (&)[N] {
+    return values;
+  }
+
+  // Only map owning types because mapping views can be unsafe.
+  template <typename T, typename U = format_as_t<T>,
+            FMT_ENABLE_IF(std::is_arithmetic<U>::value)>
+  FMT_MAP_API auto map(const T& val) -> decltype(FMT_DECLTYPE_THIS map(U())) {
+    return map(format_as(val));
+  }
+
+  template <typename T, typename U = remove_const_t<T>>
+  struct formattable : bool_constant<has_const_formatter<U, Context>() ||
+                                     (has_formatter<U, Context>::value &&
+                                      !std::is_const<T>::value)> {};
+
+  template <typename T, FMT_ENABLE_IF(formattable<T>::value)>
+  FMT_MAP_API auto do_map(T& val) -> T& {
+    return val;
+  }
+  template <typename T, FMT_ENABLE_IF(!formattable<T>::value)>
+  FMT_MAP_API auto do_map(T&) -> unformattable {
+    return {};
+  }
+
+  // is_fundamental is used to allow formatters for extended FP types.
+  template <typename T, typename U = remove_const_t<T>,
+            FMT_ENABLE_IF(
+                (std::is_class<U>::value || std::is_enum<U>::value ||
+                 std::is_union<U>::value || std::is_fundamental<U>::value) &&
+                !has_to_string_view<U>::value && !is_char<U>::value &&
+                !is_named_arg<U>::value && !std::is_integral<U>::value &&
+                !std::is_arithmetic<format_as_t<U>>::value)>
+  FMT_MAP_API auto map(T& val) -> decltype(FMT_DECLTYPE_THIS do_map(val)) {
+    return do_map(val);
+  }
+
+  template <typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
+  FMT_MAP_API auto map(const T& named_arg)
+      -> decltype(FMT_DECLTYPE_THIS map(named_arg.value)) {
+    return map(named_arg.value);
+  }
+
+  auto map(...) -> unformattable { return {}; }
+};
+
+// A type constant after applying arg_mapper<Context>.
+template <typename T, typename Context>
+using mapped_type_constant =
+    type_constant<decltype(arg_mapper<Context>().map(std::declval<const T&>())),
+                  typename Context::char_type>;
+
+enum { packed_arg_bits = 4 };
+// Maximum number of arguments with packed types.
+enum { max_packed_args = 62 / packed_arg_bits };
+enum : unsigned long long { is_unpacked_bit = 1ULL << 63 };
+enum : unsigned long long { has_named_args_bit = 1ULL << 62 };
+
+template <typename It, typename T, typename Enable = void>
+struct is_output_iterator : std::false_type {};
+
+template <> struct is_output_iterator<appender, char> : std::true_type {};
+
+template <typename It, typename T>
+struct is_output_iterator<
+    It, T, void_t<decltype(*std::declval<It&>()++ = std::declval<T>())>>
+    : std::true_type {};
+
+// A type-erased reference to an std::locale to avoid a heavy <locale> include.
+class locale_ref {
+ private:
+  const void* locale_;  // A type-erased pointer to std::locale.
+
+ public:
+  constexpr locale_ref() : locale_(nullptr) {}
+  template <typename Locale> explicit locale_ref(const Locale& loc);
+
+  explicit operator bool() const noexcept { return locale_ != nullptr; }
+
+  template <typename Locale> auto get() const -> Locale;
+};
+
+template <typename> constexpr auto encode_types() -> unsigned long long {
+  return 0;
+}
+
+template <typename Context, typename Arg, typename... Args>
+constexpr auto encode_types() -> unsigned long long {
+  return static_cast<unsigned>(mapped_type_constant<Arg, Context>::value) |
+         (encode_types<Context, Args...>() << packed_arg_bits);
+}
+
+template <typename Context, typename... T, size_t NUM_ARGS = sizeof...(T)>
+constexpr unsigned long long make_descriptor() {
+  return NUM_ARGS <= max_packed_args ? encode_types<Context, T...>()
+                                     : is_unpacked_bit | NUM_ARGS;
+}
+
+// This type is intentionally undefined, only used for errors.
+template <typename T, typename Char>
+#if FMT_CLANG_VERSION && FMT_CLANG_VERSION <= 1500
+// https://github.com/fmtlib/fmt/issues/3796
+struct type_is_unformattable_for {
+};
+#else
+struct type_is_unformattable_for;
+#endif
+
+template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(PACKED)>
+FMT_CONSTEXPR auto make_arg(T& val) -> value<Context> {
+  using arg_type = remove_cvref_t<decltype(arg_mapper<Context>().map(val))>;
+
+  // Use enum instead of constexpr because the latter may generate code.
+  enum {
+    formattable_char = !std::is_same<arg_type, unformattable_char>::value
+  };
+  static_assert(formattable_char, "Mixing character types is disallowed.");
+
+  // Formatting of arbitrary pointers is disallowed. If you want to format a
+  // pointer cast it to `void*` or `const void*`. In particular, this forbids
+  // formatting of `[const] volatile char*` printed as bool by iostreams.
+  enum {
+    formattable_pointer = !std::is_same<arg_type, unformattable_pointer>::value
+  };
+  static_assert(formattable_pointer,
+                "Formatting of non-void pointers is disallowed.");
+
+  enum { formattable = !std::is_same<arg_type, unformattable>::value };
+#if defined(__cpp_if_constexpr)
+  if constexpr (!formattable)
+    type_is_unformattable_for<T, typename Context::char_type> _;
+#endif
+  static_assert(
+      formattable,
+      "Cannot format an argument. To make type T formattable provide a "
+      "formatter<T> specialization: https://fmt.dev/latest/api.html#udt");
+  return {arg_mapper<Context>().map(val)};
+}
+
+template <typename Context, typename T>
+FMT_CONSTEXPR auto make_arg(T& val) -> basic_format_arg<Context> {
+  auto arg = basic_format_arg<Context>();
+  arg.type_ = mapped_type_constant<T, Context>::value;
+  arg.value_ = make_arg<true, Context>(val);
+  return arg;
+}
+
+template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(!PACKED)>
+FMT_CONSTEXPR inline auto make_arg(T& val) -> basic_format_arg<Context> {
+  return make_arg<Context>(val);
+}
+
+template <typename Context, size_t NUM_ARGS>
+using arg_t = conditional_t<NUM_ARGS <= max_packed_args, value<Context>,
+                            basic_format_arg<Context>>;
+
+template <typename Char, typename T, FMT_ENABLE_IF(!is_named_arg<T>::value)>
+void init_named_arg(named_arg_info<Char>*, int& arg_index, int&, const T&) {
+  ++arg_index;
+}
+template <typename Char, typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
+void init_named_arg(named_arg_info<Char>* named_args, int& arg_index,
+                    int& named_arg_index, const T& arg) {
+  named_args[named_arg_index++] = {arg.name, arg_index++};
+}
+
+// An array of references to arguments. It can be implicitly converted to
+// `fmt::basic_format_args` for passing into type-erased formatting functions
+// such as `fmt::vformat`.
+template <typename Context, size_t NUM_ARGS, size_t NUM_NAMED_ARGS,
+          unsigned long long DESC>
+struct format_arg_store {
+  // args_[0].named_args points to named_args to avoid bloating format_args.
+  // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
+  static constexpr size_t ARGS_ARR_SIZE = 1 + (NUM_ARGS != 0 ? NUM_ARGS : +1);
+
+  arg_t<Context, NUM_ARGS> args[ARGS_ARR_SIZE];
+  named_arg_info<typename Context::char_type> named_args[NUM_NAMED_ARGS];
+
+  template <typename... T>
+  FMT_MAP_API format_arg_store(T&... values)
+      : args{{named_args, NUM_NAMED_ARGS},
+             make_arg<NUM_ARGS <= max_packed_args, Context>(values)...} {
+    using dummy = int[];
+    int arg_index = 0, named_arg_index = 0;
+    (void)dummy{
+        0,
+        (init_named_arg(named_args, arg_index, named_arg_index, values), 0)...};
+  }
+
+  format_arg_store(format_arg_store&& rhs) {
+    args[0] = {named_args, NUM_NAMED_ARGS};
+    for (size_t i = 1; i < ARGS_ARR_SIZE; ++i) args[i] = rhs.args[i];
+    for (size_t i = 0; i < NUM_NAMED_ARGS; ++i)
+      named_args[i] = rhs.named_args[i];
+  }
+
+  format_arg_store(const format_arg_store& rhs) = delete;
+  format_arg_store& operator=(const format_arg_store& rhs) = delete;
+  format_arg_store& operator=(format_arg_store&& rhs) = delete;
+};
+
+// A specialization of format_arg_store without named arguments.
+// It is a plain struct to reduce binary size in debug mode.
+template <typename Context, size_t NUM_ARGS, unsigned long long DESC>
+struct format_arg_store<Context, NUM_ARGS, 0, DESC> {
+  // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
+  arg_t<Context, NUM_ARGS> args[NUM_ARGS != 0 ? NUM_ARGS : +1];
+};
+
+}  // namespace detail
+FMT_BEGIN_EXPORT
+
+// A formatting argument. Context is a template parameter for the compiled API
+// where output can be unbuffered.
+template <typename Context> class basic_format_arg {
+ private:
+  detail::value<Context> value_;
+  detail::type type_;
+
+  template <typename ContextType, typename T>
+  friend FMT_CONSTEXPR auto detail::make_arg(T& value)
+      -> basic_format_arg<ContextType>;
+
+  friend class basic_format_args<Context>;
+  friend class dynamic_format_arg_store<Context>;
+
+  using char_type = typename Context::char_type;
+
+  template <typename, size_t, size_t, unsigned long long>
+  friend struct detail::format_arg_store;
+
+  basic_format_arg(const detail::named_arg_info<char_type>* args, size_t size)
+      : value_(args, size) {}
+
+ public:
+  class handle {
+   public:
+    explicit handle(detail::custom_value<Context> custom) : custom_(custom) {}
+
+    void format(typename Context::parse_context_type& parse_ctx,
+                Context& ctx) const {
+      custom_.format(custom_.value, parse_ctx, ctx);
+    }
+
+   private:
+    detail::custom_value<Context> custom_;
+  };
+
+  constexpr basic_format_arg() : type_(detail::type::none_type) {}
+
+  constexpr explicit operator bool() const noexcept {
+    return type_ != detail::type::none_type;
+  }
+
+  auto type() const -> detail::type { return type_; }
+
+  auto is_integral() const -> bool { return detail::is_integral_type(type_); }
+  auto is_arithmetic() const -> bool {
+    return detail::is_arithmetic_type(type_);
+  }
+
+  /**
+   * Visits an argument dispatching to the appropriate visit method based on
+   * the argument type. For example, if the argument type is `double` then
+   * `vis(value)` will be called with the value of type `double`.
+   */
+  template <typename Visitor>
+  FMT_CONSTEXPR FMT_INLINE auto visit(Visitor&& vis) const -> decltype(vis(0)) {
+    switch (type_) {
+    case detail::type::none_type:
+      break;
+    case detail::type::int_type:
+      return vis(value_.int_value);
+    case detail::type::uint_type:
+      return vis(value_.uint_value);
+    case detail::type::long_long_type:
+      return vis(value_.long_long_value);
+    case detail::type::ulong_long_type:
+      return vis(value_.ulong_long_value);
+    case detail::type::int128_type:
+      return vis(detail::convert_for_visit(value_.int128_value));
+    case detail::type::uint128_type:
+      return vis(detail::convert_for_visit(value_.uint128_value));
+    case detail::type::bool_type:
+      return vis(value_.bool_value);
+    case detail::type::char_type:
+      return vis(value_.char_value);
+    case detail::type::float_type:
+      return vis(value_.float_value);
+    case detail::type::double_type:
+      return vis(value_.double_value);
+    case detail::type::long_double_type:
+      return vis(value_.long_double_value);
+    case detail::type::cstring_type:
+      return vis(value_.string.data);
+    case detail::type::string_type:
+      using sv = basic_string_view<typename Context::char_type>;
+      return vis(sv(value_.string.data, value_.string.size));
+    case detail::type::pointer_type:
+      return vis(value_.pointer);
+    case detail::type::custom_type:
+      return vis(typename basic_format_arg<Context>::handle(value_.custom));
+    }
+    return vis(monostate());
+  }
+
+  auto format_custom(const char_type* parse_begin,
+                     typename Context::parse_context_type& parse_ctx,
+                     Context& ctx) -> bool {
+    if (type_ != detail::type::custom_type) return false;
+    parse_ctx.advance_to(parse_begin);
+    value_.custom.format(value_.custom.value, parse_ctx, ctx);
+    return true;
+  }
+};
+
+template <typename Visitor, typename Context>
+FMT_DEPRECATED FMT_CONSTEXPR auto visit_format_arg(
+    Visitor&& vis, const basic_format_arg<Context>& arg) -> decltype(vis(0)) {
+  return arg.visit(static_cast<Visitor&&>(vis));
+}
+
+/**
+ * A view of a collection of formatting arguments. To avoid lifetime issues it
+ * should only be used as a parameter type in type-erased functions such as
+ * `vformat`:
+ *
+ *     void vlog(fmt::string_view fmt, fmt::format_args args);  // OK
+ *     fmt::format_args args = fmt::make_format_args();  // Dangling reference
+ */
+template <typename Context> class basic_format_args {
+ public:
+  using size_type = int;
+  using format_arg = basic_format_arg<Context>;
+
+ private:
+  // A descriptor that contains information about formatting arguments.
+  // If the number of arguments is less or equal to max_packed_args then
+  // argument types are passed in the descriptor. This reduces binary code size
+  // per formatting function call.
+  unsigned long long desc_;
+  union {
+    // If is_packed() returns true then argument values are stored in values_;
+    // otherwise they are stored in args_. This is done to improve cache
+    // locality and reduce compiled code size since storing larger objects
+    // may require more code (at least on x86-64) even if the same amount of
+    // data is actually copied to stack. It saves ~10% on the bloat test.
+    const detail::value<Context>* values_;
+    const format_arg* args_;
+  };
+
+  constexpr auto is_packed() const -> bool {
+    return (desc_ & detail::is_unpacked_bit) == 0;
+  }
+  constexpr auto has_named_args() const -> bool {
+    return (desc_ & detail::has_named_args_bit) != 0;
+  }
+
+  FMT_CONSTEXPR auto type(int index) const -> detail::type {
+    int shift = index * detail::packed_arg_bits;
+    unsigned int mask = (1 << detail::packed_arg_bits) - 1;
+    return static_cast<detail::type>((desc_ >> shift) & mask);
+  }
+
+ public:
+  constexpr basic_format_args() : desc_(0), args_(nullptr) {}
+
+  /// Constructs a `basic_format_args` object from `format_arg_store`.
+  template <size_t NUM_ARGS, size_t NUM_NAMED_ARGS, unsigned long long DESC,
+            FMT_ENABLE_IF(NUM_ARGS <= detail::max_packed_args)>
+  constexpr FMT_ALWAYS_INLINE basic_format_args(
+      const detail::format_arg_store<Context, NUM_ARGS, NUM_NAMED_ARGS, DESC>&
+          store)
+      : desc_(DESC), values_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {}
+
+  template <size_t NUM_ARGS, size_t NUM_NAMED_ARGS, unsigned long long DESC,
+            FMT_ENABLE_IF(NUM_ARGS > detail::max_packed_args)>
+  constexpr basic_format_args(
+      const detail::format_arg_store<Context, NUM_ARGS, NUM_NAMED_ARGS, DESC>&
+          store)
+      : desc_(DESC), args_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {}
+
+  /// Constructs a `basic_format_args` object from `dynamic_format_arg_store`.
+  constexpr basic_format_args(const dynamic_format_arg_store<Context>& store)
+      : desc_(store.get_types()), args_(store.data()) {}
+
+  /// Constructs a `basic_format_args` object from a dynamic list of arguments.
+  constexpr basic_format_args(const format_arg* args, int count)
+      : desc_(detail::is_unpacked_bit | detail::to_unsigned(count)),
+        args_(args) {}
+
+  /// Returns the argument with the specified id.
+  FMT_CONSTEXPR auto get(int id) const -> format_arg {
+    format_arg arg;
+    if (!is_packed()) {
+      if (id < max_size()) arg = args_[id];
+      return arg;
+    }
+    if (static_cast<unsigned>(id) >= detail::max_packed_args) return arg;
+    arg.type_ = type(id);
+    if (arg.type_ == detail::type::none_type) return arg;
+    arg.value_ = values_[id];
+    return arg;
+  }
+
+  template <typename Char>
+  auto get(basic_string_view<Char> name) const -> format_arg {
+    int id = get_id(name);
+    return id >= 0 ? get(id) : format_arg();
+  }
+
+  template <typename Char>
+  FMT_CONSTEXPR auto get_id(basic_string_view<Char> name) const -> int {
+    if (!has_named_args()) return -1;
+    const auto& named_args =
+        (is_packed() ? values_[-1] : args_[-1].value_).named_args;
+    for (size_t i = 0; i < named_args.size; ++i) {
+      if (named_args.data[i].name == name) return named_args.data[i].id;
+    }
+    return -1;
+  }
+
+  auto max_size() const -> int {
+    unsigned long long max_packed = detail::max_packed_args;
+    return static_cast<int>(is_packed() ? max_packed
+                                        : desc_ & ~detail::is_unpacked_bit);
+  }
+};
+
+// A formatting context.
+class context {
+ private:
+  appender out_;
+  basic_format_args<context> args_;
+  detail::locale_ref loc_;
+
+ public:
+  /// The character type for the output.
+  using char_type = char;
+
+  using iterator = appender;
+  using format_arg = basic_format_arg<context>;
+  using parse_context_type = basic_format_parse_context<char>;
+  template <typename T> using formatter_type = formatter<T, char>;
+
+  /// Constructs a `basic_format_context` object. References to the arguments
+  /// are stored in the object so make sure they have appropriate lifetimes.
+  FMT_CONSTEXPR context(iterator out, basic_format_args<context> ctx_args,
+                        detail::locale_ref loc = {})
+      : out_(out), args_(ctx_args), loc_(loc) {}
+  context(context&&) = default;
+  context(const context&) = delete;
+  void operator=(const context&) = delete;
+
+  FMT_CONSTEXPR auto arg(int id) const -> format_arg { return args_.get(id); }
+  auto arg(string_view name) -> format_arg { return args_.get(name); }
+  FMT_CONSTEXPR auto arg_id(string_view name) -> int {
+    return args_.get_id(name);
+  }
+  auto args() const -> const basic_format_args<context>& { return args_; }
+
+  // Returns an iterator to the beginning of the output range.
+  FMT_CONSTEXPR auto out() -> iterator { return out_; }
+
+  // Advances the begin iterator to `it`.
+  void advance_to(iterator) {}
+
+  FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; }
+};
+
+template <typename OutputIt, typename Char> class generic_context;
+
+// Longer aliases for C++20 compatibility.
+template <typename OutputIt, typename Char>
+using basic_format_context =
+    conditional_t<std::is_same<OutputIt, appender>::value, context,
+                  generic_context<OutputIt, Char>>;
+using format_context = context;
+
+template <typename Char>
+using buffered_context = basic_format_context<basic_appender<Char>, Char>;
+
+template <typename T, typename Char = char>
+using is_formattable = bool_constant<!std::is_base_of<
+    detail::unformattable, decltype(detail::arg_mapper<buffered_context<Char>>()
+                                        .map(std::declval<T&>()))>::value>;
+
+#if FMT_USE_CONCEPTS
+template <typename T, typename Char = char>
+concept formattable = is_formattable<remove_reference_t<T>, Char>::value;
+#endif
+
+/**
+ * Constructs an object that stores references to arguments and can be
+ * implicitly converted to `format_args`. `Context` can be omitted in which case
+ * it defaults to `format_context`. See `arg` for lifetime considerations.
+ */
+// Take arguments by lvalue references to avoid some lifetime issues, e.g.
+//   auto args = make_format_args(std::string());
+template <typename Context = format_context, typename... T,
+          size_t NUM_ARGS = sizeof...(T),
+          size_t NUM_NAMED_ARGS = detail::count_named_args<T...>(),
+          unsigned long long DESC = detail::make_descriptor<Context, T...>(),
+          FMT_ENABLE_IF(NUM_NAMED_ARGS == 0)>
+constexpr FMT_ALWAYS_INLINE auto make_format_args(T&... args)
+    -> detail::format_arg_store<Context, NUM_ARGS, 0, DESC> {
+  return {{detail::make_arg<NUM_ARGS <= detail::max_packed_args, Context>(
+      args)...}};
+}
+
+#ifndef FMT_DOC
+template <typename Context = format_context, typename... T,
+          size_t NUM_NAMED_ARGS = detail::count_named_args<T...>(),
+          unsigned long long DESC =
+              detail::make_descriptor<Context, T...>() |
+              static_cast<unsigned long long>(detail::has_named_args_bit),
+          FMT_ENABLE_IF(NUM_NAMED_ARGS != 0)>
+constexpr auto make_format_args(T&... args)
+    -> detail::format_arg_store<Context, sizeof...(T), NUM_NAMED_ARGS, DESC> {
+  return {args...};
+}
+#endif
+
+/**
+ * Returns a named argument to be used in a formatting function.
+ * It should only be used in a call to a formatting function or
+ * `dynamic_format_arg_store::push_back`.
+ *
+ * **Example**:
+ *
+ *     fmt::print("The answer is {answer}.", fmt::arg("answer", 42));
+ */
+template <typename Char, typename T>
+inline auto arg(const Char* name, const T& arg) -> detail::named_arg<Char, T> {
+  static_assert(!detail::is_named_arg<T>(), "nested named arguments");
+  return {name, arg};
+}
+FMT_END_EXPORT
+
+/// An alias for `basic_format_args<format_context>`.
+// A separate type would result in shorter symbols but break ABI compatibility
+// between clang and gcc on ARM (#1919).
+FMT_EXPORT using format_args = basic_format_args<format_context>;
+
+// We cannot use enum classes as bit fields because of a gcc bug, so we put them
+// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414).
+// Additionally, if an underlying type is specified, older gcc incorrectly warns
+// that the type is too small. Both bugs are fixed in gcc 9.3.
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903
+#  define FMT_ENUM_UNDERLYING_TYPE(type)
+#else
+#  define FMT_ENUM_UNDERLYING_TYPE(type) : type
+#endif
+namespace align {
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center,
+                                                  numeric};
+}
+using align_t = align::type;
+namespace sign {
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space};
+}
+using sign_t = sign::type;
+
+namespace detail {
+
+template <typename Char>
+using unsigned_char = typename conditional_t<std::is_integral<Char>::value,
+                                             std::make_unsigned<Char>,
+                                             type_identity<unsigned>>::type;
+
+// Character (code unit) type is erased to prevent template bloat.
+struct fill_t {
+ private:
+  enum { max_size = 4 };
+  char data_[max_size] = {' '};
+  unsigned char size_ = 1;
+
+ public:
+  template <typename Char>
+  FMT_CONSTEXPR void operator=(basic_string_view<Char> s) {
+    auto size = s.size();
+    size_ = static_cast<unsigned char>(size);
+    if (size == 1) {
+      unsigned uchar = static_cast<unsigned_char<Char>>(s[0]);
+      data_[0] = static_cast<char>(uchar);
+      data_[1] = static_cast<char>(uchar >> 8);
+      return;
+    }
+    FMT_ASSERT(size <= max_size, "invalid fill");
+    for (size_t i = 0; i < size; ++i) data_[i] = static_cast<char>(s[i]);
+  }
+
+  FMT_CONSTEXPR void operator=(char c) {
+    data_[0] = c;
+    size_ = 1;
+  }
+
+  constexpr auto size() const -> size_t { return size_; }
+
+  template <typename Char> constexpr auto get() const -> Char {
+    using uchar = unsigned char;
+    return static_cast<Char>(static_cast<uchar>(data_[0]) |
+                             (static_cast<uchar>(data_[1]) << 8));
+  }
+
+  template <typename Char, FMT_ENABLE_IF(std::is_same<Char, char>::value)>
+  constexpr auto data() const -> const Char* {
+    return data_;
+  }
+  template <typename Char, FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
+  constexpr auto data() const -> const Char* {
+    return nullptr;
+  }
+};
+}  // namespace detail
+
+enum class presentation_type : unsigned char {
+  // Common specifiers:
+  none = 0,
+  debug = 1,   // '?'
+  string = 2,  // 's' (string, bool)
+
+  // Integral, bool and character specifiers:
+  dec = 3,  // 'd'
+  hex,      // 'x' or 'X'
+  oct,      // 'o'
+  bin,      // 'b' or 'B'
+  chr,      // 'c'
+
+  // String and pointer specifiers:
+  pointer = 3,  // 'p'
+
+  // Floating-point specifiers:
+  exp = 1,  // 'e' or 'E' (1 since there is no FP debug presentation)
+  fixed,    // 'f' or 'F'
+  general,  // 'g' or 'G'
+  hexfloat  // 'a' or 'A'
+};
+
+// Format specifiers for built-in and string types.
+struct format_specs {
+  int width;
+  int precision;
+  presentation_type type;
+  align_t align : 4;
+  sign_t sign : 3;
+  bool upper : 1;  // An uppercase version e.g. 'X' for 'x'.
+  bool alt : 1;    // Alternate form ('#').
+  bool localized : 1;
+  detail::fill_t fill;
+
+  constexpr format_specs()
+      : width(0),
+        precision(-1),
+        type(presentation_type::none),
+        align(align::none),
+        sign(sign::none),
+        upper(false),
+        alt(false),
+        localized(false) {}
+};
+
+namespace detail {
+
+enum class arg_id_kind { none, index, name };
+
+// An argument reference.
+template <typename Char> struct arg_ref {
+  FMT_CONSTEXPR arg_ref() : kind(arg_id_kind::none), val() {}
+
+  FMT_CONSTEXPR explicit arg_ref(int index)
+      : kind(arg_id_kind::index), val(index) {}
+  FMT_CONSTEXPR explicit arg_ref(basic_string_view<Char> name)
+      : kind(arg_id_kind::name), val(name) {}
+
+  FMT_CONSTEXPR auto operator=(int idx) -> arg_ref& {
+    kind = arg_id_kind::index;
+    val.index = idx;
+    return *this;
+  }
+
+  arg_id_kind kind;
+  union value {
+    FMT_CONSTEXPR value(int idx = 0) : index(idx) {}
+    FMT_CONSTEXPR value(basic_string_view<Char> n) : name(n) {}
+
+    int index;
+    basic_string_view<Char> name;
+  } val;
+};
+
+// Format specifiers with width and precision resolved at formatting rather
+// than parsing time to allow reusing the same parsed specifiers with
+// different sets of arguments (precompilation of format strings).
+template <typename Char = char> struct dynamic_format_specs : format_specs {
+  arg_ref<Char> width_ref;
+  arg_ref<Char> precision_ref;
+};
+
+// Converts a character to ASCII. Returns '\0' on conversion failure.
+template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value)>
+constexpr auto to_ascii(Char c) -> char {
+  return c <= 0xff ? static_cast<char>(c) : '\0';
+}
+
+// Returns the number of code units in a code point or 1 on error.
+template <typename Char>
+FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int {
+  if (const_check(sizeof(Char) != 1)) return 1;
+  auto c = static_cast<unsigned char>(*begin);
+  return static_cast<int>((0x3a55000000000000ull >> (2 * (c >> 3))) & 0x3) + 1;
+}
+
+// Return the result via the out param to workaround gcc bug 77539.
+template <bool IS_CONSTEXPR, typename T, typename Ptr = const T*>
+FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool {
+  for (out = first; out != last; ++out) {
+    if (*out == value) return true;
+  }
+  return false;
+}
+
+template <>
+inline auto find<false, char>(const char* first, const char* last, char value,
+                              const char*& out) -> bool {
+  out =
+      static_cast<const char*>(memchr(first, value, to_unsigned(last - first)));
+  return out != nullptr;
+}
+
+// Parses the range [begin, end) as an unsigned integer. This function assumes
+// that the range is non-empty and the first character is a digit.
+template <typename Char>
+FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end,
+                                         int error_value) noexcept -> int {
+  FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', "");
+  unsigned value = 0, prev = 0;
+  auto p = begin;
+  do {
+    prev = value;
+    value = value * 10 + unsigned(*p - '0');
+    ++p;
+  } while (p != end && '0' <= *p && *p <= '9');
+  auto num_digits = p - begin;
+  begin = p;
+  int digits10 = static_cast<int>(sizeof(int) * CHAR_BIT * 3 / 10);
+  if (num_digits <= digits10) return static_cast<int>(value);
+  // Check for overflow.
+  unsigned max = INT_MAX;
+  return num_digits == digits10 + 1 &&
+                 prev * 10ull + unsigned(p[-1] - '0') <= max
+             ? static_cast<int>(value)
+             : error_value;
+}
+
+FMT_CONSTEXPR inline auto parse_align(char c) -> align_t {
+  switch (c) {
+  case '<':
+    return align::left;
+  case '>':
+    return align::right;
+  case '^':
+    return align::center;
+  }
+  return align::none;
+}
+
+template <typename Char> constexpr auto is_name_start(Char c) -> bool {
+  return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_';
+}
+
+template <typename Char, typename Handler>
+FMT_CONSTEXPR auto do_parse_arg_id(const Char* begin, const Char* end,
+                                   Handler&& handler) -> const Char* {
+  Char c = *begin;
+  if (c >= '0' && c <= '9') {
+    int index = 0;
+    if (c != '0')
+      index = parse_nonnegative_int(begin, end, INT_MAX);
+    else
+      ++begin;
+    if (begin == end || (*begin != '}' && *begin != ':'))
+      report_error("invalid format string");
+    else
+      handler.on_index(index);
+    return begin;
+  }
+  if (!is_name_start(c)) {
+    report_error("invalid format string");
+    return begin;
+  }
+  auto it = begin;
+  do {
+    ++it;
+  } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9')));
+  handler.on_name({begin, to_unsigned(it - begin)});
+  return it;
+}
+
+template <typename Char, typename Handler>
+FMT_CONSTEXPR auto parse_arg_id(const Char* begin, const Char* end,
+                                Handler&& handler) -> const Char* {
+  FMT_ASSERT(begin != end, "");
+  Char c = *begin;
+  if (c != '}' && c != ':') return do_parse_arg_id(begin, end, handler);
+  handler.on_auto();
+  return begin;
+}
+
+template <typename Char> struct dynamic_spec_id_handler {
+  basic_format_parse_context<Char>& ctx;
+  arg_ref<Char>& ref;
+
+  FMT_CONSTEXPR void on_auto() {
+    int id = ctx.next_arg_id();
+    ref = arg_ref<Char>(id);
+    ctx.check_dynamic_spec(id);
+  }
+  FMT_CONSTEXPR void on_index(int id) {
+    ref = arg_ref<Char>(id);
+    ctx.check_arg_id(id);
+    ctx.check_dynamic_spec(id);
+  }
+  FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
+    ref = arg_ref<Char>(id);
+    ctx.check_arg_id(id);
+  }
+};
+
+// Parses [integer | "{" [arg_id] "}"].
+template <typename Char>
+FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end,
+                                      int& value, arg_ref<Char>& ref,
+                                      basic_format_parse_context<Char>& ctx)
+    -> const Char* {
+  FMT_ASSERT(begin != end, "");
+  if ('0' <= *begin && *begin <= '9') {
+    int val = parse_nonnegative_int(begin, end, -1);
+    if (val != -1)
+      value = val;
+    else
+      report_error("number is too big");
+  } else if (*begin == '{') {
+    ++begin;
+    auto handler = dynamic_spec_id_handler<Char>{ctx, ref};
+    if (begin != end) begin = parse_arg_id(begin, end, handler);
+    if (begin != end && *begin == '}') return ++begin;
+    report_error("invalid format string");
+  }
+  return begin;
+}
+
+template <typename Char>
+FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end,
+                                   int& value, arg_ref<Char>& ref,
+                                   basic_format_parse_context<Char>& ctx)
+    -> const Char* {
+  ++begin;
+  if (begin == end || *begin == '}') {
+    report_error("invalid precision");
+    return begin;
+  }
+  return parse_dynamic_spec(begin, end, value, ref, ctx);
+}
+
+enum class state { start, align, sign, hash, zero, width, precision, locale };
+
+// Parses standard format specifiers.
+template <typename Char>
+FMT_CONSTEXPR auto parse_format_specs(const Char* begin, const Char* end,
+                                      dynamic_format_specs<Char>& specs,
+                                      basic_format_parse_context<Char>& ctx,
+                                      type arg_type) -> const Char* {
+  auto c = '\0';
+  if (end - begin > 1) {
+    auto next = to_ascii(begin[1]);
+    c = parse_align(next) == align::none ? to_ascii(*begin) : '\0';
+  } else {
+    if (begin == end) return begin;
+    c = to_ascii(*begin);
+  }
+
+  struct {
+    state current_state = state::start;
+    FMT_CONSTEXPR void operator()(state s, bool valid = true) {
+      if (current_state >= s || !valid)
+        report_error("invalid format specifier");
+      current_state = s;
+    }
+  } enter_state;
+
+  using pres = presentation_type;
+  constexpr auto integral_set = sint_set | uint_set | bool_set | char_set;
+  struct {
+    const Char*& begin;
+    dynamic_format_specs<Char>& specs;
+    type arg_type;
+
+    FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* {
+      if (!in(arg_type, set)) {
+        if (arg_type == type::none_type) return begin;
+        report_error("invalid format specifier");
+      }
+      specs.type = pres_type;
+      return begin + 1;
+    }
+  } parse_presentation_type{begin, specs, arg_type};
+
+  for (;;) {
+    switch (c) {
+    case '<':
+    case '>':
+    case '^':
+      enter_state(state::align);
+      specs.align = parse_align(c);
+      ++begin;
+      break;
+    case '+':
+    case '-':
+    case ' ':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::sign, in(arg_type, sint_set | float_set));
+      switch (c) {
+      case '+':
+        specs.sign = sign::plus;
+        break;
+      case '-':
+        specs.sign = sign::minus;
+        break;
+      case ' ':
+        specs.sign = sign::space;
+        break;
+      }
+      ++begin;
+      break;
+    case '#':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::hash, is_arithmetic_type(arg_type));
+      specs.alt = true;
+      ++begin;
+      break;
+    case '0':
+      enter_state(state::zero);
+      if (!is_arithmetic_type(arg_type)) {
+        if (arg_type == type::none_type) return begin;
+        report_error("format specifier requires numeric argument");
+      }
+      if (specs.align == align::none) {
+        // Ignore 0 if align is specified for compatibility with std::format.
+        specs.align = align::numeric;
+        specs.fill = '0';
+      }
+      ++begin;
+      break;
+    case '1':
+    case '2':
+    case '3':
+    case '4':
+    case '5':
+    case '6':
+    case '7':
+    case '8':
+    case '9':
+    case '{':
+      enter_state(state::width);
+      begin = parse_dynamic_spec(begin, end, specs.width, specs.width_ref, ctx);
+      break;
+    case '.':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::precision,
+                  in(arg_type, float_set | string_set | cstring_set));
+      begin = parse_precision(begin, end, specs.precision, specs.precision_ref,
+                              ctx);
+      break;
+    case 'L':
+      if (arg_type == type::none_type) return begin;
+      enter_state(state::locale, is_arithmetic_type(arg_type));
+      specs.localized = true;
+      ++begin;
+      break;
+    case 'd':
+      return parse_presentation_type(pres::dec, integral_set);
+    case 'X':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'x':
+      return parse_presentation_type(pres::hex, integral_set);
+    case 'o':
+      return parse_presentation_type(pres::oct, integral_set);
+    case 'B':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'b':
+      return parse_presentation_type(pres::bin, integral_set);
+    case 'E':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'e':
+      return parse_presentation_type(pres::exp, float_set);
+    case 'F':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'f':
+      return parse_presentation_type(pres::fixed, float_set);
+    case 'G':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'g':
+      return parse_presentation_type(pres::general, float_set);
+    case 'A':
+      specs.upper = true;
+      FMT_FALLTHROUGH;
+    case 'a':
+      return parse_presentation_type(pres::hexfloat, float_set);
+    case 'c':
+      if (arg_type == type::bool_type) report_error("invalid format specifier");
+      return parse_presentation_type(pres::chr, integral_set);
+    case 's':
+      return parse_presentation_type(pres::string,
+                                     bool_set | string_set | cstring_set);
+    case 'p':
+      return parse_presentation_type(pres::pointer, pointer_set | cstring_set);
+    case '?':
+      return parse_presentation_type(pres::debug,
+                                     char_set | string_set | cstring_set);
+    case '}':
+      return begin;
+    default: {
+      if (*begin == '}') return begin;
+      // Parse fill and alignment.
+      auto fill_end = begin + code_point_length(begin);
+      if (end - fill_end <= 0) {
+        report_error("invalid format specifier");
+        return begin;
+      }
+      if (*begin == '{') {
+        report_error("invalid fill character '{'");
+        return begin;
+      }
+      auto align = parse_align(to_ascii(*fill_end));
+      enter_state(state::align, align != align::none);
+      specs.fill =
+          basic_string_view<Char>(begin, to_unsigned(fill_end - begin));
+      specs.align = align;
+      begin = fill_end + 1;
+    }
+    }
+    if (begin == end) return begin;
+    c = to_ascii(*begin);
+  }
+}
+
+template <typename Char, typename Handler>
+FMT_CONSTEXPR auto parse_replacement_field(const Char* begin, const Char* end,
+                                           Handler&& handler) -> const Char* {
+  struct id_adapter {
+    Handler& handler;
+    int arg_id;
+
+    FMT_CONSTEXPR void on_auto() { arg_id = handler.on_arg_id(); }
+    FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); }
+    FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
+      arg_id = handler.on_arg_id(id);
+    }
+  };
+
+  ++begin;
+  if (begin == end) return handler.on_error("invalid format string"), end;
+  if (*begin == '}') {
+    handler.on_replacement_field(handler.on_arg_id(), begin);
+  } else if (*begin == '{') {
+    handler.on_text(begin, begin + 1);
+  } else {
+    auto adapter = id_adapter{handler, 0};
+    begin = parse_arg_id(begin, end, adapter);
+    Char c = begin != end ? *begin : Char();
+    if (c == '}') {
+      handler.on_replacement_field(adapter.arg_id, begin);
+    } else if (c == ':') {
+      begin = handler.on_format_specs(adapter.arg_id, begin + 1, end);
+      if (begin == end || *begin != '}')
+        return handler.on_error("unknown format specifier"), end;
+    } else {
+      return handler.on_error("missing '}' in format string"), end;
+    }
+  }
+  return begin + 1;
+}
+
+template <bool IS_CONSTEXPR, typename Char, typename Handler>
+FMT_CONSTEXPR void parse_format_string(basic_string_view<Char> format_str,
+                                       Handler&& handler) {
+  auto begin = format_str.data();
+  auto end = begin + format_str.size();
+  if (end - begin < 32) {
+    // Use a simple loop instead of memchr for small strings.
+    const Char* p = begin;
+    while (p != end) {
+      auto c = *p++;
+      if (c == '{') {
+        handler.on_text(begin, p - 1);
+        begin = p = parse_replacement_field(p - 1, end, handler);
+      } else if (c == '}') {
+        if (p == end || *p != '}')
+          return handler.on_error("unmatched '}' in format string");
+        handler.on_text(begin, p);
+        begin = ++p;
+      }
+    }
+    handler.on_text(begin, end);
+    return;
+  }
+  struct writer {
+    FMT_CONSTEXPR void operator()(const Char* from, const Char* to) {
+      if (from == to) return;
+      for (;;) {
+        const Char* p = nullptr;
+        if (!find<IS_CONSTEXPR>(from, to, Char('}'), p))
+          return handler_.on_text(from, to);
+        ++p;
+        if (p == to || *p != '}')
+          return handler_.on_error("unmatched '}' in format string");
+        handler_.on_text(from, p);
+        from = p + 1;
+      }
+    }
+    Handler& handler_;
+  } write = {handler};
+  while (begin != end) {
+    // Doing two passes with memchr (one for '{' and another for '}') is up to
+    // 2.5x faster than the naive one-pass implementation on big format strings.
+    const Char* p = begin;
+    if (*begin != '{' && !find<IS_CONSTEXPR>(begin + 1, end, Char('{'), p))
+      return write(begin, end);
+    write(begin, p);
+    begin = parse_replacement_field(p, end, handler);
+  }
+}
+
+template <typename T, bool = is_named_arg<T>::value> struct strip_named_arg {
+  using type = T;
+};
+template <typename T> struct strip_named_arg<T, true> {
+  using type = remove_cvref_t<decltype(T::value)>;
+};
+
+template <typename T, typename ParseContext>
+FMT_VISIBILITY("hidden")  // Suppress an ld warning on macOS (#3769).
+FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx)
+    -> decltype(ctx.begin()) {
+  using char_type = typename ParseContext::char_type;
+  using context = buffered_context<char_type>;
+  using mapped_type = conditional_t<
+      mapped_type_constant<T, context>::value != type::custom_type,
+      decltype(arg_mapper<context>().map(std::declval<const T&>())),
+      typename strip_named_arg<T>::type>;
+#if defined(__cpp_if_constexpr)
+  if constexpr (std::is_default_constructible<
+                    formatter<mapped_type, char_type>>::value) {
+    return formatter<mapped_type, char_type>().parse(ctx);
+  } else {
+    type_is_unformattable_for<T, char_type> _;
+    return ctx.begin();
+  }
+#else
+  return formatter<mapped_type, char_type>().parse(ctx);
+#endif
+}
+
+// Checks char specs and returns true iff the presentation type is char-like.
+FMT_CONSTEXPR inline auto check_char_specs(const format_specs& specs) -> bool {
+  if (specs.type != presentation_type::none &&
+      specs.type != presentation_type::chr &&
+      specs.type != presentation_type::debug) {
+    return false;
+  }
+  if (specs.align == align::numeric || specs.sign != sign::none || specs.alt)
+    report_error("invalid format specifier for char");
+  return true;
+}
+
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+template <int N, typename T, typename... Args, typename Char>
+constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
+  if constexpr (is_statically_named_arg<T>()) {
+    if (name == T::name) return N;
+  }
+  if constexpr (sizeof...(Args) > 0)
+    return get_arg_index_by_name<N + 1, Args...>(name);
+  (void)name;  // Workaround an MSVC bug about "unused" parameter.
+  return -1;
+}
+#endif
+
+template <typename... Args, typename Char>
+FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+  if constexpr (sizeof...(Args) > 0)
+    return get_arg_index_by_name<0, Args...>(name);
+#endif
+  (void)name;
+  return -1;
+}
+
+template <typename Char, typename... Args> class format_string_checker {
+ private:
+  using parse_context_type = compile_parse_context<Char>;
+  static constexpr int num_args = sizeof...(Args);
+
+  // Format specifier parsing function.
+  // In the future basic_format_parse_context will replace compile_parse_context
+  // here and will use is_constant_evaluated and downcasting to access the data
+  // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1.
+  using parse_func = const Char* (*)(parse_context_type&);
+
+  type types_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+  parse_context_type context_;
+  parse_func parse_funcs_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+
+ public:
+  explicit FMT_CONSTEXPR format_string_checker(basic_string_view<Char> fmt)
+      : types_{mapped_type_constant<Args, buffered_context<Char>>::value...},
+        context_(fmt, num_args, types_),
+        parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
+
+  FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
+
+  FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); }
+  FMT_CONSTEXPR auto on_arg_id(int id) -> int {
+    return context_.check_arg_id(id), id;
+  }
+  FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
+    auto index = get_arg_index_by_name<Args...>(id);
+    if (index < 0) on_error("named argument is not found");
+    return index;
+#else
+    (void)id;
+    on_error("compile-time checks for named arguments require C++20 support");
+    return 0;
+#endif
+  }
+
+  FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) {
+    on_format_specs(id, begin, begin);  // Call parse() on empty specs.
+  }
+
+  FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char*)
+      -> const Char* {
+    context_.advance_to(begin);
+    // id >= 0 check is a workaround for gcc 10 bug (#2065).
+    return id >= 0 && id < num_args ? parse_funcs_[id](context_) : begin;
+  }
+
+  FMT_NORETURN FMT_CONSTEXPR void on_error(const char* message) {
+    report_error(message);
+  }
+};
+
+// A base class for compile-time strings.
+struct compile_string {};
+
+template <typename S>
+using is_compile_string = std::is_base_of<compile_string, S>;
+
+// Reports a compile-time error if S is not a valid format string.
+template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
+FMT_ALWAYS_INLINE void check_format_string(const S&) {
+#ifdef FMT_ENFORCE_COMPILE_STRING
+  static_assert(is_compile_string<S>::value,
+                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
+                "FMT_STRING.");
+#endif
+}
+template <typename... Args, typename S,
+          FMT_ENABLE_IF(is_compile_string<S>::value)>
+void check_format_string(S format_str) {
+  using char_t = typename S::char_type;
+  FMT_CONSTEXPR auto s = basic_string_view<char_t>(format_str);
+  using checker = format_string_checker<char_t, remove_cvref_t<Args>...>;
+  FMT_CONSTEXPR bool error = (parse_format_string<true>(s, checker(s)), true);
+  ignore_unused(error);
+}
+
+// Report truncation to prevent silent data loss.
+inline void report_truncation(bool truncated) {
+  if (truncated) report_error("output is truncated");
+}
+
+// Use vformat_args and avoid type_identity to keep symbols short and workaround
+// a GCC <= 4.8 bug.
+template <typename Char = char> struct vformat_args {
+  using type = basic_format_args<buffered_context<Char>>;
+};
+template <> struct vformat_args<char> {
+  using type = format_args;
+};
+
+template <typename Char>
+void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
+                typename vformat_args<Char>::type args, locale_ref loc = {});
+
+FMT_API void vprint_mojibake(FILE*, string_view, format_args, bool = false);
+#ifndef _WIN32
+inline void vprint_mojibake(FILE*, string_view, format_args, bool) {}
+#endif
+
+template <typename T, typename Char, type TYPE> struct native_formatter {
+ private:
+  dynamic_format_specs<Char> specs_;
+
+ public:
+  using nonlocking = void;
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* {
+    if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin();
+    auto end = parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, TYPE);
+    if (const_check(TYPE == type::char_type)) check_char_specs(specs_);
+    return end;
+  }
+
+  template <type U = TYPE,
+            FMT_ENABLE_IF(U == type::string_type || U == type::cstring_type ||
+                          U == type::char_type)>
+  FMT_CONSTEXPR void set_debug_format(bool set = true) {
+    specs_.type = set ? presentation_type::debug : presentation_type::none;
+  }
+
+  template <typename FormatContext>
+  FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const
+      -> decltype(ctx.out());
+};
+}  // namespace detail
+
+FMT_BEGIN_EXPORT
+
+// A formatter specialization for natively supported types.
+template <typename T, typename Char>
+struct formatter<T, Char,
+                 enable_if_t<detail::type_constant<T, Char>::value !=
+                             detail::type::custom_type>>
+    : detail::native_formatter<T, Char, detail::type_constant<T, Char>::value> {
+};
+
+template <typename Char = char> struct runtime_format_string {
+  basic_string_view<Char> str;
+};
+
+/// A compile-time format string.
+template <typename Char, typename... Args> class basic_format_string {
+ private:
+  basic_string_view<Char> str_;
+
+ public:
+  template <
+      typename S,
+      FMT_ENABLE_IF(
+          std::is_convertible<const S&, basic_string_view<Char>>::value ||
+          (detail::is_compile_string<S>::value &&
+           std::is_constructible<basic_string_view<Char>, const S&>::value))>
+  FMT_CONSTEVAL FMT_ALWAYS_INLINE basic_format_string(const S& s) : str_(s) {
+    static_assert(
+        detail::count<
+            (std::is_base_of<detail::view, remove_reference_t<Args>>::value &&
+             std::is_reference<Args>::value)...>() == 0,
+        "passing views as lvalues is disallowed");
+#if FMT_USE_CONSTEVAL
+    if constexpr (detail::count_named_args<Args...>() ==
+                  detail::count_statically_named_args<Args...>()) {
+      using checker =
+          detail::format_string_checker<Char, remove_cvref_t<Args>...>;
+      detail::parse_format_string<true>(str_, checker(s));
+    }
+#else
+    detail::check_format_string<Args...>(s);
+#endif
+  }
+  basic_format_string(runtime_format_string<Char> fmt) : str_(fmt.str) {}
+
+  FMT_ALWAYS_INLINE operator basic_string_view<Char>() const { return str_; }
+  auto get() const -> basic_string_view<Char> { return str_; }
+};
+
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+// Workaround broken conversion on older gcc.
+template <typename...> using format_string = string_view;
+inline auto runtime(string_view s) -> string_view { return s; }
+#else
+template <typename... Args>
+using format_string = basic_format_string<char, type_identity_t<Args>...>;
+/**
+ * Creates a runtime format string.
+ *
+ * **Example**:
+ *
+ *     // Check format string at runtime instead of compile-time.
+ *     fmt::print(fmt::runtime("{:d}"), "I am not a number");
+ */
+inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; }
+#endif
+
+/// Formats a string and writes the output to `out`.
+template <typename OutputIt,
+          FMT_ENABLE_IF(detail::is_output_iterator<remove_cvref_t<OutputIt>,
+                                                   char>::value)>
+auto vformat_to(OutputIt&& out, string_view fmt, format_args args)
+    -> remove_cvref_t<OutputIt> {
+  auto&& buf = detail::get_buffer<char>(out);
+  detail::vformat_to(buf, fmt, args, {});
+  return detail::get_iterator(buf, out);
+}
+
+/**
+ * Formats `args` according to specifications in `fmt`, writes the result to
+ * the output iterator `out` and returns the iterator past the end of the output
+ * range. `format_to` does not append a terminating null character.
+ *
+ * **Example**:
+ *
+ *     auto out = std::vector<char>();
+ *     fmt::format_to(std::back_inserter(out), "{}", 42);
+ */
+template <typename OutputIt, typename... T,
+          FMT_ENABLE_IF(detail::is_output_iterator<remove_cvref_t<OutputIt>,
+                                                   char>::value)>
+FMT_INLINE auto format_to(OutputIt&& out, format_string<T...> fmt, T&&... args)
+    -> remove_cvref_t<OutputIt> {
+  return vformat_to(FMT_FWD(out), fmt, fmt::make_format_args(args...));
+}
+
+template <typename OutputIt> struct format_to_n_result {
+  /// Iterator past the end of the output range.
+  OutputIt out;
+  /// Total (not truncated) output size.
+  size_t size;
+};
+
+template <typename OutputIt, typename... T,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
+auto vformat_to_n(OutputIt out, size_t n, string_view fmt, format_args args)
+    -> format_to_n_result<OutputIt> {
+  using traits = detail::fixed_buffer_traits;
+  auto buf = detail::iterator_buffer<OutputIt, char, traits>(out, n);
+  detail::vformat_to(buf, fmt, args, {});
+  return {buf.out(), buf.count()};
+}
+
+/**
+ * Formats `args` according to specifications in `fmt`, writes up to `n`
+ * characters of the result to the output iterator `out` and returns the total
+ * (not truncated) output size and the iterator past the end of the output
+ * range. `format_to_n` does not append a terminating null character.
+ */
+template <typename OutputIt, typename... T,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
+FMT_INLINE auto format_to_n(OutputIt out, size_t n, format_string<T...> fmt,
+                            T&&... args) -> format_to_n_result<OutputIt> {
+  return vformat_to_n(out, n, fmt, fmt::make_format_args(args...));
+}
+
+template <typename OutputIt, typename Sentinel = OutputIt>
+struct format_to_result {
+  /// Iterator pointing to just after the last successful write in the range.
+  OutputIt out;
+  /// Specifies if the output was truncated.
+  bool truncated;
+
+  FMT_CONSTEXPR operator OutputIt&() & {
+    detail::report_truncation(truncated);
+    return out;
+  }
+  FMT_CONSTEXPR operator const OutputIt&() const& {
+    detail::report_truncation(truncated);
+    return out;
+  }
+  FMT_CONSTEXPR operator OutputIt&&() && {
+    detail::report_truncation(truncated);
+    return static_cast<OutputIt&&>(out);
+  }
+};
+
+template <size_t N>
+auto vformat_to(char (&out)[N], string_view fmt, format_args args)
+    -> format_to_result<char*> {
+  auto result = vformat_to_n(out, N, fmt, args);
+  return {result.out, result.size > N};
+}
+
+template <size_t N, typename... T>
+FMT_INLINE auto format_to(char (&out)[N], format_string<T...> fmt, T&&... args)
+    -> format_to_result<char*> {
+  auto result = fmt::format_to_n(out, N, fmt, static_cast<T&&>(args)...);
+  return {result.out, result.size > N};
+}
+
+/// Returns the number of chars in the output of `format(fmt, args...)`.
+template <typename... T>
+FMT_NODISCARD FMT_INLINE auto formatted_size(format_string<T...> fmt,
+                                             T&&... args) -> size_t {
+  auto buf = detail::counting_buffer<>();
+  detail::vformat_to<char>(buf, fmt, fmt::make_format_args(args...), {});
+  return buf.count();
+}
+
+FMT_API void vprint(string_view fmt, format_args args);
+FMT_API void vprint(FILE* f, string_view fmt, format_args args);
+FMT_API void vprint_buffered(FILE* f, string_view fmt, format_args args);
+FMT_API void vprintln(FILE* f, string_view fmt, format_args args);
+
+/**
+ * Formats `args` according to specifications in `fmt` and writes the output
+ * to `stdout`.
+ *
+ * **Example**:
+ *
+ *     fmt::print("The answer is {}.", 42);
+ */
+template <typename... T>
+FMT_INLINE void print(format_string<T...> fmt, T&&... args) {
+  const auto& vargs = fmt::make_format_args(args...);
+  if (!detail::use_utf8()) return detail::vprint_mojibake(stdout, fmt, vargs);
+  return detail::is_locking<T...>() ? vprint_buffered(stdout, fmt, vargs)
+                                    : vprint(fmt, vargs);
+}
+
+/**
+ * Formats `args` according to specifications in `fmt` and writes the
+ * output to the file `f`.
+ *
+ * **Example**:
+ *
+ *     fmt::print(stderr, "Don't {}!", "panic");
+ */
+template <typename... T>
+FMT_INLINE void print(FILE* f, format_string<T...> fmt, T&&... args) {
+  const auto& vargs = fmt::make_format_args(args...);
+  if (!detail::use_utf8()) return detail::vprint_mojibake(f, fmt, vargs);
+  return detail::is_locking<T...>() ? vprint_buffered(f, fmt, vargs)
+                                    : vprint(f, fmt, vargs);
+}
+
+/// Formats `args` according to specifications in `fmt` and writes the output
+/// to the file `f` followed by a newline.
+template <typename... T>
+FMT_INLINE void println(FILE* f, format_string<T...> fmt, T&&... args) {
+  const auto& vargs = fmt::make_format_args(args...);
+  return detail::use_utf8() ? vprintln(f, fmt, vargs)
+                            : detail::vprint_mojibake(f, fmt, vargs, true);
+}
+
+/// Formats `args` according to specifications in `fmt` and writes the output
+/// to `stdout` followed by a newline.
+template <typename... T>
+FMT_INLINE void println(format_string<T...> fmt, T&&... args) {
+  return fmt::println(stdout, fmt, static_cast<T&&>(args)...);
+}
+
+FMT_END_EXPORT
+FMT_GCC_PRAGMA("GCC pop_options")
+FMT_END_NAMESPACE
+
+#ifdef FMT_HEADER_ONLY
+#  include "format.h"
+#endif
+#endif  // FMT_BASE_H_
diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index 9d54574e16..c93123fd33 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -8,17 +8,19 @@
 #ifndef FMT_CHRONO_H_
 #define FMT_CHRONO_H_
 
-#include <algorithm>
-#include <chrono>
-#include <cmath>    // std::isfinite
-#include <cstring>  // std::memcpy
-#include <ctime>
-#include <iterator>
-#include <locale>
-#include <ostream>
-#include <type_traits>
+#ifndef FMT_MODULE
+#  include <algorithm>
+#  include <chrono>
+#  include <cmath>    // std::isfinite
+#  include <cstring>  // std::memcpy
+#  include <ctime>
+#  include <iterator>
+#  include <locale>
+#  include <ostream>
+#  include <type_traits>
+#endif
 
-#include "ostream.h"  // formatbuf
+#include "format.h"
 
 FMT_BEGIN_NAMESPACE
 
@@ -94,10 +96,8 @@ FMT_CONSTEXPR auto lossless_integral_conversion(const From from, int& ec)
   return static_cast<To>(from);
 }
 
-/**
- * converts From to To, without loss. If the dynamic value of from
- * can't be converted to To without loss, ec is set.
- */
+/// Converts From to To, without loss. If the dynamic value of from
+/// can't be converted to To without loss, ec is set.
 template <typename To, typename From,
           FMT_ENABLE_IF(!std::is_same<From, To>::value &&
                         std::numeric_limits<From>::is_signed !=
@@ -185,9 +185,7 @@ FMT_CONSTEXPR auto safe_float_conversion(const From from, int& ec) -> To {
   return from;
 }
 
-/**
- * safe duration cast between integral durations
- */
+/// Safe duration cast between integral durations
 template <typename To, typename FromRep, typename FromPeriod,
           FMT_ENABLE_IF(std::is_integral<FromRep>::value),
           FMT_ENABLE_IF(std::is_integral<typename To::rep>::value)>
@@ -237,9 +235,7 @@ auto safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
   return ec ? To() : To(tocount);
 }
 
-/**
- * safe duration_cast between floating point durations
- */
+/// Safe duration_cast between floating point durations
 template <typename To, typename FromRep, typename FromPeriod,
           FMT_ENABLE_IF(std::is_floating_point<FromRep>::value),
           FMT_ENABLE_IF(std::is_floating_point<typename To::rep>::value)>
@@ -329,6 +325,39 @@ inline auto localtime_s(...) -> null<> { return null<>(); }
 inline auto gmtime_r(...) -> null<> { return null<>(); }
 inline auto gmtime_s(...) -> null<> { return null<>(); }
 
+// It is defined here and not in ostream.h because the latter has expensive
+// includes.
+template <typename Streambuf> class formatbuf : public Streambuf {
+ private:
+  using char_type = typename Streambuf::char_type;
+  using streamsize = decltype(std::declval<Streambuf>().sputn(nullptr, 0));
+  using int_type = typename Streambuf::int_type;
+  using traits_type = typename Streambuf::traits_type;
+
+  buffer<char_type>& buffer_;
+
+ public:
+  explicit formatbuf(buffer<char_type>& buf) : buffer_(buf) {}
+
+ protected:
+  // The put area is always empty. This makes the implementation simpler and has
+  // the advantage that the streambuf and the buffer are always in sync and
+  // sputc never writes into uninitialized memory. A disadvantage is that each
+  // call to sputc always results in a (virtual) call to overflow. There is no
+  // disadvantage here for sputn since this always results in a call to xsputn.
+
+  auto overflow(int_type ch) -> int_type override {
+    if (!traits_type::eq_int_type(ch, traits_type::eof()))
+      buffer_.push_back(static_cast<char_type>(ch));
+    return ch;
+  }
+
+  auto xsputn(const char_type* s, streamsize count) -> streamsize override {
+    buffer_.append(s, s + count);
+    return count;
+  }
+};
+
 inline auto get_classic_locale() -> const std::locale& {
   static const auto& locale = std::locale::classic();
   return locale;
@@ -362,11 +391,12 @@ void write_codecvt(codecvt_result<CodeUnit>& out, string_view in_buf,
 template <typename OutputIt>
 auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
     -> OutputIt {
-  if (detail::is_utf8() && loc != get_classic_locale()) {
+  if (detail::use_utf8() && loc != get_classic_locale()) {
     // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and
     // gcc-4.
-#if FMT_MSC_VERSION != 0 || \
-    (defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI))
+#if FMT_MSC_VERSION != 0 ||  \
+    (defined(__GLIBCXX__) && \
+     (!defined(_GLIBCXX_USE_DUAL_ABI) || _GLIBCXX_USE_DUAL_ABI == 0))
     // The _GLIBCXX_USE_DUAL_ABI macro is always defined in libstdc++ from gcc-5
     // and newer.
     using code_unit = wchar_t;
@@ -382,9 +412,9 @@ auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
         to_utf8<code_unit, basic_memory_buffer<char, unit_t::max_size * 4>>();
     if (!u.convert({unit.buf, to_unsigned(unit.end - unit.buf)}))
       FMT_THROW(format_error("failed to format time"));
-    return copy_str<char>(u.c_str(), u.c_str() + u.size(), out);
+    return copy<char>(u.c_str(), u.c_str() + u.size(), out);
   }
-  return copy_str<char>(in.data(), in.data() + in.size(), out);
+  return copy<char>(in.data(), in.data() + in.size(), out);
 }
 
 template <typename Char, typename OutputIt,
@@ -393,7 +423,7 @@ auto write_tm_str(OutputIt out, string_view sv, const std::locale& loc)
     -> OutputIt {
   codecvt_result<Char> unit;
   write_codecvt(unit, sv, loc);
-  return copy_str<Char>(unit.buf, unit.end, out);
+  return copy<Char>(unit.buf, unit.end, out);
 }
 
 template <typename Char, typename OutputIt,
@@ -482,9 +512,9 @@ auto to_time_t(
 FMT_BEGIN_EXPORT
 
 /**
-  Converts given time since epoch as ``std::time_t`` value into calendar time,
-  expressed in local time. Unlike ``std::localtime``, this function is
-  thread-safe on most platforms.
+ * Converts given time since epoch as `std::time_t` value into calendar time,
+ * expressed in local time. Unlike `std::localtime`, this function is
+ * thread-safe on most platforms.
  */
 inline auto localtime(std::time_t time) -> std::tm {
   struct dispatcher {
@@ -531,9 +561,9 @@ inline auto localtime(std::chrono::local_time<Duration> time) -> std::tm {
 #endif
 
 /**
-  Converts given time since epoch as ``std::time_t`` value into calendar time,
-  expressed in Coordinated Universal Time (UTC). Unlike ``std::gmtime``, this
-  function is thread-safe on most platforms.
+ * Converts given time since epoch as `std::time_t` value into calendar time,
+ * expressed in Coordinated Universal Time (UTC). Unlike `std::gmtime`, this
+ * function is thread-safe on most platforms.
  */
 inline auto gmtime(std::time_t time) -> std::tm {
   struct dispatcher {
@@ -646,12 +676,10 @@ enum class numeric_system {
 
 // Glibc extensions for formatting numeric values.
 enum class pad_type {
-  unspecified,
+  // Pad a numeric result string with zeros (the default).
+  zero,
   // Do not pad a numeric result string.
   none,
-  // Pad a numeric result string with zeros even if the conversion specifier
-  // character uses space-padding by default.
-  zero,
   // Pad a numeric result string with spaces.
   space,
 };
@@ -659,7 +687,7 @@ enum class pad_type {
 template <typename OutputIt>
 auto write_padding(OutputIt out, pad_type pad, int width) -> OutputIt {
   if (pad == pad_type::none) return out;
-  return std::fill_n(out, width, pad == pad_type::space ? ' ' : '0');
+  return detail::fill_n(out, width, pad == pad_type::space ? ' ' : '0');
 }
 
 template <typename OutputIt>
@@ -675,8 +703,8 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
   if (begin == end || *begin == '}') return begin;
   if (*begin != '%') FMT_THROW(format_error("invalid format"));
   auto ptr = begin;
-  pad_type pad = pad_type::unspecified;
   while (ptr != end) {
+    pad_type pad = pad_type::zero;
     auto c = *ptr;
     if (c == '}') break;
     if (c != '%') {
@@ -696,10 +724,6 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
       pad = pad_type::none;
       ++ptr;
       break;
-    case '0':
-      pad = pad_type::zero;
-      ++ptr;
-      break;
     }
     if (ptr == end) FMT_THROW(format_error("invalid format"));
     c = *ptr++;
@@ -759,22 +783,22 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
       break;
     // Day of the year/month:
     case 'U':
-      handler.on_dec0_week_of_year(numeric_system::standard);
+      handler.on_dec0_week_of_year(numeric_system::standard, pad);
       break;
     case 'W':
-      handler.on_dec1_week_of_year(numeric_system::standard);
+      handler.on_dec1_week_of_year(numeric_system::standard, pad);
       break;
     case 'V':
-      handler.on_iso_week_of_year(numeric_system::standard);
+      handler.on_iso_week_of_year(numeric_system::standard, pad);
       break;
     case 'j':
       handler.on_day_of_year();
       break;
     case 'd':
-      handler.on_day_of_month(numeric_system::standard);
+      handler.on_day_of_month(numeric_system::standard, pad);
       break;
     case 'e':
-      handler.on_day_of_month_space(numeric_system::standard);
+      handler.on_day_of_month(numeric_system::standard, pad_type::space);
       break;
     // Hour, minute, second:
     case 'H':
@@ -871,19 +895,19 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end,
         handler.on_dec_month(numeric_system::alternative);
         break;
       case 'U':
-        handler.on_dec0_week_of_year(numeric_system::alternative);
+        handler.on_dec0_week_of_year(numeric_system::alternative, pad);
         break;
       case 'W':
-        handler.on_dec1_week_of_year(numeric_system::alternative);
+        handler.on_dec1_week_of_year(numeric_system::alternative, pad);
         break;
       case 'V':
-        handler.on_iso_week_of_year(numeric_system::alternative);
+        handler.on_iso_week_of_year(numeric_system::alternative, pad);
         break;
       case 'd':
-        handler.on_day_of_month(numeric_system::alternative);
+        handler.on_day_of_month(numeric_system::alternative, pad);
         break;
       case 'e':
-        handler.on_day_of_month_space(numeric_system::alternative);
+        handler.on_day_of_month(numeric_system::alternative, pad_type::space);
         break;
       case 'w':
         handler.on_dec0_weekday(numeric_system::alternative);
@@ -936,12 +960,19 @@ template <typename Derived> struct null_chrono_spec_handler {
   FMT_CONSTEXPR void on_abbr_month() { unsupported(); }
   FMT_CONSTEXPR void on_full_month() { unsupported(); }
   FMT_CONSTEXPR void on_dec_month(numeric_system) { unsupported(); }
-  FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system) { unsupported(); }
-  FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system) { unsupported(); }
-  FMT_CONSTEXPR void on_iso_week_of_year(numeric_system) { unsupported(); }
+  FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) {
+    unsupported();
+  }
+  FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system, pad_type) {
+    unsupported();
+  }
+  FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) {
+    unsupported();
+  }
   FMT_CONSTEXPR void on_day_of_year() { unsupported(); }
-  FMT_CONSTEXPR void on_day_of_month(numeric_system) { unsupported(); }
-  FMT_CONSTEXPR void on_day_of_month_space(numeric_system) { unsupported(); }
+  FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) {
+    unsupported();
+  }
   FMT_CONSTEXPR void on_24_hour(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_12_hour(numeric_system) { unsupported(); }
   FMT_CONSTEXPR void on_minute(numeric_system) { unsupported(); }
@@ -979,12 +1010,11 @@ struct tm_format_checker : null_chrono_spec_handler<tm_format_checker> {
   FMT_CONSTEXPR void on_abbr_month() {}
   FMT_CONSTEXPR void on_full_month() {}
   FMT_CONSTEXPR void on_dec_month(numeric_system) {}
-  FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system) {}
-  FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system) {}
-  FMT_CONSTEXPR void on_iso_week_of_year(numeric_system) {}
+  FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) {}
+  FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system, pad_type) {}
+  FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_day_of_year() {}
-  FMT_CONSTEXPR void on_day_of_month(numeric_system) {}
-  FMT_CONSTEXPR void on_day_of_month_space(numeric_system) {}
+  FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_24_hour(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_12_hour(numeric_system, pad_type) {}
   FMT_CONSTEXPR void on_minute(numeric_system, pad_type) {}
@@ -1061,9 +1091,10 @@ inline auto to_nonnegative_int(T value, Int upper) -> Int {
 }
 template <typename T, typename Int, FMT_ENABLE_IF(!std::is_integral<T>::value)>
 inline auto to_nonnegative_int(T value, Int upper) -> Int {
-  if (value < 0 || value > static_cast<T>(upper))
+  auto int_value = static_cast<Int>(value);
+  if (int_value < 0 || value > static_cast<T>(upper))
     FMT_THROW(format_error("invalid value"));
-  return static_cast<Int>(value);
+  return int_value;
 }
 
 constexpr auto pow10(std::uint32_t n) -> long long {
@@ -1115,22 +1146,27 @@ void write_fractional_seconds(OutputIt& out, Duration d, int precision = -1) {
     if (std::ratio_less<typename subsecond_precision::period,
                         std::chrono::seconds::period>::value) {
       *out++ = '.';
-      out = std::fill_n(out, leading_zeroes, '0');
+      out = detail::fill_n(out, leading_zeroes, '0');
       out = format_decimal<Char>(out, n, num_digits).end;
     }
-  } else {
+  } else if (precision > 0) {
     *out++ = '.';
     leading_zeroes = (std::min)(leading_zeroes, precision);
-    out = std::fill_n(out, leading_zeroes, '0');
     int remaining = precision - leading_zeroes;
-    if (remaining != 0 && remaining < num_digits) {
-      n /= to_unsigned(detail::pow10(to_unsigned(num_digits - remaining)));
-      out = format_decimal<Char>(out, n, remaining).end;
+    out = detail::fill_n(out, leading_zeroes, '0');
+    if (remaining < num_digits) {
+      int num_truncated_digits = num_digits - remaining;
+      n /= to_unsigned(detail::pow10(to_unsigned(num_truncated_digits)));
+      if (n) {
+        out = format_decimal<Char>(out, n, remaining).end;
+      }
       return;
     }
-    out = format_decimal<Char>(out, n, num_digits).end;
-    remaining -= num_digits;
-    out = std::fill_n(out, remaining, '0');
+    if (n) {
+      out = format_decimal<Char>(out, n, num_digits).end;
+      remaining -= num_digits;
+    }
+    out = detail::fill_n(out, remaining, '0');
   }
 }
 
@@ -1281,7 +1317,8 @@ class tm_writer {
     }
     uint32_or_64_or_128_t<long long> n = to_unsigned(year);
     const int num_digits = count_digits(n);
-    if (width > num_digits) out_ = std::fill_n(out_, width - num_digits, '0');
+    if (width > num_digits)
+      out_ = detail::fill_n(out_, width - num_digits, '0');
     out_ = format_decimal<Char>(out_, n, num_digits).end;
   }
   void write_year(long long year) {
@@ -1364,7 +1401,7 @@ class tm_writer {
   auto out() const -> OutputIt { return out_; }
 
   FMT_CONSTEXPR void on_text(const Char* begin, const Char* end) {
-    out_ = copy_str<Char>(begin, end, out_);
+    out_ = copy<Char>(begin, end, out_);
   }
 
   void on_abbr_weekday() {
@@ -1411,7 +1448,7 @@ class tm_writer {
       *out_++ = ' ';
       on_abbr_month();
       *out_++ = ' ';
-      on_day_of_month_space(numeric_system::standard);
+      on_day_of_month(numeric_system::standard, pad_type::space);
       *out_++ = ' ';
       on_iso_time();
       *out_++ = ' ';
@@ -1437,7 +1474,7 @@ class tm_writer {
     write_digit2_separated(buf, to_unsigned(tm_mon() + 1),
                            to_unsigned(tm_mday()),
                            to_unsigned(split_year_lower(tm_year())), '/');
-    out_ = copy_str<Char>(std::begin(buf), std::end(buf), out_);
+    out_ = copy<Char>(std::begin(buf), std::end(buf), out_);
   }
   void on_iso_date() {
     auto year = tm_year();
@@ -1453,7 +1490,7 @@ class tm_writer {
     write_digit2_separated(buf + 2, static_cast<unsigned>(year % 100),
                            to_unsigned(tm_mon() + 1), to_unsigned(tm_mday()),
                            '-');
-    out_ = copy_str<Char>(std::begin(buf) + offset, std::end(buf), out_);
+    out_ = copy<Char>(std::begin(buf) + offset, std::end(buf), out_);
   }
 
   void on_utc_offset(numeric_system ns) { format_utc_offset_impl(tm_, ns); }
@@ -1498,24 +1535,26 @@ class tm_writer {
     format_localized('m', 'O');
   }
 
-  void on_dec0_week_of_year(numeric_system ns) {
+  void on_dec0_week_of_year(numeric_system ns, pad_type pad) {
     if (is_classic_ || ns == numeric_system::standard)
-      return write2((tm_yday() + days_per_week - tm_wday()) / days_per_week);
+      return write2((tm_yday() + days_per_week - tm_wday()) / days_per_week,
+                    pad);
     format_localized('U', 'O');
   }
-  void on_dec1_week_of_year(numeric_system ns) {
+  void on_dec1_week_of_year(numeric_system ns, pad_type pad) {
     if (is_classic_ || ns == numeric_system::standard) {
       auto wday = tm_wday();
       write2((tm_yday() + days_per_week -
               (wday == 0 ? (days_per_week - 1) : (wday - 1))) /
-             days_per_week);
+                 days_per_week,
+             pad);
     } else {
       format_localized('W', 'O');
     }
   }
-  void on_iso_week_of_year(numeric_system ns) {
+  void on_iso_week_of_year(numeric_system ns, pad_type pad) {
     if (is_classic_ || ns == numeric_system::standard)
-      return write2(tm_iso_week_of_year());
+      return write2(tm_iso_week_of_year(), pad);
     format_localized('V', 'O');
   }
 
@@ -1529,20 +1568,11 @@ class tm_writer {
     write1(yday / 100);
     write2(yday % 100);
   }
-  void on_day_of_month(numeric_system ns) {
-    if (is_classic_ || ns == numeric_system::standard) return write2(tm_mday());
+  void on_day_of_month(numeric_system ns, pad_type pad) {
+    if (is_classic_ || ns == numeric_system::standard)
+      return write2(tm_mday(), pad);
     format_localized('d', 'O');
   }
-  void on_day_of_month_space(numeric_system ns) {
-    if (is_classic_ || ns == numeric_system::standard) {
-      auto mday = to_unsigned(tm_mday()) % 100;
-      const char* d2 = digits2(mday);
-      *out_++ = mday < 10 ? ' ' : d2[0];
-      *out_++ = d2[1];
-    } else {
-      format_localized('e', 'O');
-    }
-  }
 
   void on_24_hour(numeric_system ns, pad_type pad) {
     if (is_classic_ || ns == numeric_system::standard)
@@ -1586,7 +1616,7 @@ class tm_writer {
       char buf[8];
       write_digit2_separated(buf, to_unsigned(tm_hour12()),
                              to_unsigned(tm_min()), to_unsigned(tm_sec()), ':');
-      out_ = copy_str<Char>(std::begin(buf), std::end(buf), out_);
+      out_ = copy<Char>(std::begin(buf), std::end(buf), out_);
       *out_++ = ' ';
       on_am_pm();
     } else {
@@ -1601,7 +1631,7 @@ class tm_writer {
   void on_iso_time() {
     on_24_hour_time();
     *out_++ = ':';
-    on_second(numeric_system::standard, pad_type::unspecified);
+    on_second(numeric_system::standard, pad_type::zero);
   }
 
   void on_am_pm() {
@@ -1700,10 +1730,10 @@ auto format_duration_value(OutputIt out, Rep val, int) -> OutputIt {
 template <typename Char, typename Rep, typename OutputIt,
           FMT_ENABLE_IF(std::is_floating_point<Rep>::value)>
 auto format_duration_value(OutputIt out, Rep val, int precision) -> OutputIt {
-  auto specs = format_specs<Char>();
+  auto specs = format_specs();
   specs.precision = precision;
-  specs.type = precision >= 0 ? presentation_type::fixed_lower
-                              : presentation_type::general_lower;
+  specs.type =
+      precision >= 0 ? presentation_type::fixed : presentation_type::general;
   return write<Char>(out, val, specs);
 }
 
@@ -1744,8 +1774,10 @@ class get_locale {
 
  public:
   get_locale(bool localized, locale_ref loc) : has_locale_(localized) {
+#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
     if (localized)
       ::new (&locale_) std::locale(loc.template get<std::locale>());
+#endif
   }
   ~get_locale() {
     if (has_locale_) locale_.~locale();
@@ -1840,7 +1872,7 @@ struct chrono_formatter {
     }
   }
 
-  void write(Rep value, int width, pad_type pad = pad_type::unspecified) {
+  void write(Rep value, int width, pad_type pad = pad_type::zero) {
     write_sign();
     if (isnan(value)) return write_nan();
     uint32_or_64_or_128_t<int> n =
@@ -1890,11 +1922,10 @@ struct chrono_formatter {
   void on_iso_week_based_year() {}
   void on_iso_week_based_short_year() {}
   void on_dec_month(numeric_system) {}
-  void on_dec0_week_of_year(numeric_system) {}
-  void on_dec1_week_of_year(numeric_system) {}
-  void on_iso_week_of_year(numeric_system) {}
-  void on_day_of_month(numeric_system) {}
-  void on_day_of_month_space(numeric_system) {}
+  void on_dec0_week_of_year(numeric_system, pad_type) {}
+  void on_dec1_week_of_year(numeric_system, pad_type) {}
+  void on_iso_week_of_year(numeric_system, pad_type) {}
+  void on_day_of_month(numeric_system, pad_type) {}
 
   void on_day_of_year() {
     if (handle_nan_inf()) return;
@@ -1974,7 +2005,7 @@ struct chrono_formatter {
     on_24_hour_time();
     *out++ = ':';
     if (handle_nan_inf()) return;
-    on_second(numeric_system::standard, pad_type::unspecified);
+    on_second(numeric_system::standard, pad_type::zero);
   }
 
   void on_am_pm() {
@@ -1997,53 +2028,215 @@ struct chrono_formatter {
 
 #if defined(__cpp_lib_chrono) && __cpp_lib_chrono >= 201907
 using weekday = std::chrono::weekday;
+using day = std::chrono::day;
+using month = std::chrono::month;
+using year = std::chrono::year;
+using year_month_day = std::chrono::year_month_day;
 #else
 // A fallback version of weekday.
 class weekday {
  private:
-  unsigned char value;
+  unsigned char value_;
 
  public:
   weekday() = default;
-  explicit constexpr weekday(unsigned wd) noexcept
-      : value(static_cast<unsigned char>(wd != 7 ? wd : 0)) {}
-  constexpr auto c_encoding() const noexcept -> unsigned { return value; }
+  constexpr explicit weekday(unsigned wd) noexcept
+      : value_(static_cast<unsigned char>(wd != 7 ? wd : 0)) {}
+  constexpr auto c_encoding() const noexcept -> unsigned { return value_; }
 };
 
-class year_month_day {};
+class day {
+ private:
+  unsigned char value_;
+
+ public:
+  day() = default;
+  constexpr explicit day(unsigned d) noexcept
+      : value_(static_cast<unsigned char>(d)) {}
+  constexpr explicit operator unsigned() const noexcept { return value_; }
+};
+
+class month {
+ private:
+  unsigned char value_;
+
+ public:
+  month() = default;
+  constexpr explicit month(unsigned m) noexcept
+      : value_(static_cast<unsigned char>(m)) {}
+  constexpr explicit operator unsigned() const noexcept { return value_; }
+};
+
+class year {
+ private:
+  int value_;
+
+ public:
+  year() = default;
+  constexpr explicit year(int y) noexcept : value_(y) {}
+  constexpr explicit operator int() const noexcept { return value_; }
+};
+
+class year_month_day {
+ private:
+  fmt::year year_;
+  fmt::month month_;
+  fmt::day day_;
+
+ public:
+  year_month_day() = default;
+  constexpr year_month_day(const year& y, const month& m, const day& d) noexcept
+      : year_(y), month_(m), day_(d) {}
+  constexpr auto year() const noexcept -> fmt::year { return year_; }
+  constexpr auto month() const noexcept -> fmt::month { return month_; }
+  constexpr auto day() const noexcept -> fmt::day { return day_; }
+};
 #endif
 
-// A rudimentary weekday formatter.
-template <typename Char> struct formatter<weekday, Char> {
+template <typename Char>
+struct formatter<weekday, Char> : private formatter<std::tm, Char> {
  private:
-  bool localized = false;
+  bool localized_ = false;
+  bool use_tm_formatter_ = false;
 
  public:
   FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
       -> decltype(ctx.begin()) {
-    auto begin = ctx.begin(), end = ctx.end();
-    if (begin != end && *begin == 'L') {
-      ++begin;
-      localized = true;
+    auto it = ctx.begin(), end = ctx.end();
+    if (it != end && *it == 'L') {
+      ++it;
+      localized_ = true;
+      return it;
     }
-    return begin;
+    use_tm_formatter_ = it != end && *it != '}';
+    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
   }
 
   template <typename FormatContext>
   auto format(weekday wd, FormatContext& ctx) const -> decltype(ctx.out()) {
     auto time = std::tm();
     time.tm_wday = static_cast<int>(wd.c_encoding());
-    detail::get_locale loc(localized, ctx.locale());
+    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
+    detail::get_locale loc(localized_, ctx.locale());
     auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
     w.on_abbr_weekday();
     return w.out();
   }
 };
 
+template <typename Char>
+struct formatter<day, Char> : private formatter<std::tm, Char> {
+ private:
+  bool use_tm_formatter_ = false;
+
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto it = ctx.begin(), end = ctx.end();
+    use_tm_formatter_ = it != end && *it != '}';
+    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
+  }
+
+  template <typename FormatContext>
+  auto format(day d, FormatContext& ctx) const -> decltype(ctx.out()) {
+    auto time = std::tm();
+    time.tm_mday = static_cast<int>(static_cast<unsigned>(d));
+    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
+    detail::get_locale loc(false, ctx.locale());
+    auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
+    w.on_day_of_month(detail::numeric_system::standard, detail::pad_type::zero);
+    return w.out();
+  }
+};
+
+template <typename Char>
+struct formatter<month, Char> : private formatter<std::tm, Char> {
+ private:
+  bool localized_ = false;
+  bool use_tm_formatter_ = false;
+
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto it = ctx.begin(), end = ctx.end();
+    if (it != end && *it == 'L') {
+      ++it;
+      localized_ = true;
+      return it;
+    }
+    use_tm_formatter_ = it != end && *it != '}';
+    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
+  }
+
+  template <typename FormatContext>
+  auto format(month m, FormatContext& ctx) const -> decltype(ctx.out()) {
+    auto time = std::tm();
+    time.tm_mon = static_cast<int>(static_cast<unsigned>(m)) - 1;
+    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
+    detail::get_locale loc(localized_, ctx.locale());
+    auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
+    w.on_abbr_month();
+    return w.out();
+  }
+};
+
+template <typename Char>
+struct formatter<year, Char> : private formatter<std::tm, Char> {
+ private:
+  bool use_tm_formatter_ = false;
+
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto it = ctx.begin(), end = ctx.end();
+    use_tm_formatter_ = it != end && *it != '}';
+    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
+  }
+
+  template <typename FormatContext>
+  auto format(year y, FormatContext& ctx) const -> decltype(ctx.out()) {
+    auto time = std::tm();
+    time.tm_year = static_cast<int>(y) - 1900;
+    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
+    detail::get_locale loc(false, ctx.locale());
+    auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
+    w.on_year(detail::numeric_system::standard);
+    return w.out();
+  }
+};
+
+template <typename Char>
+struct formatter<year_month_day, Char> : private formatter<std::tm, Char> {
+ private:
+  bool use_tm_formatter_ = false;
+
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto it = ctx.begin(), end = ctx.end();
+    use_tm_formatter_ = it != end && *it != '}';
+    return use_tm_formatter_ ? formatter<std::tm, Char>::parse(ctx) : it;
+  }
+
+  template <typename FormatContext>
+  auto format(year_month_day val, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto time = std::tm();
+    time.tm_year = static_cast<int>(val.year()) - 1900;
+    time.tm_mon = static_cast<int>(static_cast<unsigned>(val.month())) - 1;
+    time.tm_mday = static_cast<int>(static_cast<unsigned>(val.day()));
+    if (use_tm_formatter_) return formatter<std::tm, Char>::format(time, ctx);
+    detail::get_locale loc(true, ctx.locale());
+    auto w = detail::tm_writer<decltype(ctx.out()), Char>(loc, ctx.out(), time);
+    w.on_iso_date();
+    return w.out();
+  }
+};
+
 template <typename Rep, typename Period, typename Char>
 struct formatter<std::chrono::duration<Rep, Period>, Char> {
  private:
-  format_specs<Char> specs_;
+  format_specs specs_;
   detail::arg_ref<Char> width_ref_;
   detail::arg_ref<Char> precision_ref_;
   bool localized_ = false;
@@ -2117,27 +2310,26 @@ struct formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
   template <typename FormatContext>
   auto format(std::chrono::time_point<std::chrono::system_clock, Duration> val,
               FormatContext& ctx) const -> decltype(ctx.out()) {
+    std::tm tm = gmtime(val);
     using period = typename Duration::period;
     if (detail::const_check(
-            period::num != 1 || period::den != 1 ||
-            std::is_floating_point<typename Duration::rep>::value)) {
-      const auto epoch = val.time_since_epoch();
-      auto subsecs = detail::fmt_duration_cast<Duration>(
-          epoch - detail::fmt_duration_cast<std::chrono::seconds>(epoch));
-
-      if (subsecs.count() < 0) {
-        auto second =
-            detail::fmt_duration_cast<Duration>(std::chrono::seconds(1));
-        if (epoch.count() < ((Duration::min)() + second).count())
-          FMT_THROW(format_error("duration is too small"));
-        subsecs += second;
-        val -= second;
-      }
-
-      return formatter<std::tm, Char>::do_format(gmtime(val), ctx, &subsecs);
+            period::num == 1 && period::den == 1 &&
+            !std::is_floating_point<typename Duration::rep>::value)) {
+      return formatter<std::tm, Char>::format(tm, ctx);
     }
-
-    return formatter<std::tm, Char>::format(gmtime(val), ctx);
+    Duration epoch = val.time_since_epoch();
+    Duration subsecs = detail::fmt_duration_cast<Duration>(
+        epoch - detail::fmt_duration_cast<std::chrono::seconds>(epoch));
+    if (subsecs.count() < 0) {
+      auto second =
+          detail::fmt_duration_cast<Duration>(std::chrono::seconds(1));
+      if (tm.tm_sec != 0)
+        --tm.tm_sec;
+      else
+        tm = gmtime(val - second);
+      subsecs += detail::fmt_duration_cast<Duration>(std::chrono::seconds(1));
+    }
+    return formatter<std::tm, Char>::do_format(tm, ctx, &subsecs);
   }
 };
 
@@ -2185,7 +2377,7 @@ struct formatter<std::chrono::time_point<std::chrono::utc_clock, Duration>,
 
 template <typename Char> struct formatter<std::tm, Char> {
  private:
-  format_specs<Char> specs_;
+  format_specs specs_;
   detail::arg_ref<Char> width_ref_;
 
  protected:
diff --git a/src/fmt/color.h b/src/fmt/color.h
index 464519e582..f0e9dd94ef 100644
--- a/src/fmt/color.h
+++ b/src/fmt/color.h
@@ -227,7 +227,7 @@ struct color_type {
 };
 }  // namespace detail
 
-/** A text style consisting of foreground and background colors and emphasis. */
+/// A text style consisting of foreground and background colors and emphasis.
 class text_style {
  public:
   FMT_CONSTEXPR text_style(emphasis em = emphasis()) noexcept
@@ -239,7 +239,7 @@ class text_style {
       foreground_color = rhs.foreground_color;
     } else if (rhs.set_foreground_color) {
       if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb)
-        FMT_THROW(format_error("can't OR a terminal color"));
+        report_error("can't OR a terminal color");
       foreground_color.value.rgb_color |= rhs.foreground_color.value.rgb_color;
     }
 
@@ -248,7 +248,7 @@ class text_style {
       background_color = rhs.background_color;
     } else if (rhs.set_background_color) {
       if (!background_color.is_rgb || !rhs.background_color.is_rgb)
-        FMT_THROW(format_error("can't OR a terminal color"));
+        report_error("can't OR a terminal color");
       background_color.value.rgb_color |= rhs.background_color.value.rgb_color;
     }
 
@@ -310,13 +310,13 @@ class text_style {
   emphasis ems;
 };
 
-/** Creates a text style from the foreground (text) color. */
+/// Creates a text style from the foreground (text) color.
 FMT_CONSTEXPR inline auto fg(detail::color_type foreground) noexcept
     -> text_style {
   return text_style(true, foreground);
 }
 
-/** Creates a text style from the background color. */
+/// Creates a text style from the background color.
 FMT_CONSTEXPR inline auto bg(detail::color_type background) noexcept
     -> text_style {
   return text_style(false, background);
@@ -391,7 +391,7 @@ template <typename Char> struct ansi_color_escape {
 
   FMT_CONSTEXPR auto begin() const noexcept -> const Char* { return buffer; }
   FMT_CONSTEXPR20 auto end() const noexcept -> const Char* {
-    return buffer + std::char_traits<Char>::length(buffer);
+    return buffer + basic_string_view<Char>(buffer).size();
   }
 
  private:
@@ -441,9 +441,9 @@ template <typename T> struct styled_arg : detail::view {
 };
 
 template <typename Char>
-void vformat_to(buffer<Char>& buf, const text_style& ts,
-                basic_string_view<Char> format_str,
-                basic_format_args<buffer_context<type_identity_t<Char>>> args) {
+void vformat_to(
+    buffer<Char>& buf, const text_style& ts, basic_string_view<Char> format_str,
+    basic_format_args<buffered_context<type_identity_t<Char>>> args) {
   bool has_style = false;
   if (ts.has_emphasis()) {
     has_style = true;
@@ -466,121 +466,92 @@ void vformat_to(buffer<Char>& buf, const text_style& ts,
 
 }  // namespace detail
 
-inline void vprint(std::FILE* f, const text_style& ts, string_view fmt,
+inline void vprint(FILE* f, const text_style& ts, string_view fmt,
                    format_args args) {
-  // Legacy wide streams are not supported.
   auto buf = memory_buffer();
   detail::vformat_to(buf, ts, fmt, args);
-  if (detail::is_utf8()) {
-    detail::print(f, string_view(buf.begin(), buf.size()));
-    return;
-  }
-  buf.push_back('\0');
-  int result = std::fputs(buf.data(), f);
-  if (result < 0)
-    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
+  print(f, FMT_STRING("{}"), string_view(buf.begin(), buf.size()));
 }
 
 /**
-  \rst
-  Formats a string and prints it to the specified file stream using ANSI
-  escape sequences to specify text formatting.
-
-  **Example**::
-
-    fmt::print(fmt::emphasis::bold | fg(fmt::color::red),
-               "Elapsed time: {0:.2f} seconds", 1.23);
-  \endrst
+ * Formats a string and prints it to the specified file stream using ANSI
+ * escape sequences to specify text formatting.
+ *
+ * **Example**:
+ *
+ *     fmt::print(fmt::emphasis::bold | fg(fmt::color::red),
+ *                "Elapsed time: {0:.2f} seconds", 1.23);
  */
-template <typename S, typename... Args,
-          FMT_ENABLE_IF(detail::is_string<S>::value)>
-void print(std::FILE* f, const text_style& ts, const S& format_str,
-           const Args&... args) {
-  vprint(f, ts, format_str,
-         fmt::make_format_args<buffer_context<char_t<S>>>(args...));
+template <typename... T>
+void print(FILE* f, const text_style& ts, format_string<T...> fmt,
+           T&&... args) {
+  vprint(f, ts, fmt, fmt::make_format_args(args...));
 }
 
 /**
-  \rst
-  Formats a string and prints it to stdout using ANSI escape sequences to
-  specify text formatting.
-
-  **Example**::
-
-    fmt::print(fmt::emphasis::bold | fg(fmt::color::red),
-               "Elapsed time: {0:.2f} seconds", 1.23);
-  \endrst
+ * Formats a string and prints it to stdout using ANSI escape sequences to
+ * specify text formatting.
+ *
+ * **Example**:
+ *
+ *     fmt::print(fmt::emphasis::bold | fg(fmt::color::red),
+ *                "Elapsed time: {0:.2f} seconds", 1.23);
  */
-template <typename S, typename... Args,
-          FMT_ENABLE_IF(detail::is_string<S>::value)>
-void print(const text_style& ts, const S& format_str, const Args&... args) {
-  return print(stdout, ts, format_str, args...);
+template <typename... T>
+void print(const text_style& ts, format_string<T...> fmt, T&&... args) {
+  return print(stdout, ts, fmt, std::forward<T>(args)...);
 }
 
-template <typename S, typename Char = char_t<S>>
-inline auto vformat(
-    const text_style& ts, const S& format_str,
-    basic_format_args<buffer_context<type_identity_t<Char>>> args)
-    -> std::basic_string<Char> {
-  basic_memory_buffer<Char> buf;
-  detail::vformat_to(buf, ts, detail::to_string_view(format_str), args);
+inline auto vformat(const text_style& ts, string_view fmt, format_args args)
+    -> std::string {
+  auto buf = memory_buffer();
+  detail::vformat_to(buf, ts, fmt, args);
   return fmt::to_string(buf);
 }
 
 /**
-  \rst
-  Formats arguments and returns the result as a string using ANSI
-  escape sequences to specify text formatting.
-
-  **Example**::
-
-    #include <fmt/color.h>
-    std::string message = fmt::format(fmt::emphasis::bold | fg(fmt::color::red),
-                                      "The answer is {}", 42);
-  \endrst
-*/
-template <typename S, typename... Args, typename Char = char_t<S>>
-inline auto format(const text_style& ts, const S& format_str,
-                   const Args&... args) -> std::basic_string<Char> {
-  return fmt::vformat(ts, detail::to_string_view(format_str),
-                      fmt::make_format_args<buffer_context<Char>>(args...));
+ * Formats arguments and returns the result as a string using ANSI escape
+ * sequences to specify text formatting.
+ *
+ * **Example**:
+ *
+ * ```
+ * #include <fmt/color.h>
+ * std::string message = fmt::format(fmt::emphasis::bold | fg(fmt::color::red),
+ *                                   "The answer is {}", 42);
+ * ```
+ */
+template <typename... T>
+inline auto format(const text_style& ts, format_string<T...> fmt, T&&... args)
+    -> std::string {
+  return fmt::vformat(ts, fmt, fmt::make_format_args(args...));
 }
 
-/**
-  Formats a string with the given text_style and writes the output to ``out``.
- */
-template <typename OutputIt, typename Char,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value)>
-auto vformat_to(OutputIt out, const text_style& ts,
-                basic_string_view<Char> format_str,
-                basic_format_args<buffer_context<type_identity_t<Char>>> args)
-    -> OutputIt {
-  auto&& buf = detail::get_buffer<Char>(out);
-  detail::vformat_to(buf, ts, format_str, args);
+/// Formats a string with the given text_style and writes the output to `out`.
+template <typename OutputIt,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
+auto vformat_to(OutputIt out, const text_style& ts, string_view fmt,
+                format_args args) -> OutputIt {
+  auto&& buf = detail::get_buffer<char>(out);
+  detail::vformat_to(buf, ts, fmt, args);
   return detail::get_iterator(buf, out);
 }
 
 /**
-  \rst
-  Formats arguments with the given text_style, writes the result to the output
-  iterator ``out`` and returns the iterator past the end of the output range.
-
-  **Example**::
-
-    std::vector<char> out;
-    fmt::format_to(std::back_inserter(out),
-                   fmt::emphasis::bold | fg(fmt::color::red), "{}", 42);
-  \endrst
-*/
-template <
-    typename OutputIt, typename S, typename... Args,
-    bool enable = detail::is_output_iterator<OutputIt, char_t<S>>::value &&
-                  detail::is_string<S>::value>
-inline auto format_to(OutputIt out, const text_style& ts, const S& format_str,
-                      Args&&... args) ->
-    typename std::enable_if<enable, OutputIt>::type {
-  return vformat_to(out, ts, detail::to_string_view(format_str),
-                    fmt::make_format_args<buffer_context<char_t<S>>>(args...));
+ * Formats arguments with the given text style, writes the result to the output
+ * iterator `out` and returns the iterator past the end of the output range.
+ *
+ * **Example**:
+ *
+ *     std::vector<char> out;
+ *     fmt::format_to(std::back_inserter(out),
+ *                    fmt::emphasis::bold | fg(fmt::color::red), "{}", 42);
+ */
+template <typename OutputIt, typename... T,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
+inline auto format_to(OutputIt out, const text_style& ts,
+                      format_string<T...> fmt, T&&... args) -> OutputIt {
+  return vformat_to(out, ts, fmt, fmt::make_format_args(args...));
 }
 
 template <typename T, typename Char>
@@ -620,16 +591,14 @@ struct formatter<detail::styled_arg<T>, Char> : formatter<T, Char> {
 };
 
 /**
-  \rst
-  Returns an argument that will be formatted using ANSI escape sequences,
-  to be used in a formatting function.
-
-  **Example**::
-
-    fmt::print("Elapsed time: {0:.2f} seconds",
-               fmt::styled(1.23, fmt::fg(fmt::color::green) |
-                                 fmt::bg(fmt::color::blue)));
-  \endrst
+ * Returns an argument that will be formatted using ANSI escape sequences,
+ * to be used in a formatting function.
+ *
+ * **Example**:
+ *
+ *     fmt::print("Elapsed time: {0:.2f} seconds",
+ *                fmt::styled(1.23, fmt::fg(fmt::color::green) |
+ *                                  fmt::bg(fmt::color::blue)));
  */
 template <typename T>
 FMT_CONSTEXPR auto styled(const T& value, text_style ts)
diff --git a/src/fmt/compile.h b/src/fmt/compile.h
index 71fa69c67e..b2afc2c309 100644
--- a/src/fmt/compile.h
+++ b/src/fmt/compile.h
@@ -8,39 +8,41 @@
 #ifndef FMT_COMPILE_H_
 #define FMT_COMPILE_H_
 
+#ifndef FMT_MODULE
+#  include <iterator>  // std::back_inserter
+#endif
+
 #include "format.h"
 
 FMT_BEGIN_NAMESPACE
-namespace detail {
-
-template <typename Char, typename InputIt>
-FMT_CONSTEXPR inline auto copy_str(InputIt begin, InputIt end,
-                                   counting_iterator it) -> counting_iterator {
-  return it + (end - begin);
-}
 
 // A compile-time string which is compiled into fast formatting code.
-class compiled_string {};
+FMT_EXPORT class compiled_string {};
+
+namespace detail {
+
+template <typename T, typename InputIt>
+FMT_CONSTEXPR inline auto copy(InputIt begin, InputIt end, counting_iterator it)
+    -> counting_iterator {
+  return it + (end - begin);
+}
 
 template <typename S>
 struct is_compiled_string : std::is_base_of<compiled_string, S> {};
 
 /**
-  \rst
-  Converts a string literal *s* into a format string that will be parsed at
-  compile time and converted into efficient formatting code. Requires C++17
-  ``constexpr if`` compiler support.
-
-  **Example**::
-
-    // Converts 42 into std::string using the most efficient method and no
-    // runtime format string processing.
-    std::string s = fmt::format(FMT_COMPILE("{}"), 42);
-  \endrst
+ * Converts a string literal `s` into a format string that will be parsed at
+ * compile time and converted into efficient formatting code. Requires C++17
+ * `constexpr if` compiler support.
+ *
+ * **Example**:
+ *
+ *     // Converts 42 into std::string using the most efficient method and no
+ *     // runtime format string processing.
+ *     std::string s = fmt::format(FMT_COMPILE("{}"), 42);
  */
 #if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction)
-#  define FMT_COMPILE(s) \
-    FMT_STRING_IMPL(s, fmt::detail::compiled_string, explicit)
+#  define FMT_COMPILE(s) FMT_STRING_IMPL(s, fmt::compiled_string, explicit)
 #else
 #  define FMT_COMPILE(s) FMT_STRING(s)
 #endif
@@ -61,8 +63,7 @@ auto first(const T& value, const Tail&...) -> const T& {
   return value;
 }
 
-// LAMMPS customization: only use 'if constexpr' with C++17
-#if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction) && (FMT_CPLUSPLUS >= 201703L)
+#if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction)
 template <typename... Args> struct type_list {};
 
 // Returns a reference to the argument at index N from [first, rest...].
@@ -145,9 +146,9 @@ template <typename Char, typename T, int N> struct field {
   template <typename OutputIt, typename... Args>
   constexpr OutputIt format(OutputIt out, const Args&... args) const {
     const T& arg = get_arg_checked<T, N>(args...);
-    if constexpr (std::is_convertible_v<T, basic_string_view<Char>>) {
+    if constexpr (std::is_convertible<T, basic_string_view<Char>>::value) {
       auto s = basic_string_view<Char>(arg);
-      return copy_str<Char>(s.begin(), s.end(), out);
+      return copy<Char>(s.begin(), s.end(), out);
     }
     return write<Char>(out, arg);
   }
@@ -237,13 +238,12 @@ constexpr size_t parse_text(basic_string_view<Char> str, size_t pos) {
 }
 
 template <typename Args, size_t POS, int ID, typename S>
-constexpr auto compile_format_string(S format_str);
+constexpr auto compile_format_string(S fmt);
 
 template <typename Args, size_t POS, int ID, typename T, typename S>
-constexpr auto parse_tail(T head, S format_str) {
-  if constexpr (POS !=
-                basic_string_view<typename S::char_type>(format_str).size()) {
-    constexpr auto tail = compile_format_string<Args, POS, ID>(format_str);
+constexpr auto parse_tail(T head, S fmt) {
+  if constexpr (POS != basic_string_view<typename S::char_type>(fmt).size()) {
+    constexpr auto tail = compile_format_string<Args, POS, ID>(fmt);
     if constexpr (std::is_same<remove_cvref_t<decltype(tail)>,
                                unknown_format>())
       return tail;
@@ -314,14 +314,13 @@ struct field_type<T, enable_if_t<detail::is_named_arg<T>::value>> {
 
 template <typename T, typename Args, size_t END_POS, int ARG_INDEX, int NEXT_ID,
           typename S>
-constexpr auto parse_replacement_field_then_tail(S format_str) {
+constexpr auto parse_replacement_field_then_tail(S fmt) {
   using char_type = typename S::char_type;
-  constexpr auto str = basic_string_view<char_type>(format_str);
+  constexpr auto str = basic_string_view<char_type>(fmt);
   constexpr char_type c = END_POS != str.size() ? str[END_POS] : char_type();
   if constexpr (c == '}') {
     return parse_tail<Args, END_POS + 1, NEXT_ID>(
-        field<char_type, typename field_type<T>::type, ARG_INDEX>(),
-        format_str);
+        field<char_type, typename field_type<T>::type, ARG_INDEX>(), fmt);
   } else if constexpr (c != ':') {
     FMT_THROW(format_error("expected ':'"));
   } else {
@@ -334,7 +333,7 @@ constexpr auto parse_replacement_field_then_tail(S format_str) {
       return parse_tail<Args, result.end + 1, result.next_arg_id>(
           spec_field<char_type, typename field_type<T>::type, ARG_INDEX>{
               result.fmt},
-          format_str);
+          fmt);
     }
   }
 }
@@ -342,22 +341,21 @@ constexpr auto parse_replacement_field_then_tail(S format_str) {
 // Compiles a non-empty format string and returns the compiled representation
 // or unknown_format() on unrecognized input.
 template <typename Args, size_t POS, int ID, typename S>
-constexpr auto compile_format_string(S format_str) {
+constexpr auto compile_format_string(S fmt) {
   using char_type = typename S::char_type;
-  constexpr auto str = basic_string_view<char_type>(format_str);
+  constexpr auto str = basic_string_view<char_type>(fmt);
   if constexpr (str[POS] == '{') {
     if constexpr (POS + 1 == str.size())
       FMT_THROW(format_error("unmatched '{' in format string"));
     if constexpr (str[POS + 1] == '{') {
-      return parse_tail<Args, POS + 2, ID>(make_text(str, POS, 1), format_str);
+      return parse_tail<Args, POS + 2, ID>(make_text(str, POS, 1), fmt);
     } else if constexpr (str[POS + 1] == '}' || str[POS + 1] == ':') {
       static_assert(ID != manual_indexing_id,
                     "cannot switch from manual to automatic argument indexing");
       constexpr auto next_id =
           ID != manual_indexing_id ? ID + 1 : manual_indexing_id;
       return parse_replacement_field_then_tail<get_type<ID, Args>, Args,
-                                               POS + 1, ID, next_id>(
-          format_str);
+                                               POS + 1, ID, next_id>(fmt);
     } else {
       constexpr auto arg_id_result =
           parse_arg_id<ID>(str.data() + POS + 1, str.data() + str.size());
@@ -373,7 +371,7 @@ constexpr auto compile_format_string(S format_str) {
         return parse_replacement_field_then_tail<get_type<arg_index, Args>,
                                                  Args, arg_id_end_pos,
                                                  arg_index, manual_indexing_id>(
-            format_str);
+            fmt);
       } else if constexpr (arg_id_result.arg_id.kind == arg_id_kind::name) {
         constexpr auto arg_index =
             get_arg_index_by_name(arg_id_result.arg_id.val.name, Args{});
@@ -382,11 +380,11 @@ constexpr auto compile_format_string(S format_str) {
               ID != manual_indexing_id ? ID + 1 : manual_indexing_id;
           return parse_replacement_field_then_tail<
               decltype(get_type<arg_index, Args>::value), Args, arg_id_end_pos,
-              arg_index, next_id>(format_str);
+              arg_index, next_id>(fmt);
         } else if constexpr (c == '}') {
           return parse_tail<Args, arg_id_end_pos + 1, ID>(
               runtime_named_field<char_type>{arg_id_result.arg_id.val.name},
-              format_str);
+              fmt);
         } else if constexpr (c == ':') {
           return unknown_format();  // no type info for specs parsing
         }
@@ -395,29 +393,26 @@ constexpr auto compile_format_string(S format_str) {
   } else if constexpr (str[POS] == '}') {
     if constexpr (POS + 1 == str.size())
       FMT_THROW(format_error("unmatched '}' in format string"));
-    return parse_tail<Args, POS + 2, ID>(make_text(str, POS, 1), format_str);
+    return parse_tail<Args, POS + 2, ID>(make_text(str, POS, 1), fmt);
   } else {
     constexpr auto end = parse_text(str, POS + 1);
     if constexpr (end - POS > 1) {
-      return parse_tail<Args, end, ID>(make_text(str, POS, end - POS),
-                                       format_str);
+      return parse_tail<Args, end, ID>(make_text(str, POS, end - POS), fmt);
     } else {
-      return parse_tail<Args, end, ID>(code_unit<char_type>{str[POS]},
-                                       format_str);
+      return parse_tail<Args, end, ID>(code_unit<char_type>{str[POS]}, fmt);
     }
   }
 }
 
 template <typename... Args, typename S,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-constexpr auto compile(S format_str) {
-  constexpr auto str = basic_string_view<typename S::char_type>(format_str);
+constexpr auto compile(S fmt) {
+  constexpr auto str = basic_string_view<typename S::char_type>(fmt);
   if constexpr (str.size() == 0) {
     return detail::make_text(str, 0, 0);
   } else {
     constexpr auto result =
-        detail::compile_format_string<detail::type_list<Args...>, 0, 0>(
-            format_str);
+        detail::compile_format_string<detail::type_list<Args...>, 0, 0>(fmt);
     return result;
   }
 }
@@ -489,35 +484,33 @@ FMT_CONSTEXPR OutputIt format_to(OutputIt out, const S&, Args&&... args) {
 
 template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-auto format_to_n(OutputIt out, size_t n, const S& format_str, Args&&... args)
+auto format_to_n(OutputIt out, size_t n, const S& fmt, Args&&... args)
     -> format_to_n_result<OutputIt> {
   using traits = detail::fixed_buffer_traits;
   auto buf = detail::iterator_buffer<OutputIt, char, traits>(out, n);
-  fmt::format_to(std::back_inserter(buf), format_str,
-                 std::forward<Args>(args)...);
+  fmt::format_to(std::back_inserter(buf), fmt, std::forward<Args>(args)...);
   return {buf.out(), buf.count()};
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-FMT_CONSTEXPR20 auto formatted_size(const S& format_str, const Args&... args)
+FMT_CONSTEXPR20 auto formatted_size(const S& fmt, const Args&... args)
     -> size_t {
-  return fmt::format_to(detail::counting_iterator(), format_str, args...)
-      .count();
+  return fmt::format_to(detail::counting_iterator(), fmt, args...).count();
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-void print(std::FILE* f, const S& format_str, const Args&... args) {
+void print(std::FILE* f, const S& fmt, const Args&... args) {
   memory_buffer buffer;
-  fmt::format_to(std::back_inserter(buffer), format_str, args...);
+  fmt::format_to(std::back_inserter(buffer), fmt, args...);
   detail::print(f, {buffer.data(), buffer.size()});
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-void print(const S& format_str, const Args&... args) {
-  print(stdout, format_str, args...);
+void print(const S& fmt, const Args&... args) {
+  print(stdout, fmt, args...);
 }
 
 #if FMT_USE_NONTYPE_TEMPLATE_ARGS
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 6a53b8c52c..8ca735f0c0 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -1,2963 +1,5 @@
-// Formatting library for C++ - the core API for char/UTF-8
-//
-// Copyright (c) 2012 - present, Victor Zverovich
-// All rights reserved.
-//
-// For the license information refer to format.h.
+// This file is only provided for compatibility and may be removed in future
+// versions. Use fmt/base.h if you don't need fmt::format and fmt/format.h
+// otherwise.
 
-#ifndef FMT_CORE_H_
-#define FMT_CORE_H_
-
-#include <cstddef>      // std::byte
-#include <cstdio>       // std::FILE
-#include <cstring>      // std::strlen
-#include <limits.h>     // CHAR_BIT
-#include <string>       // std::string
-#include <type_traits>  // std::enable_if
-
-// The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 100200
-
-#if defined(__clang__) && !defined(__ibmxl__)
-#  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
-#else
-#  define FMT_CLANG_VERSION 0
-#endif
-
-#if defined(__GNUC__) && !defined(__clang__) && !defined(__INTEL_COMPILER) && \
-    !defined(__NVCOMPILER)
-#  define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__)
-#else
-#  define FMT_GCC_VERSION 0
-#endif
-
-#ifndef FMT_GCC_PRAGMA
-// Workaround _Pragma bug https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59884.
-#  if FMT_GCC_VERSION >= 504
-#    define FMT_GCC_PRAGMA(arg) _Pragma(arg)
-#  else
-#    define FMT_GCC_PRAGMA(arg)
-#  endif
-#endif
-
-#ifdef __ICL
-#  define FMT_ICC_VERSION __ICL
-#elif defined(__INTEL_COMPILER)
-#  define FMT_ICC_VERSION __INTEL_COMPILER
-#else
-#  define FMT_ICC_VERSION 0
-#endif
-
-#ifdef _MSC_VER
-#  define FMT_MSC_VERSION _MSC_VER
-#  define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__))
-#else
-#  define FMT_MSC_VERSION 0
-#  define FMT_MSC_WARNING(...)
-#endif
-
-#ifdef _GLIBCXX_RELEASE
-#  define FMT_GLIBCXX_RELEASE _GLIBCXX_RELEASE
-#else
-#  define FMT_GLIBCXX_RELEASE 0
-#endif
-
-#ifdef _MSVC_LANG
-#  define FMT_CPLUSPLUS _MSVC_LANG
-#else
-#  define FMT_CPLUSPLUS __cplusplus
-#endif
-
-#ifdef __has_feature
-#  define FMT_HAS_FEATURE(x) __has_feature(x)
-#else
-#  define FMT_HAS_FEATURE(x) 0
-#endif
-
-#if defined(__has_include) || FMT_ICC_VERSION >= 1600 || FMT_MSC_VERSION > 1900
-#  define FMT_HAS_INCLUDE(x) __has_include(x)
-#else
-#  define FMT_HAS_INCLUDE(x) 0
-#endif
-
-#ifdef __has_cpp_attribute
-#  define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x)
-#else
-#  define FMT_HAS_CPP_ATTRIBUTE(x) 0
-#endif
-
-#define FMT_HAS_CPP14_ATTRIBUTE(attribute) \
-  (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute))
-
-#define FMT_HAS_CPP17_ATTRIBUTE(attribute) \
-  (FMT_CPLUSPLUS >= 201703L && FMT_HAS_CPP_ATTRIBUTE(attribute))
-
-#ifndef FMT_DEPRECATED
-#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VERSION >= 1900
-#    define FMT_DEPRECATED [[deprecated]]
-#  else
-#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
-#      define FMT_DEPRECATED __attribute__((deprecated))
-#    elif FMT_MSC_VERSION
-#      define FMT_DEPRECATED __declspec(deprecated)
-#    else
-#      define FMT_DEPRECATED /* deprecated */
-#    endif
-#  endif
-#endif
-
-// Check if relaxed C++14 constexpr is supported.
-// GCC doesn't allow throw in constexpr until version 6 (bug 67371).
-#ifndef FMT_USE_CONSTEXPR
-#  if (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912 || \
-       (FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L)) &&             \
-      !FMT_ICC_VERSION && (!defined(__NVCC__) || FMT_CPLUSPLUS >= 202002L)
-#    define FMT_USE_CONSTEXPR 1
-#  else
-#    define FMT_USE_CONSTEXPR 0
-#  endif
-#endif
-#if FMT_USE_CONSTEXPR
-#  define FMT_CONSTEXPR constexpr
-#else
-#  define FMT_CONSTEXPR
-#endif
-
-#if (FMT_CPLUSPLUS >= 202002L ||                                \
-     (FMT_CPLUSPLUS >= 201709L && FMT_GCC_VERSION >= 1002)) &&  \
-    ((!FMT_GLIBCXX_RELEASE || FMT_GLIBCXX_RELEASE >= 10) &&     \
-     (!defined(_LIBCPP_VERSION) || _LIBCPP_VERSION >= 10000) && \
-     (!FMT_MSC_VERSION || FMT_MSC_VERSION >= 1928)) &&          \
-    defined(__cpp_lib_is_constant_evaluated)
-#  define FMT_CONSTEXPR20 constexpr
-#else
-#  define FMT_CONSTEXPR20
-#endif
-
-// Check if exceptions are disabled.
-#ifndef FMT_EXCEPTIONS
-#  if (defined(__GNUC__) && !defined(__EXCEPTIONS)) || \
-      (FMT_MSC_VERSION && !_HAS_EXCEPTIONS)
-#    define FMT_EXCEPTIONS 0
-#  else
-#    define FMT_EXCEPTIONS 1
-#  endif
-#endif
-
-// Disable [[noreturn]] on MSVC/NVCC because of bogus unreachable code warnings.
-#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && \
-    !defined(__NVCC__)
-#  define FMT_NORETURN [[noreturn]]
-#else
-#  define FMT_NORETURN
-#endif
-
-#ifndef FMT_NODISCARD
-#  if FMT_HAS_CPP17_ATTRIBUTE(nodiscard)
-#    define FMT_NODISCARD [[nodiscard]]
-#  else
-#    define FMT_NODISCARD
-#  endif
-#endif
-
-#ifndef FMT_INLINE
-#  if FMT_GCC_VERSION || FMT_CLANG_VERSION
-#    define FMT_INLINE inline __attribute__((always_inline))
-#  else
-#    define FMT_INLINE inline
-#  endif
-#endif
-
-#ifdef _MSC_VER
-#  define FMT_UNCHECKED_ITERATOR(It) \
-    using _Unchecked_type = It  // Mark iterator as checked.
-#else
-#  define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It
-#endif
-
-// LAMMPS customization
-// use 'v10_lmp' namespace instead of 'v10' so that our
-// bundled copy does not collide with linking other code
-// using system wide installations which may be using
-// a different version.
-
-#ifndef FMT_BEGIN_NAMESPACE
-#  define FMT_BEGIN_NAMESPACE \
-    namespace fmt {           \
-    inline namespace v10_lmp {
-#  define FMT_END_NAMESPACE \
-    }                       \
-    }
-#endif
-
-#ifndef FMT_EXPORT
-#  define FMT_EXPORT
-#  define FMT_BEGIN_EXPORT
-#  define FMT_END_EXPORT
-#endif
-
-#if FMT_GCC_VERSION || FMT_CLANG_VERSION
-#  define FMT_VISIBILITY(value) __attribute__((visibility(value)))
-#else
-#  define FMT_VISIBILITY(value)
-#endif
-
-#if !defined(FMT_HEADER_ONLY) && defined(_WIN32)
-#  if defined(FMT_LIB_EXPORT)
-#    define FMT_API __declspec(dllexport)
-#  elif defined(FMT_SHARED)
-#    define FMT_API __declspec(dllimport)
-#  endif
-#elif defined(FMT_LIB_EXPORT) || defined(FMT_SHARED)
-#  define FMT_API FMT_VISIBILITY("default")
-#endif
-#ifndef FMT_API
-#  define FMT_API
-#endif
-
-#ifndef FMT_UNICODE
-#  define FMT_UNICODE !FMT_MSC_VERSION
-#endif
-
-#ifndef FMT_CONSTEVAL
-#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) && \
-       (!defined(__apple_build_version__) ||                     \
-        __apple_build_version__ >= 14000029L) &&                 \
-       FMT_CPLUSPLUS >= 202002L) ||                              \
-      (defined(__cpp_consteval) &&                               \
-       (!FMT_MSC_VERSION || FMT_MSC_VERSION >= 1929))
-// consteval is broken in MSVC before VS2019 version 16.10 and Apple clang
-// before 14.
-#    define FMT_CONSTEVAL consteval
-#    define FMT_HAS_CONSTEVAL
-#  else
-#    define FMT_CONSTEVAL
-#  endif
-#endif
-
-#ifndef FMT_USE_NONTYPE_TEMPLATE_ARGS
-#  if defined(__cpp_nontype_template_args) &&                  \
-      ((FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L) || \
-       __cpp_nontype_template_args >= 201911L) &&              \
-      !defined(__NVCOMPILER) && !defined(__LCC__)
-#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
-#  else
-#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
-#  endif
-#endif
-
-// GCC < 5 requires this-> in decltype.
-#ifndef FMT_DECLTYPE_THIS
-#  if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
-#    define FMT_DECLTYPE_THIS this->
-#  else
-#    define FMT_DECLTYPE_THIS
-#  endif
-#endif
-
-// Enable minimal optimizations for more compact code in debug mode.
-FMT_GCC_PRAGMA("GCC push_options")
-#if !defined(__OPTIMIZE__) && !defined(__NVCOMPILER) && !defined(__LCC__) && \
-    !defined(__CUDACC__)
-FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
-#endif
-
-FMT_BEGIN_NAMESPACE
-
-// Implementations of enable_if_t and other metafunctions for older systems.
-template <bool B, typename T = void>
-using enable_if_t = typename std::enable_if<B, T>::type;
-template <bool B, typename T, typename F>
-using conditional_t = typename std::conditional<B, T, F>::type;
-template <bool B> using bool_constant = std::integral_constant<bool, B>;
-template <typename T>
-using remove_reference_t = typename std::remove_reference<T>::type;
-template <typename T>
-using remove_const_t = typename std::remove_const<T>::type;
-template <typename T>
-using remove_cvref_t = typename std::remove_cv<remove_reference_t<T>>::type;
-template <typename T> struct type_identity {
-  using type = T;
-};
-template <typename T> using type_identity_t = typename type_identity<T>::type;
-template <typename T>
-using underlying_t = typename std::underlying_type<T>::type;
-
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
-// A workaround for gcc 4.8 to make void_t work in a SFINAE context.
-template <typename...> struct void_t_impl {
-  using type = void;
-};
-template <typename... T> using void_t = typename void_t_impl<T...>::type;
-#else
-template <typename...> using void_t = void;
-#endif
-
-struct monostate {
-  constexpr monostate() {}
-};
-
-// An implementation of back_insert_iterator to avoid dependency on <iterator>.
-template <typename Container> class back_insert_iterator {
- private:
-  Container* container_;
-
-  friend auto get_container(back_insert_iterator it) -> Container& {
-    return *it.container_;
-  }
-
- public:
-  using difference_type = ptrdiff_t;
-  FMT_UNCHECKED_ITERATOR(back_insert_iterator);
-
-  explicit back_insert_iterator(Container& c) : container_(&c) {}
-
-  auto operator=(const typename Container::value_type& value)
-      -> back_insert_iterator& {
-    container_->push_back(value);
-    return *this;
-  }
-  auto operator*() -> back_insert_iterator& { return *this; }
-  auto operator++() -> back_insert_iterator& { return *this; }
-  auto operator++(int) -> back_insert_iterator { return *this; }
-};
-
-template <typename Container>
-auto back_inserter(Container& c) -> back_insert_iterator<Container> {
-  return {c};
-}
-
-// An enable_if helper to be used in template parameters which results in much
-// shorter symbols: https://godbolt.org/z/sWw4vP. Extra parentheses are needed
-// to workaround a bug in MSVC 2019 (see #1140 and #1186).
-#ifdef FMT_DOC
-#  define FMT_ENABLE_IF(...)
-#else
-#  define FMT_ENABLE_IF(...) fmt::enable_if_t<(__VA_ARGS__), int> = 0
-#endif
-
-// This is defined in core.h instead of format.h to avoid injecting in std.
-// It is a template to avoid undesirable implicit conversions to std::byte.
-#ifdef __cpp_lib_byte
-template <typename T, FMT_ENABLE_IF(std::is_same<T, std::byte>::value)>
-inline auto format_as(T b) -> unsigned char {
-  return static_cast<unsigned char>(b);
-}
-#endif
-
-namespace detail {
-// Suppresses "unused variable" warnings with the method described in
-// https://herbsutter.com/2009/10/18/mailbag-shutting-up-compiler-warnings/.
-// (void)var does not work on many Intel compilers.
-template <typename... T> FMT_CONSTEXPR void ignore_unused(const T&...) {}
-
-constexpr FMT_INLINE auto is_constant_evaluated(
-    bool default_value = false) noexcept -> bool {
-// Workaround for incompatibility between libstdc++ consteval-based
-// std::is_constant_evaluated() implementation and clang-14:
-// https://github.com/fmtlib/fmt/issues/3247.
-#if FMT_CPLUSPLUS >= 202002L && FMT_GLIBCXX_RELEASE >= 12 && \
-    (FMT_CLANG_VERSION >= 1400 && FMT_CLANG_VERSION < 1500)
-  ignore_unused(default_value);
-  return __builtin_is_constant_evaluated();
-#elif defined(__cpp_lib_is_constant_evaluated)
-  ignore_unused(default_value);
-  return std::is_constant_evaluated();
-#else
-  return default_value;
-#endif
-}
-
-// Suppresses "conditional expression is constant" warnings.
-template <typename T> constexpr FMT_INLINE auto const_check(T value) -> T {
-  return value;
-}
-
-FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
-                                      const char* message);
-
-#ifndef FMT_ASSERT
-#  ifdef NDEBUG
-// FMT_ASSERT is not empty to avoid -Wempty-body.
-#    define FMT_ASSERT(condition, message) \
-      fmt::detail::ignore_unused((condition), (message))
-#  else
-#    define FMT_ASSERT(condition, message)                                    \
-      ((condition) /* void() fails with -Winvalid-constexpr on clang 4.0.1 */ \
-           ? (void)0                                                          \
-           : fmt::detail::assert_fail(__FILE__, __LINE__, (message)))
-#  endif
-#endif
-
-#ifdef FMT_USE_INT128
-// Do nothing.
-#elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \
-    !(FMT_CLANG_VERSION && FMT_MSC_VERSION)
-#  define FMT_USE_INT128 1
-using int128_opt = __int128_t;  // An optional native 128-bit integer.
-using uint128_opt = __uint128_t;
-template <typename T> inline auto convert_for_visit(T value) -> T {
-  return value;
-}
-#else
-#  define FMT_USE_INT128 0
-#endif
-#if !FMT_USE_INT128
-enum class int128_opt {};
-enum class uint128_opt {};
-// Reduce template instantiations.
-template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
-#endif
-
-// Casts a nonnegative integer to unsigned.
-template <typename Int>
-FMT_CONSTEXPR auto to_unsigned(Int value) ->
-    typename std::make_unsigned<Int>::type {
-#if 0
-  // LAMMPS customization: disable assertion to avoid bogus warnings
-  FMT_ASSERT(std::is_unsigned<Int>::value || value >= 0, "negative value");
-#endif
-  return static_cast<typename std::make_unsigned<Int>::type>(value);
-}
-
-template <typename T, typename Enable = void>
-struct is_string_like : std::false_type {};
-
-// A heuristic to detect std::string and std::string_view.
-template <typename T>
-struct is_string_like<T, void_t<decltype(std::declval<T>().find_first_of(
-                             typename T::value_type(), 0))>> : std::true_type {
-};
-
-FMT_CONSTEXPR inline auto is_utf8() -> bool {
-  FMT_MSC_WARNING(suppress : 4566) constexpr unsigned char section[] = "\u00A7";
-
-  // Avoid buggy sign extensions in MSVC's constant evaluation mode (#2297).
-  using uchar = unsigned char;
-  return FMT_UNICODE || (sizeof(section) == 3 && uchar(section[0]) == 0xC2 &&
-                         uchar(section[1]) == 0xA7);
-}
-
-template <typename Char> FMT_CONSTEXPR auto length(const Char* s) -> size_t {
-  size_t len = 0;
-  while (*s++) ++len;
-  return len;
-}
-
-template <typename Char>
-FMT_CONSTEXPR auto compare(const Char* s1, const Char* s2, std::size_t n)
-    -> int {
-  for (; n != 0; ++s1, ++s2, --n) {
-    if (*s1 < *s2) return -1;
-    if (*s1 > *s2) return 1;
-  }
-  return 0;
-}
-}  // namespace detail
-
-template <typename Char>
-using basic_string =
-    std::basic_string<Char, std::char_traits<Char>, std::allocator<Char>>;
-
-// Checks whether T is a container with contiguous storage.
-template <typename T> struct is_contiguous : std::false_type {};
-template <typename Char>
-struct is_contiguous<basic_string<Char>> : std::true_type {};
-
-/**
-  An implementation of ``std::basic_string_view`` for pre-C++17. It provides a
-  subset of the API. ``fmt::basic_string_view`` is used for format strings even
-  if ``std::string_view`` is available to prevent issues when a library is
-  compiled with a different ``-std`` option than the client code (which is not
-  recommended).
- */
-FMT_EXPORT
-template <typename Char> class basic_string_view {
- private:
-  const Char* data_;
-  size_t size_;
-
- public:
-  using value_type = Char;
-  using iterator = const Char*;
-
-  constexpr basic_string_view() noexcept : data_(nullptr), size_(0) {}
-
-  /** Constructs a string reference object from a C string and a size. */
-  constexpr basic_string_view(const Char* s, size_t count) noexcept
-      : data_(s), size_(count) {}
-
-  /**
-    Constructs a string reference object from a C string.
-   */
-  FMT_CONSTEXPR20
-  FMT_INLINE
-  basic_string_view(const Char* s)
-      : data_(s),
-        size_(detail::const_check(std::is_same<Char, char>::value &&
-                                  !detail::is_constant_evaluated(false))
-                  ? std::strlen(reinterpret_cast<const char*>(s))
-                  : detail::length(s)) {}
-
-  /**
-    Constructs a string reference from a ``std::basic_string`` or a
-    ``std::basic_string_view`` object.
-  */
-  template <typename S,
-            FMT_ENABLE_IF(detail::is_string_like<S>::value&& std::is_same<
-                          typename S::value_type, Char>::value)>
-  FMT_CONSTEXPR basic_string_view(const S& s) noexcept
-      : data_(s.data()), size_(s.size()) {}
-
-  /** Returns a pointer to the string data. */
-  constexpr auto data() const noexcept -> const Char* { return data_; }
-
-  /** Returns the string size. */
-  constexpr auto size() const noexcept -> size_t { return size_; }
-
-  constexpr auto begin() const noexcept -> iterator { return data_; }
-  constexpr auto end() const noexcept -> iterator { return data_ + size_; }
-
-  constexpr auto operator[](size_t pos) const noexcept -> const Char& {
-    return data_[pos];
-  }
-
-  FMT_CONSTEXPR void remove_prefix(size_t n) noexcept {
-    data_ += n;
-    size_ -= n;
-  }
-
-  FMT_CONSTEXPR auto starts_with(basic_string_view<Char> sv) const noexcept
-      -> bool {
-    return size_ >= sv.size_ && detail::compare(data_, sv.data_, sv.size_) == 0;
-  }
-  FMT_CONSTEXPR auto starts_with(Char c) const noexcept -> bool {
-    return size_ >= 1 && *data_ == c;
-  }
-  FMT_CONSTEXPR auto starts_with(const Char* s) const -> bool {
-    return starts_with(basic_string_view<Char>(s));
-  }
-
-  // Lexicographically compare this string reference to other.
-  FMT_CONSTEXPR auto compare(basic_string_view other) const -> int {
-    size_t str_size = size_ < other.size_ ? size_ : other.size_;
-    int result = detail::compare(data_, other.data_, str_size);
-    if (result == 0)
-      result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1);
-    return result;
-  }
-
-  FMT_CONSTEXPR friend auto operator==(basic_string_view lhs,
-                                       basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) == 0;
-  }
-  friend auto operator!=(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) != 0;
-  }
-  friend auto operator<(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) < 0;
-  }
-  friend auto operator<=(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) <= 0;
-  }
-  friend auto operator>(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) > 0;
-  }
-  friend auto operator>=(basic_string_view lhs, basic_string_view rhs) -> bool {
-    return lhs.compare(rhs) >= 0;
-  }
-};
-
-FMT_EXPORT
-using string_view = basic_string_view<char>;
-
-/** Specifies if ``T`` is a character type. Can be specialized by users. */
-FMT_EXPORT
-template <typename T> struct is_char : std::false_type {};
-template <> struct is_char<char> : std::true_type {};
-
-namespace detail {
-
-// A base class for compile-time strings.
-struct compile_string {};
-
-template <typename S>
-struct is_compile_string : std::is_base_of<compile_string, S> {};
-
-template <typename Char, FMT_ENABLE_IF(is_char<Char>::value)>
-FMT_INLINE auto to_string_view(const Char* s) -> basic_string_view<Char> {
-  return s;
-}
-template <typename S, FMT_ENABLE_IF(is_string_like<S>::value)>
-inline auto to_string_view(const S& s)
-    -> basic_string_view<typename S::value_type> {
-  return s;  // std::basic_string[_view]
-}
-template <typename Char>
-constexpr auto to_string_view(basic_string_view<Char> s)
-    -> basic_string_view<Char> {
-  return s;
-}
-template <typename S, FMT_ENABLE_IF(is_compile_string<S>::value)>
-constexpr auto to_string_view(const S& s)
-    -> basic_string_view<typename S::char_type> {
-  return basic_string_view<typename S::char_type>(s);
-}
-void to_string_view(...);
-
-// Specifies whether S is a string type convertible to fmt::basic_string_view.
-// It should be a constexpr function but MSVC 2017 fails to compile it in
-// enable_if and MSVC 2015 fails to compile it as an alias template.
-// ADL is intentionally disabled as to_string_view is not an extension point.
-template <typename S>
-struct is_string
-    : std::is_class<decltype(detail::to_string_view(std::declval<S>()))> {};
-
-template <typename S, typename = void> struct char_t_impl {};
-template <typename S> struct char_t_impl<S, enable_if_t<is_string<S>::value>> {
-  using result = decltype(to_string_view(std::declval<S>()));
-  using type = typename result::value_type;
-};
-
-enum class type {
-  none_type,
-  // Integer types should go first,
-  int_type,
-  uint_type,
-  long_long_type,
-  ulong_long_type,
-  int128_type,
-  uint128_type,
-  bool_type,
-  char_type,
-  last_integer_type = char_type,
-  // followed by floating-point types.
-  float_type,
-  double_type,
-  long_double_type,
-  last_numeric_type = long_double_type,
-  cstring_type,
-  string_type,
-  pointer_type,
-  custom_type
-};
-
-// Maps core type T to the corresponding type enum constant.
-template <typename T, typename Char>
-struct type_constant : std::integral_constant<type, type::custom_type> {};
-
-#define FMT_TYPE_CONSTANT(Type, constant) \
-  template <typename Char>                \
-  struct type_constant<Type, Char>        \
-      : std::integral_constant<type, type::constant> {}
-
-FMT_TYPE_CONSTANT(int, int_type);
-FMT_TYPE_CONSTANT(unsigned, uint_type);
-FMT_TYPE_CONSTANT(long long, long_long_type);
-FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
-FMT_TYPE_CONSTANT(int128_opt, int128_type);
-FMT_TYPE_CONSTANT(uint128_opt, uint128_type);
-FMT_TYPE_CONSTANT(bool, bool_type);
-FMT_TYPE_CONSTANT(Char, char_type);
-FMT_TYPE_CONSTANT(float, float_type);
-FMT_TYPE_CONSTANT(double, double_type);
-FMT_TYPE_CONSTANT(long double, long_double_type);
-FMT_TYPE_CONSTANT(const Char*, cstring_type);
-FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
-FMT_TYPE_CONSTANT(const void*, pointer_type);
-
-constexpr auto is_integral_type(type t) -> bool {
-  return t > type::none_type && t <= type::last_integer_type;
-}
-constexpr auto is_arithmetic_type(type t) -> bool {
-  return t > type::none_type && t <= type::last_numeric_type;
-}
-
-constexpr auto set(type rhs) -> int { return 1 << static_cast<int>(rhs); }
-constexpr auto in(type t, int set) -> bool {
-  return ((set >> static_cast<int>(t)) & 1) != 0;
-}
-
-// Bitsets of types.
-enum {
-  sint_set =
-      set(type::int_type) | set(type::long_long_type) | set(type::int128_type),
-  uint_set = set(type::uint_type) | set(type::ulong_long_type) |
-             set(type::uint128_type),
-  bool_set = set(type::bool_type),
-  char_set = set(type::char_type),
-  float_set = set(type::float_type) | set(type::double_type) |
-              set(type::long_double_type),
-  string_set = set(type::string_type),
-  cstring_set = set(type::cstring_type),
-  pointer_set = set(type::pointer_type)
-};
-}  // namespace detail
-
-/** Throws ``format_error`` with a given message. */
-FMT_NORETURN FMT_API void throw_format_error(const char* message);
-
-/** String's character type. */
-template <typename S> using char_t = typename detail::char_t_impl<S>::type;
-
-/**
-  \rst
-  Parsing context consisting of a format string range being parsed and an
-  argument counter for automatic indexing.
-  You can use the ``format_parse_context`` type alias for ``char`` instead.
-  \endrst
- */
-FMT_EXPORT
-template <typename Char> class basic_format_parse_context {
- private:
-  basic_string_view<Char> format_str_;
-  int next_arg_id_;
-
-  FMT_CONSTEXPR void do_check_arg_id(int id);
-
- public:
-  using char_type = Char;
-  using iterator = const Char*;
-
-  explicit constexpr basic_format_parse_context(
-      basic_string_view<Char> format_str, int next_arg_id = 0)
-      : format_str_(format_str), next_arg_id_(next_arg_id) {}
-
-  /**
-    Returns an iterator to the beginning of the format string range being
-    parsed.
-   */
-  constexpr auto begin() const noexcept -> iterator {
-    return format_str_.begin();
-  }
-
-  /**
-    Returns an iterator past the end of the format string range being parsed.
-   */
-  constexpr auto end() const noexcept -> iterator { return format_str_.end(); }
-
-  /** Advances the begin iterator to ``it``. */
-  FMT_CONSTEXPR void advance_to(iterator it) {
-    format_str_.remove_prefix(detail::to_unsigned(it - begin()));
-  }
-
-  /**
-    Reports an error if using the manual argument indexing; otherwise returns
-    the next argument index and switches to the automatic indexing.
-   */
-  FMT_CONSTEXPR auto next_arg_id() -> int {
-    if (next_arg_id_ < 0) {
-      throw_format_error(
-          "cannot switch from manual to automatic argument indexing");
-      return 0;
-    }
-    int id = next_arg_id_++;
-    do_check_arg_id(id);
-    return id;
-  }
-
-  /**
-    Reports an error if using the automatic argument indexing; otherwise
-    switches to the manual indexing.
-   */
-  FMT_CONSTEXPR void check_arg_id(int id) {
-    if (next_arg_id_ > 0) {
-      throw_format_error(
-          "cannot switch from automatic to manual argument indexing");
-      return;
-    }
-    next_arg_id_ = -1;
-    do_check_arg_id(id);
-  }
-  FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {}
-  FMT_CONSTEXPR void check_dynamic_spec(int arg_id);
-};
-
-FMT_EXPORT
-using format_parse_context = basic_format_parse_context<char>;
-
-namespace detail {
-// A parse context with extra data used only in compile-time checks.
-template <typename Char>
-class compile_parse_context : public basic_format_parse_context<Char> {
- private:
-  int num_args_;
-  const type* types_;
-  using base = basic_format_parse_context<Char>;
-
- public:
-  explicit FMT_CONSTEXPR compile_parse_context(
-      basic_string_view<Char> format_str, int num_args, const type* types,
-      int next_arg_id = 0)
-      : base(format_str, next_arg_id), num_args_(num_args), types_(types) {}
-
-  constexpr auto num_args() const -> int { return num_args_; }
-  constexpr auto arg_type(int id) const -> type { return types_[id]; }
-
-  FMT_CONSTEXPR auto next_arg_id() -> int {
-    int id = base::next_arg_id();
-    if (id >= num_args_) throw_format_error("argument not found");
-    return id;
-  }
-
-  FMT_CONSTEXPR void check_arg_id(int id) {
-    base::check_arg_id(id);
-    if (id >= num_args_) throw_format_error("argument not found");
-  }
-  using base::check_arg_id;
-
-  FMT_CONSTEXPR void check_dynamic_spec(int arg_id) {
-    detail::ignore_unused(arg_id);
-#if !defined(__LCC__)
-    if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id]))
-      throw_format_error("width/precision is not integer");
-#endif
-  }
-};
-
-/**
-  \rst
-  A contiguous memory buffer with an optional growing ability. It is an internal
-  class and shouldn't be used directly, only via `~fmt::basic_memory_buffer`.
-  \endrst
- */
-template <typename T> class buffer {
- private:
-  T* ptr_;
-  size_t size_;
-  size_t capacity_;
-
-  using grow_fun = void (*)(buffer& buf, size_t capacity);
-  grow_fun grow_;
-
- protected:
-  // Don't initialize ptr_ since it is not accessed to save a few cycles.
-  FMT_MSC_WARNING(suppress : 26495)
-  FMT_CONSTEXPR buffer(grow_fun grow, size_t sz) noexcept
-      : size_(sz), capacity_(sz), grow_(grow) {}
-
-  FMT_CONSTEXPR20 buffer(grow_fun grow, T* p = nullptr, size_t sz = 0,
-                         size_t cap = 0) noexcept
-      : ptr_(p), size_(sz), capacity_(cap), grow_(grow) {}
-
-  FMT_CONSTEXPR20 ~buffer() = default;
-  buffer(buffer&&) = default;
-
-  /** Sets the buffer data and capacity. */
-  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) noexcept {
-    ptr_ = buf_data;
-    capacity_ = buf_capacity;
-  }
-
- public:
-  using value_type = T;
-  using const_reference = const T&;
-
-  buffer(const buffer&) = delete;
-  void operator=(const buffer&) = delete;
-
-  FMT_INLINE auto begin() noexcept -> T* { return ptr_; }
-  FMT_INLINE auto end() noexcept -> T* { return ptr_ + size_; }
-
-  FMT_INLINE auto begin() const noexcept -> const T* { return ptr_; }
-  FMT_INLINE auto end() const noexcept -> const T* { return ptr_ + size_; }
-
-  /** Returns the size of this buffer. */
-  constexpr auto size() const noexcept -> size_t { return size_; }
-
-  /** Returns the capacity of this buffer. */
-  constexpr auto capacity() const noexcept -> size_t { return capacity_; }
-
-  /** Returns a pointer to the buffer data (not null-terminated). */
-  FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; }
-  FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; }
-
-  /** Clears this buffer. */
-  void clear() { size_ = 0; }
-
-  // Tries resizing the buffer to contain *count* elements. If T is a POD type
-  // the new elements may not be initialized.
-  FMT_CONSTEXPR20 void try_resize(size_t count) {
-    try_reserve(count);
-    size_ = count <= capacity_ ? count : capacity_;
-  }
-
-  // Tries increasing the buffer capacity to *new_capacity*. It can increase the
-  // capacity by a smaller amount than requested but guarantees there is space
-  // for at least one additional element either by increasing the capacity or by
-  // flushing the buffer if it is full.
-  FMT_CONSTEXPR20 void try_reserve(size_t new_capacity) {
-    if (new_capacity > capacity_) grow_(*this, new_capacity);
-  }
-
-  FMT_CONSTEXPR20 void push_back(const T& value) {
-    try_reserve(size_ + 1);
-    ptr_[size_++] = value;
-  }
-
-  /** Appends data to the end of the buffer. */
-  template <typename U> void append(const U* begin, const U* end);
-
-  template <typename Idx> FMT_CONSTEXPR auto operator[](Idx index) -> T& {
-    return ptr_[index];
-  }
-  template <typename Idx>
-  FMT_CONSTEXPR auto operator[](Idx index) const -> const T& {
-    return ptr_[index];
-  }
-};
-
-struct buffer_traits {
-  explicit buffer_traits(size_t) {}
-  auto count() const -> size_t { return 0; }
-  auto limit(size_t size) -> size_t { return size; }
-};
-
-class fixed_buffer_traits {
- private:
-  size_t count_ = 0;
-  size_t limit_;
-
- public:
-  explicit fixed_buffer_traits(size_t limit) : limit_(limit) {}
-  auto count() const -> size_t { return count_; }
-  auto limit(size_t size) -> size_t {
-    size_t n = limit_ > count_ ? limit_ - count_ : 0;
-    count_ += size;
-    return size < n ? size : n;
-  }
-};
-
-// A buffer that writes to an output iterator when flushed.
-template <typename OutputIt, typename T, typename Traits = buffer_traits>
-class iterator_buffer final : public Traits, public buffer<T> {
- private:
-  OutputIt out_;
-  enum { buffer_size = 256 };
-  T data_[buffer_size];
-
-  static FMT_CONSTEXPR20 void grow(buffer<T>& buf, size_t) {
-    if (buf.size() == buffer_size) static_cast<iterator_buffer&>(buf).flush();
-  }
-
-  void flush() {
-    auto size = this->size();
-    this->clear();
-    const T* begin = data_;
-    const T* end = begin + this->limit(size);
-    while (begin != end) *out_++ = *begin++;
-  }
-
- public:
-  explicit iterator_buffer(OutputIt out, size_t n = buffer_size)
-      : Traits(n), buffer<T>(grow, data_, 0, buffer_size), out_(out) {}
-  iterator_buffer(iterator_buffer&& other)
-      : Traits(other),
-        buffer<T>(grow, data_, 0, buffer_size),
-        out_(other.out_) {}
-  ~iterator_buffer() { flush(); }
-
-  auto out() -> OutputIt {
-    flush();
-    return out_;
-  }
-  auto count() const -> size_t { return Traits::count() + this->size(); }
-};
-
-template <typename T>
-class iterator_buffer<T*, T, fixed_buffer_traits> final
-    : public fixed_buffer_traits,
-      public buffer<T> {
- private:
-  T* out_;
-  enum { buffer_size = 256 };
-  T data_[buffer_size];
-
-  static FMT_CONSTEXPR20 void grow(buffer<T>& buf, size_t) {
-    if (buf.size() == buf.capacity())
-      static_cast<iterator_buffer&>(buf).flush();
-  }
-
-  void flush() {
-    size_t n = this->limit(this->size());
-    if (this->data() == out_) {
-      out_ += n;
-      this->set(data_, buffer_size);
-    }
-    this->clear();
-  }
-
- public:
-  explicit iterator_buffer(T* out, size_t n = buffer_size)
-      : fixed_buffer_traits(n), buffer<T>(grow, out, 0, n), out_(out) {}
-  iterator_buffer(iterator_buffer&& other)
-      : fixed_buffer_traits(other),
-        buffer<T>(static_cast<iterator_buffer&&>(other)),
-        out_(other.out_) {
-    if (this->data() != out_) {
-      this->set(data_, buffer_size);
-      this->clear();
-    }
-  }
-  ~iterator_buffer() { flush(); }
-
-  auto out() -> T* {
-    flush();
-    return out_;
-  }
-  auto count() const -> size_t {
-    return fixed_buffer_traits::count() + this->size();
-  }
-};
-
-template <typename T> class iterator_buffer<T*, T> final : public buffer<T> {
- public:
-  explicit iterator_buffer(T* out, size_t = 0)
-      : buffer<T>([](buffer<T>&, size_t) {}, out, 0, ~size_t()) {}
-
-  auto out() -> T* { return &*this->end(); }
-};
-
-// A buffer that writes to a container with the contiguous storage.
-template <typename Container>
-class iterator_buffer<back_insert_iterator<Container>,
-                      enable_if_t<is_contiguous<Container>::value,
-                                  typename Container::value_type>>
-    final : public buffer<typename Container::value_type> {
- private:
-  using value_type = typename Container::value_type;
-  Container& container_;
-
-  static FMT_CONSTEXPR20 void grow(buffer<value_type>& buf, size_t capacity) {
-    auto& self = static_cast<iterator_buffer&>(buf);
-    self.container_.resize(capacity);
-    self.set(&self.container_[0], capacity);
-  }
-
- public:
-  explicit iterator_buffer(Container& c)
-      : buffer<value_type>(grow, c.size()), container_(c) {}
-  explicit iterator_buffer(back_insert_iterator<Container> out, size_t = 0)
-      : iterator_buffer(get_container(out)) {}
-
-  auto out() -> back_insert_iterator<Container> {
-    return fmt::back_inserter(container_);
-  }
-};
-
-// A buffer that counts the number of code units written discarding the output.
-template <typename T = char> class counting_buffer final : public buffer<T> {
- private:
-  enum { buffer_size = 256 };
-  T data_[buffer_size];
-  size_t count_ = 0;
-
-  static FMT_CONSTEXPR20 void grow(buffer<T>& buf, size_t) {
-    if (buf.size() != buffer_size) return;
-    static_cast<counting_buffer&>(buf).count_ += buf.size();
-    buf.clear();
-  }
-
- public:
-  counting_buffer() : buffer<T>(grow, data_, 0, buffer_size) {}
-
-  auto count() -> size_t { return count_ + this->size(); }
-};
-}  // namespace detail
-
-template <typename Char>
-FMT_CONSTEXPR void basic_format_parse_context<Char>::do_check_arg_id(int id) {
-  // Argument id is only checked at compile-time during parsing because
-  // formatting has its own validation.
-  if (detail::is_constant_evaluated() &&
-      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
-    using context = detail::compile_parse_context<Char>;
-    if (id >= static_cast<context*>(this)->num_args())
-      throw_format_error("argument not found");
-  }
-}
-
-template <typename Char>
-FMT_CONSTEXPR void basic_format_parse_context<Char>::check_dynamic_spec(
-    int arg_id) {
-  if (detail::is_constant_evaluated() &&
-      (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) {
-    using context = detail::compile_parse_context<Char>;
-    static_cast<context*>(this)->check_dynamic_spec(arg_id);
-  }
-}
-
-FMT_EXPORT template <typename Context> class basic_format_arg;
-FMT_EXPORT template <typename Context> class basic_format_args;
-FMT_EXPORT template <typename Context> class dynamic_format_arg_store;
-
-// A formatter for objects of type T.
-FMT_EXPORT
-template <typename T, typename Char = char, typename Enable = void>
-struct formatter {
-  // A deleted default constructor indicates a disabled formatter.
-  formatter() = delete;
-};
-
-// Specifies if T has an enabled formatter specialization. A type can be
-// formattable even if it doesn't have a formatter e.g. via a conversion.
-template <typename T, typename Context>
-using has_formatter =
-    std::is_constructible<typename Context::template formatter_type<T>>;
-
-// An output iterator that appends to a buffer. It is used instead of
-// back_insert_iterator to reduce symbol sizes for the common case.
-class appender {
- private:
-  detail::buffer<char>* buffer_;
-
-  friend auto get_container(appender app) -> detail::buffer<char>& {
-    return *app.buffer_;
-  }
-
- public:
-  using difference_type = ptrdiff_t;
-  FMT_UNCHECKED_ITERATOR(appender);
-
-  appender(detail::buffer<char>& buf) : buffer_(&buf) {}
-
-  auto operator=(char c) -> appender& {
-    buffer_->push_back(c);
-    return *this;
-  }
-  auto operator*() -> appender& { return *this; }
-  auto operator++() -> appender& { return *this; }
-  auto operator++(int) -> appender { return *this; }
-};
-
-namespace detail {
-
-template <typename Context, typename T>
-constexpr auto has_const_formatter_impl(T*)
-    -> decltype(typename Context::template formatter_type<T>().format(
-                    std::declval<const T&>(), std::declval<Context&>()),
-                true) {
-  return true;
-}
-template <typename Context>
-constexpr auto has_const_formatter_impl(...) -> bool {
-  return false;
-}
-template <typename T, typename Context>
-constexpr auto has_const_formatter() -> bool {
-  return has_const_formatter_impl<Context>(static_cast<T*>(nullptr));
-}
-
-template <typename T>
-using buffer_appender = conditional_t<std::is_same<T, char>::value, appender,
-                                      back_insert_iterator<buffer<T>>>;
-
-// Maps an output iterator to a buffer.
-template <typename T, typename OutputIt>
-auto get_buffer(OutputIt out) -> iterator_buffer<OutputIt, T> {
-  return iterator_buffer<OutputIt, T>(out);
-}
-template <typename T, typename Buf,
-          FMT_ENABLE_IF(std::is_base_of<buffer<char>, Buf>::value)>
-auto get_buffer(back_insert_iterator<Buf> out) -> buffer<char>& {
-  return get_container(out);
-}
-
-template <typename Buf, typename OutputIt>
-FMT_INLINE auto get_iterator(Buf& buf, OutputIt) -> decltype(buf.out()) {
-  return buf.out();
-}
-template <typename T, typename OutputIt>
-auto get_iterator(buffer<T>&, OutputIt out) -> OutputIt {
-  return out;
-}
-
-struct view {};
-
-template <typename Char, typename T> struct named_arg : view {
-  const Char* name;
-  const T& value;
-  named_arg(const Char* n, const T& v) : name(n), value(v) {}
-};
-
-template <typename Char> struct named_arg_info {
-  const Char* name;
-  int id;
-};
-
-template <typename T, typename Char, size_t NUM_ARGS, size_t NUM_NAMED_ARGS>
-struct arg_data {
-  // args_[0].named_args points to named_args_ to avoid bloating format_args.
-  // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
-  T args_[1 + (NUM_ARGS != 0 ? NUM_ARGS : +1)];
-  named_arg_info<Char> named_args_[NUM_NAMED_ARGS];
-
-  template <typename... U>
-  arg_data(const U&... init) : args_{T(named_args_, NUM_NAMED_ARGS), init...} {}
-  arg_data(const arg_data& other) = delete;
-  auto args() const -> const T* { return args_ + 1; }
-  auto named_args() -> named_arg_info<Char>* { return named_args_; }
-};
-
-template <typename T, typename Char, size_t NUM_ARGS>
-struct arg_data<T, Char, NUM_ARGS, 0> {
-  // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning.
-  T args_[NUM_ARGS != 0 ? NUM_ARGS : +1];
-
-  template <typename... U>
-  FMT_CONSTEXPR FMT_INLINE arg_data(const U&... init) : args_{init...} {}
-  FMT_CONSTEXPR FMT_INLINE auto args() const -> const T* { return args_; }
-  FMT_CONSTEXPR FMT_INLINE auto named_args() -> std::nullptr_t {
-    return nullptr;
-  }
-};
-
-template <typename Char>
-inline void init_named_args(named_arg_info<Char>*, int, int) {}
-
-template <typename T> struct is_named_arg : std::false_type {};
-template <typename T> struct is_statically_named_arg : std::false_type {};
-
-template <typename T, typename Char>
-struct is_named_arg<named_arg<Char, T>> : std::true_type {};
-
-template <typename Char, typename T, typename... Tail,
-          FMT_ENABLE_IF(!is_named_arg<T>::value)>
-void init_named_args(named_arg_info<Char>* named_args, int arg_count,
-                     int named_arg_count, const T&, const Tail&... args) {
-  init_named_args(named_args, arg_count + 1, named_arg_count, args...);
-}
-
-template <typename Char, typename T, typename... Tail,
-          FMT_ENABLE_IF(is_named_arg<T>::value)>
-void init_named_args(named_arg_info<Char>* named_args, int arg_count,
-                     int named_arg_count, const T& arg, const Tail&... args) {
-  named_args[named_arg_count++] = {arg.name, arg_count};
-  init_named_args(named_args, arg_count + 1, named_arg_count, args...);
-}
-
-template <typename... Args>
-FMT_CONSTEXPR FMT_INLINE void init_named_args(std::nullptr_t, int, int,
-                                              const Args&...) {}
-
-template <bool B = false> constexpr auto count() -> size_t { return B ? 1 : 0; }
-template <bool B1, bool B2, bool... Tail> constexpr auto count() -> size_t {
-  return (B1 ? 1 : 0) + count<B2, Tail...>();
-}
-
-template <typename... Args> constexpr auto count_named_args() -> size_t {
-  return count<is_named_arg<Args>::value...>();
-}
-
-template <typename... Args>
-constexpr auto count_statically_named_args() -> size_t {
-  return count<is_statically_named_arg<Args>::value...>();
-}
-
-struct unformattable {};
-struct unformattable_char : unformattable {};
-struct unformattable_pointer : unformattable {};
-
-template <typename Char> struct string_value {
-  const Char* data;
-  size_t size;
-};
-
-template <typename Char> struct named_arg_value {
-  const named_arg_info<Char>* data;
-  size_t size;
-};
-
-template <typename Context> struct custom_value {
-  using parse_context = typename Context::parse_context_type;
-  void* value;
-  void (*format)(void* arg, parse_context& parse_ctx, Context& ctx);
-};
-
-// A formatting argument value.
-template <typename Context> class value {
- public:
-  using char_type = typename Context::char_type;
-
-  union {
-    monostate no_value;
-    int int_value;
-    unsigned uint_value;
-    long long long_long_value;
-    unsigned long long ulong_long_value;
-    int128_opt int128_value;
-    uint128_opt uint128_value;
-    bool bool_value;
-    char_type char_value;
-    float float_value;
-    double double_value;
-    long double long_double_value;
-    const void* pointer;
-    string_value<char_type> string;
-    custom_value<Context> custom;
-    named_arg_value<char_type> named_args;
-  };
-
-  constexpr FMT_INLINE value() : no_value() {}
-  constexpr FMT_INLINE value(int val) : int_value(val) {}
-  constexpr FMT_INLINE value(unsigned val) : uint_value(val) {}
-  constexpr FMT_INLINE value(long long val) : long_long_value(val) {}
-  constexpr FMT_INLINE value(unsigned long long val) : ulong_long_value(val) {}
-  FMT_INLINE value(int128_opt val) : int128_value(val) {}
-  FMT_INLINE value(uint128_opt val) : uint128_value(val) {}
-  constexpr FMT_INLINE value(float val) : float_value(val) {}
-  constexpr FMT_INLINE value(double val) : double_value(val) {}
-  FMT_INLINE value(long double val) : long_double_value(val) {}
-  constexpr FMT_INLINE value(bool val) : bool_value(val) {}
-  constexpr FMT_INLINE value(char_type val) : char_value(val) {}
-  FMT_CONSTEXPR FMT_INLINE value(const char_type* val) {
-    string.data = val;
-    if (is_constant_evaluated()) string.size = {};
-  }
-  FMT_CONSTEXPR FMT_INLINE value(basic_string_view<char_type> val) {
-    string.data = val.data();
-    string.size = val.size();
-  }
-  FMT_INLINE value(const void* val) : pointer(val) {}
-  FMT_INLINE value(const named_arg_info<char_type>* args, size_t size)
-      : named_args{args, size} {}
-
-  template <typename T> FMT_CONSTEXPR20 FMT_INLINE value(T& val) {
-    using value_type = remove_const_t<T>;
-    // T may overload operator& e.g. std::vector<bool>::reference in libc++.
-#ifdef __cpp_if_constexpr
-    if constexpr (std::is_same<decltype(&val), T*>::value)
-      custom.value = const_cast<value_type*>(&val);
-#endif
-    if (!is_constant_evaluated())
-      custom.value = const_cast<char*>(&reinterpret_cast<const char&>(val));
-    // Get the formatter type through the context to allow different contexts
-    // have different extension points, e.g. `formatter<T>` for `format` and
-    // `printf_formatter<T>` for `printf`.
-    custom.format = format_custom_arg<
-        value_type, typename Context::template formatter_type<value_type>>;
-  }
-  value(unformattable);
-  value(unformattable_char);
-  value(unformattable_pointer);
-
- private:
-  // Formats an argument of a custom type, such as a user-defined class.
-  template <typename T, typename Formatter>
-  static void format_custom_arg(void* arg,
-                                typename Context::parse_context_type& parse_ctx,
-                                Context& ctx) {
-    auto f = Formatter();
-    parse_ctx.advance_to(f.parse(parse_ctx));
-    using qualified_type =
-        conditional_t<has_const_formatter<T, Context>(), const T, T>;
-    // Calling format through a mutable reference is deprecated.
-    ctx.advance_to(f.format(*static_cast<qualified_type*>(arg), ctx));
-  }
-};
-
-// To minimize the number of types we need to deal with, long is translated
-// either to int or to long long depending on its size.
-enum { long_short = sizeof(long) == sizeof(int) };
-using long_type = conditional_t<long_short, int, long long>;
-using ulong_type = conditional_t<long_short, unsigned, unsigned long long>;
-
-template <typename T> struct format_as_result {
-  template <typename U,
-            FMT_ENABLE_IF(std::is_enum<U>::value || std::is_class<U>::value)>
-  static auto map(U*) -> remove_cvref_t<decltype(format_as(std::declval<U>()))>;
-  static auto map(...) -> void;
-
-  using type = decltype(map(static_cast<T*>(nullptr)));
-};
-template <typename T> using format_as_t = typename format_as_result<T>::type;
-
-template <typename T>
-struct has_format_as
-    : bool_constant<!std::is_same<format_as_t<T>, void>::value> {};
-
-// Maps formatting arguments to core types.
-// arg_mapper reports errors by returning unformattable instead of using
-// static_assert because it's used in the is_formattable trait.
-template <typename Context> struct arg_mapper {
-  using char_type = typename Context::char_type;
-
-  FMT_CONSTEXPR FMT_INLINE auto map(signed char val) -> int { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(unsigned char val) -> unsigned {
-    return val;
-  }
-  FMT_CONSTEXPR FMT_INLINE auto map(short val) -> int { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(unsigned short val) -> unsigned {
-    return val;
-  }
-  FMT_CONSTEXPR FMT_INLINE auto map(int val) -> int { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(unsigned val) -> unsigned { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(long val) -> long_type { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(unsigned long val) -> ulong_type {
-    return val;
-  }
-  FMT_CONSTEXPR FMT_INLINE auto map(long long val) -> long long { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(unsigned long long val)
-      -> unsigned long long {
-    return val;
-  }
-  FMT_CONSTEXPR FMT_INLINE auto map(int128_opt val) -> int128_opt {
-    return val;
-  }
-  FMT_CONSTEXPR FMT_INLINE auto map(uint128_opt val) -> uint128_opt {
-    return val;
-  }
-  FMT_CONSTEXPR FMT_INLINE auto map(bool val) -> bool { return val; }
-
-  template <typename T, FMT_ENABLE_IF(std::is_same<T, char>::value ||
-                                      std::is_same<T, char_type>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(T val) -> char_type {
-    return val;
-  }
-  template <typename T, enable_if_t<(std::is_same<T, wchar_t>::value ||
-#ifdef __cpp_char8_t
-                                     std::is_same<T, char8_t>::value ||
-#endif
-                                     std::is_same<T, char16_t>::value ||
-                                     std::is_same<T, char32_t>::value) &&
-                                        !std::is_same<T, char_type>::value,
-                                    int> = 0>
-  FMT_CONSTEXPR FMT_INLINE auto map(T) -> unformattable_char {
-    return {};
-  }
-
-  FMT_CONSTEXPR FMT_INLINE auto map(float val) -> float { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(double val) -> double { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(long double val) -> long double {
-    return val;
-  }
-
-  FMT_CONSTEXPR FMT_INLINE auto map(char_type* val) -> const char_type* {
-    return val;
-  }
-  FMT_CONSTEXPR FMT_INLINE auto map(const char_type* val) -> const char_type* {
-    return val;
-  }
-  template <typename T,
-            FMT_ENABLE_IF(is_string<T>::value && !std::is_pointer<T>::value &&
-                          std::is_same<char_type, char_t<T>>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
-      -> basic_string_view<char_type> {
-    return to_string_view(val);
-  }
-  template <typename T,
-            FMT_ENABLE_IF(is_string<T>::value && !std::is_pointer<T>::value &&
-                          !std::is_same<char_type, char_t<T>>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(const T&) -> unformattable_char {
-    return {};
-  }
-
-  FMT_CONSTEXPR FMT_INLINE auto map(void* val) -> const void* { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(const void* val) -> const void* {
-    return val;
-  }
-  FMT_CONSTEXPR FMT_INLINE auto map(std::nullptr_t val) -> const void* {
-    return val;
-  }
-
-  // Use SFINAE instead of a const T* parameter to avoid a conflict with the
-  // array overload.
-  template <
-      typename T,
-      FMT_ENABLE_IF(
-          std::is_pointer<T>::value || std::is_member_pointer<T>::value ||
-          std::is_function<typename std::remove_pointer<T>::type>::value ||
-          (std::is_array<T>::value &&
-           !std::is_convertible<T, const char_type*>::value))>
-  FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer {
-    return {};
-  }
-
-  template <typename T, std::size_t N,
-            FMT_ENABLE_IF(!std::is_same<T, wchar_t>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(const T (&values)[N]) -> const T (&)[N] {
-    return values;
-  }
-
-  // Only map owning types because mapping views can be unsafe.
-  template <typename T, typename U = format_as_t<T>,
-            FMT_ENABLE_IF(std::is_arithmetic<U>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
-      -> decltype(FMT_DECLTYPE_THIS map(U())) {
-    return map(format_as(val));
-  }
-
-  template <typename T, typename U = remove_const_t<T>>
-  struct formattable : bool_constant<has_const_formatter<U, Context>() ||
-                                     (has_formatter<U, Context>::value &&
-                                      !std::is_const<T>::value)> {};
-
-  template <typename T, FMT_ENABLE_IF(formattable<T>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto do_map(T& val) -> T& {
-    return val;
-  }
-  template <typename T, FMT_ENABLE_IF(!formattable<T>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto do_map(T&) -> unformattable {
-    return {};
-  }
-
-  template <typename T, typename U = remove_const_t<T>,
-            FMT_ENABLE_IF((std::is_class<U>::value || std::is_enum<U>::value ||
-                           std::is_union<U>::value) &&
-                          !is_string<U>::value && !is_char<U>::value &&
-                          !is_named_arg<U>::value &&
-                          !std::is_arithmetic<format_as_t<U>>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(T& val)
-      -> decltype(FMT_DECLTYPE_THIS do_map(val)) {
-    return do_map(val);
-  }
-
-  template <typename T, FMT_ENABLE_IF(is_named_arg<T>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(const T& named_arg)
-      -> decltype(FMT_DECLTYPE_THIS map(named_arg.value)) {
-    return map(named_arg.value);
-  }
-
-  auto map(...) -> unformattable { return {}; }
-};
-
-// A type constant after applying arg_mapper<Context>.
-template <typename T, typename Context>
-using mapped_type_constant =
-    type_constant<decltype(arg_mapper<Context>().map(std::declval<const T&>())),
-                  typename Context::char_type>;
-
-enum { packed_arg_bits = 4 };
-// Maximum number of arguments with packed types.
-enum { max_packed_args = 62 / packed_arg_bits };
-enum : unsigned long long { is_unpacked_bit = 1ULL << 63 };
-enum : unsigned long long { has_named_args_bit = 1ULL << 62 };
-
-template <typename It, typename T, typename Enable = void>
-struct is_output_iterator : std::false_type {};
-
-template <> struct is_output_iterator<appender, char> : std::true_type {};
-
-template <typename It, typename T>
-struct is_output_iterator<
-    It, T, void_t<decltype(*std::declval<It&>()++ = std::declval<T>())>>
-    : std::true_type {};
-
-template <typename It> struct is_back_insert_iterator : std::false_type {};
-template <typename Container>
-struct is_back_insert_iterator<back_insert_iterator<Container>>
-    : std::true_type {};
-
-// A type-erased reference to an std::locale to avoid a heavy <locale> include.
-class locale_ref {
- private:
-  const void* locale_;  // A type-erased pointer to std::locale.
-
- public:
-  constexpr FMT_INLINE locale_ref() : locale_(nullptr) {}
-  template <typename Locale> explicit locale_ref(const Locale& loc);
-
-  explicit operator bool() const noexcept { return locale_ != nullptr; }
-
-  template <typename Locale> auto get() const -> Locale;
-};
-
-template <typename> constexpr auto encode_types() -> unsigned long long {
-  return 0;
-}
-
-template <typename Context, typename Arg, typename... Args>
-constexpr auto encode_types() -> unsigned long long {
-  return static_cast<unsigned>(mapped_type_constant<Arg, Context>::value) |
-         (encode_types<Context, Args...>() << packed_arg_bits);
-}
-
-#if defined(__cpp_if_constexpr)
-// This type is intentionally undefined, only used for errors
-template <typename T, typename Char> struct type_is_unformattable_for;
-#endif
-
-template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(PACKED)>
-FMT_CONSTEXPR FMT_INLINE auto make_arg(T& val) -> value<Context> {
-  using arg_type = remove_cvref_t<decltype(arg_mapper<Context>().map(val))>;
-
-  constexpr bool formattable_char =
-      !std::is_same<arg_type, unformattable_char>::value;
-  static_assert(formattable_char, "Mixing character types is disallowed.");
-
-  // Formatting of arbitrary pointers is disallowed. If you want to format a
-  // pointer cast it to `void*` or `const void*`. In particular, this forbids
-  // formatting of `[const] volatile char*` printed as bool by iostreams.
-  constexpr bool formattable_pointer =
-      !std::is_same<arg_type, unformattable_pointer>::value;
-  static_assert(formattable_pointer,
-                "Formatting of non-void pointers is disallowed.");
-
-  constexpr bool formattable = !std::is_same<arg_type, unformattable>::value;
-#if defined(__cpp_if_constexpr)
-  if constexpr (!formattable) {
-    type_is_unformattable_for<T, typename Context::char_type> _;
-  }
-#endif
-  static_assert(
-      formattable,
-      "Cannot format an argument. To make type T formattable provide a "
-      "formatter<T> specialization: https://fmt.dev/latest/api.html#udt");
-  return {arg_mapper<Context>().map(val)};
-}
-
-template <typename Context, typename T>
-FMT_CONSTEXPR auto make_arg(T& val) -> basic_format_arg<Context> {
-  auto arg = basic_format_arg<Context>();
-  arg.type_ = mapped_type_constant<T, Context>::value;
-  arg.value_ = make_arg<true, Context>(val);
-  return arg;
-}
-
-template <bool PACKED, typename Context, typename T, FMT_ENABLE_IF(!PACKED)>
-FMT_CONSTEXPR inline auto make_arg(T& val) -> basic_format_arg<Context> {
-  return make_arg<Context>(val);
-}
-}  // namespace detail
-FMT_BEGIN_EXPORT
-
-// A formatting argument. Context is a template parameter for the compiled API
-// where output can be unbuffered.
-template <typename Context> class basic_format_arg {
- private:
-  detail::value<Context> value_;
-  detail::type type_;
-
-  template <typename ContextType, typename T>
-  friend FMT_CONSTEXPR auto detail::make_arg(T& value)
-      -> basic_format_arg<ContextType>;
-
-  friend class basic_format_args<Context>;
-  friend class dynamic_format_arg_store<Context>;
-
-  using char_type = typename Context::char_type;
-
-  template <typename T, typename Char, size_t NUM_ARGS, size_t NUM_NAMED_ARGS>
-  friend struct detail::arg_data;
-
-  basic_format_arg(const detail::named_arg_info<char_type>* args, size_t size)
-      : value_(args, size) {}
-
- public:
-  class handle {
-   public:
-    explicit handle(detail::custom_value<Context> custom) : custom_(custom) {}
-
-    void format(typename Context::parse_context_type& parse_ctx,
-                Context& ctx) const {
-      custom_.format(custom_.value, parse_ctx, ctx);
-    }
-
-   private:
-    detail::custom_value<Context> custom_;
-  };
-
-  constexpr basic_format_arg() : type_(detail::type::none_type) {}
-
-  constexpr explicit operator bool() const noexcept {
-    return type_ != detail::type::none_type;
-  }
-
-  auto type() const -> detail::type { return type_; }
-
-  auto is_integral() const -> bool { return detail::is_integral_type(type_); }
-  auto is_arithmetic() const -> bool {
-    return detail::is_arithmetic_type(type_);
-  }
-
-  /**
-    \rst
-    Visits an argument dispatching to the appropriate visit method based on
-    the argument type. For example, if the argument type is ``double`` then
-    ``vis(value)`` will be called with the value of type ``double``.
-    \endrst
-  */
-  template <typename Visitor>
-  FMT_CONSTEXPR auto visit(Visitor&& vis) -> decltype(vis(0)) {
-    switch (type_) {
-    case detail::type::none_type:
-      break;
-    case detail::type::int_type:
-      return vis(value_.int_value);
-    case detail::type::uint_type:
-      return vis(value_.uint_value);
-    case detail::type::long_long_type:
-      return vis(value_.long_long_value);
-    case detail::type::ulong_long_type:
-      return vis(value_.ulong_long_value);
-    case detail::type::int128_type:
-      return vis(detail::convert_for_visit(value_.int128_value));
-    case detail::type::uint128_type:
-      return vis(detail::convert_for_visit(value_.uint128_value));
-    case detail::type::bool_type:
-      return vis(value_.bool_value);
-    case detail::type::char_type:
-      return vis(value_.char_value);
-    case detail::type::float_type:
-      return vis(value_.float_value);
-    case detail::type::double_type:
-      return vis(value_.double_value);
-    case detail::type::long_double_type:
-      return vis(value_.long_double_value);
-    case detail::type::cstring_type:
-      return vis(value_.string.data);
-    case detail::type::string_type:
-      using sv = basic_string_view<typename Context::char_type>;
-      return vis(sv(value_.string.data, value_.string.size));
-    case detail::type::pointer_type:
-      return vis(value_.pointer);
-    case detail::type::custom_type:
-      return vis(typename basic_format_arg<Context>::handle(value_.custom));
-    }
-    return vis(monostate());
-  }
-
-  FMT_INLINE auto format_custom(const char_type* parse_begin,
-                                typename Context::parse_context_type& parse_ctx,
-                                Context& ctx) -> bool {
-    if (type_ != detail::type::custom_type) return false;
-    parse_ctx.advance_to(parse_begin);
-    value_.custom.format(value_.custom.value, parse_ctx, ctx);
-    return true;
-  }
-};
-
-template <typename Visitor, typename Context>
-FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto visit_format_arg(
-    Visitor&& vis, const basic_format_arg<Context>& arg) -> decltype(vis(0)) {
-  return arg.visit(std::forward<Visitor>(vis));
-}
-
-// Formatting context.
-template <typename OutputIt, typename Char> class basic_format_context {
- private:
-  OutputIt out_;
-  basic_format_args<basic_format_context> args_;
-  detail::locale_ref loc_;
-
- public:
-  using iterator = OutputIt;
-  using format_arg = basic_format_arg<basic_format_context>;
-  using format_args = basic_format_args<basic_format_context>;
-  using parse_context_type = basic_format_parse_context<Char>;
-  template <typename T> using formatter_type = formatter<T, Char>;
-
-  /** The character type for the output. */
-  using char_type = Char;
-
-  basic_format_context(basic_format_context&&) = default;
-  basic_format_context(const basic_format_context&) = delete;
-  void operator=(const basic_format_context&) = delete;
-  /**
-    Constructs a ``basic_format_context`` object. References to the arguments
-    are stored in the object so make sure they have appropriate lifetimes.
-   */
-  constexpr basic_format_context(OutputIt out, format_args ctx_args,
-                                 detail::locale_ref loc = {})
-      : out_(out), args_(ctx_args), loc_(loc) {}
-
-  constexpr auto arg(int id) const -> format_arg { return args_.get(id); }
-  FMT_CONSTEXPR auto arg(basic_string_view<Char> name) -> format_arg {
-    return args_.get(name);
-  }
-  FMT_CONSTEXPR auto arg_id(basic_string_view<Char> name) -> int {
-    return args_.get_id(name);
-  }
-  auto args() const -> const format_args& { return args_; }
-
-  // This function is intentionally not constexpr to give a compile-time error.
-  void on_error(const char* message) { throw_format_error(message); }
-
-  // Returns an iterator to the beginning of the output range.
-  FMT_CONSTEXPR auto out() -> iterator { return out_; }
-
-  // Advances the begin iterator to ``it``.
-  void advance_to(iterator it) {
-    if (!detail::is_back_insert_iterator<iterator>()) out_ = it;
-  }
-
-  FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; }
-};
-
-template <typename Char>
-using buffer_context =
-    basic_format_context<detail::buffer_appender<Char>, Char>;
-using format_context = buffer_context<char>;
-
-template <typename T, typename Char = char>
-using is_formattable = bool_constant<!std::is_base_of<
-    detail::unformattable, decltype(detail::arg_mapper<buffer_context<Char>>()
-                                        .map(std::declval<T&>()))>::value>;
-
-/**
-  \rst
-  An array of references to arguments. It can be implicitly converted into
-  `~fmt::basic_format_args` for passing into type-erased formatting functions
-  such as `~fmt::vformat`.
-  \endrst
- */
-template <typename Context, typename... Args>
-class format_arg_store
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-    // Workaround a GCC template argument substitution bug.
-    : public basic_format_args<Context>
-#endif
-{
- private:
-  static const size_t num_args = sizeof...(Args);
-  static constexpr size_t num_named_args = detail::count_named_args<Args...>();
-  static const bool is_packed = num_args <= detail::max_packed_args;
-
-  using value_type = conditional_t<is_packed, detail::value<Context>,
-                                   basic_format_arg<Context>>;
-
-  detail::arg_data<value_type, typename Context::char_type, num_args,
-                   num_named_args>
-      data_;
-
-  friend class basic_format_args<Context>;
-
-  static constexpr unsigned long long desc =
-      (is_packed ? detail::encode_types<Context, Args...>()
-                 : detail::is_unpacked_bit | num_args) |
-      (num_named_args != 0
-           ? static_cast<unsigned long long>(detail::has_named_args_bit)
-           : 0);
-
- public:
-  template <typename... T>
-  FMT_CONSTEXPR FMT_INLINE format_arg_store(T&... args)
-      :
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-        basic_format_args<Context>(*this),
-#endif
-        data_{detail::make_arg<is_packed, Context>(args)...} {
-    if (detail::const_check(num_named_args != 0))
-      detail::init_named_args(data_.named_args(), 0, 0, args...);
-  }
-};
-
-/**
-  \rst
-  Constructs a `~fmt::format_arg_store` object that contains references to
-  arguments and can be implicitly converted to `~fmt::format_args`. `Context`
-  can be omitted in which case it defaults to `~fmt::format_context`.
-  See `~fmt::arg` for lifetime considerations.
-  \endrst
- */
-// Arguments are taken by lvalue references to avoid some lifetime issues.
-template <typename Context = format_context, typename... T>
-constexpr auto make_format_args(T&... args)
-    -> format_arg_store<Context, remove_const_t<T>...> {
-  return {args...};
-}
-
-/**
-  \rst
-  Returns a named argument to be used in a formatting function.
-  It should only be used in a call to a formatting function or
-  `dynamic_format_arg_store::push_back`.
-
-  **Example**::
-
-    fmt::print("Elapsed time: {s:.2f} seconds", fmt::arg("s", 1.23));
-  \endrst
- */
-template <typename Char, typename T>
-inline auto arg(const Char* name, const T& arg) -> detail::named_arg<Char, T> {
-  static_assert(!detail::is_named_arg<T>(), "nested named arguments");
-  return {name, arg};
-}
-FMT_END_EXPORT
-
-/**
-  \rst
-  A view of a collection of formatting arguments. To avoid lifetime issues it
-  should only be used as a parameter type in type-erased functions such as
-  ``vformat``::
-
-    void vlog(string_view format_str, format_args args);  // OK
-    format_args args = make_format_args();  // Error: dangling reference
-  \endrst
- */
-template <typename Context> class basic_format_args {
- public:
-  using size_type = int;
-  using format_arg = basic_format_arg<Context>;
-
- private:
-  // A descriptor that contains information about formatting arguments.
-  // If the number of arguments is less or equal to max_packed_args then
-  // argument types are passed in the descriptor. This reduces binary code size
-  // per formatting function call.
-  unsigned long long desc_;
-  union {
-    // If is_packed() returns true then argument values are stored in values_;
-    // otherwise they are stored in args_. This is done to improve cache
-    // locality and reduce compiled code size since storing larger objects
-    // may require more code (at least on x86-64) even if the same amount of
-    // data is actually copied to stack. It saves ~10% on the bloat test.
-    const detail::value<Context>* values_;
-    const format_arg* args_;
-  };
-
-  constexpr auto is_packed() const -> bool {
-    return (desc_ & detail::is_unpacked_bit) == 0;
-  }
-  auto has_named_args() const -> bool {
-    return (desc_ & detail::has_named_args_bit) != 0;
-  }
-
-  FMT_CONSTEXPR auto type(int index) const -> detail::type {
-    int shift = index * detail::packed_arg_bits;
-    unsigned int mask = (1 << detail::packed_arg_bits) - 1;
-    return static_cast<detail::type>((desc_ >> shift) & mask);
-  }
-
-  constexpr FMT_INLINE basic_format_args(unsigned long long desc,
-                                         const detail::value<Context>* values)
-      : desc_(desc), values_(values) {}
-  constexpr basic_format_args(unsigned long long desc, const format_arg* args)
-      : desc_(desc), args_(args) {}
-
- public:
-  constexpr basic_format_args() : desc_(0), args_(nullptr) {}
-
-  /**
-   \rst
-   Constructs a `basic_format_args` object from `~fmt::format_arg_store`.
-   \endrst
-   */
-  template <typename... Args>
-  constexpr FMT_INLINE basic_format_args(
-      const format_arg_store<Context, Args...>& store)
-      : basic_format_args(format_arg_store<Context, Args...>::desc,
-                          store.data_.args()) {}
-
-  /**
-   \rst
-   Constructs a `basic_format_args` object from
-   `~fmt::dynamic_format_arg_store`.
-   \endrst
-   */
-  constexpr FMT_INLINE basic_format_args(
-      const dynamic_format_arg_store<Context>& store)
-      : basic_format_args(store.get_types(), store.data()) {}
-
-  /**
-   \rst
-   Constructs a `basic_format_args` object from a dynamic set of arguments.
-   \endrst
-   */
-  constexpr basic_format_args(const format_arg* args, int count)
-      : basic_format_args(detail::is_unpacked_bit | detail::to_unsigned(count),
-                          args) {}
-
-  /** Returns the argument with the specified id. */
-  FMT_CONSTEXPR auto get(int id) const -> format_arg {
-    format_arg arg;
-    if (!is_packed()) {
-      if (id < max_size()) arg = args_[id];
-      return arg;
-    }
-    if (id >= detail::max_packed_args) return arg;
-    arg.type_ = type(id);
-    if (arg.type_ == detail::type::none_type) return arg;
-    arg.value_ = values_[id];
-    return arg;
-  }
-
-  template <typename Char>
-  auto get(basic_string_view<Char> name) const -> format_arg {
-    int id = get_id(name);
-    return id >= 0 ? get(id) : format_arg();
-  }
-
-  template <typename Char>
-  auto get_id(basic_string_view<Char> name) const -> int {
-    if (!has_named_args()) return -1;
-    const auto& named_args =
-        (is_packed() ? values_[-1] : args_[-1].value_).named_args;
-    for (size_t i = 0; i < named_args.size; ++i) {
-      if (named_args.data[i].name == name) return named_args.data[i].id;
-    }
-    return -1;
-  }
-
-  auto max_size() const -> int {
-    unsigned long long max_packed = detail::max_packed_args;
-    return static_cast<int>(is_packed() ? max_packed
-                                        : desc_ & ~detail::is_unpacked_bit);
-  }
-};
-
-/** An alias to ``basic_format_args<format_context>``. */
-// A separate type would result in shorter symbols but break ABI compatibility
-// between clang and gcc on ARM (#1919).
-FMT_EXPORT using format_args = basic_format_args<format_context>;
-
-// We cannot use enum classes as bit fields because of a gcc bug, so we put them
-// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414).
-// Additionally, if an underlying type is specified, older gcc incorrectly warns
-// that the type is too small. Both bugs are fixed in gcc 9.3.
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903
-#  define FMT_ENUM_UNDERLYING_TYPE(type)
-#else
-#  define FMT_ENUM_UNDERLYING_TYPE(type) : type
-#endif
-namespace align {
-enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center,
-                                                  numeric};
-}
-using align_t = align::type;
-namespace sign {
-enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space};
-}
-using sign_t = sign::type;
-
-namespace detail {
-
-// Workaround an array initialization issue in gcc 4.8.
-template <typename Char> struct fill_t {
- private:
-  enum { max_size = 4 };
-  Char data_[max_size] = {Char(' '), Char(0), Char(0), Char(0)};
-  unsigned char size_ = 1;
-
- public:
-  FMT_CONSTEXPR void operator=(basic_string_view<Char> s) {
-    auto size = s.size();
-    FMT_ASSERT(size <= max_size, "invalid fill");
-    for (size_t i = 0; i < size; ++i) data_[i] = s[i];
-    size_ = static_cast<unsigned char>(size);
-  }
-
-  constexpr auto size() const -> size_t { return size_; }
-  constexpr auto data() const -> const Char* { return data_; }
-
-  FMT_CONSTEXPR auto operator[](size_t index) -> Char& { return data_[index]; }
-  FMT_CONSTEXPR auto operator[](size_t index) const -> const Char& {
-    return data_[index];
-  }
-};
-}  // namespace detail
-
-enum class presentation_type : unsigned char {
-  none,
-  dec,             // 'd'
-  oct,             // 'o'
-  hex_lower,       // 'x'
-  hex_upper,       // 'X'
-  bin_lower,       // 'b'
-  bin_upper,       // 'B'
-  hexfloat_lower,  // 'a'
-  hexfloat_upper,  // 'A'
-  exp_lower,       // 'e'
-  exp_upper,       // 'E'
-  fixed_lower,     // 'f'
-  fixed_upper,     // 'F'
-  general_lower,   // 'g'
-  general_upper,   // 'G'
-  chr,             // 'c'
-  string,          // 's'
-  pointer,         // 'p'
-  debug            // '?'
-};
-
-// Format specifiers for built-in and string types.
-template <typename Char = char> struct format_specs {
-  int width;
-  int precision;
-  presentation_type type;
-  align_t align : 4;
-  sign_t sign : 3;
-  bool alt : 1;  // Alternate form ('#').
-  bool localized : 1;
-  detail::fill_t<Char> fill;
-
-  constexpr format_specs()
-      : width(0),
-        precision(-1),
-        type(presentation_type::none),
-        align(align::none),
-        sign(sign::none),
-        alt(false),
-        localized(false) {}
-};
-
-namespace detail {
-
-enum class arg_id_kind { none, index, name };
-
-// An argument reference.
-template <typename Char> struct arg_ref {
-  FMT_CONSTEXPR arg_ref() : kind(arg_id_kind::none), val() {}
-
-  FMT_CONSTEXPR explicit arg_ref(int index)
-      : kind(arg_id_kind::index), val(index) {}
-  FMT_CONSTEXPR explicit arg_ref(basic_string_view<Char> name)
-      : kind(arg_id_kind::name), val(name) {}
-
-  FMT_CONSTEXPR auto operator=(int idx) -> arg_ref& {
-    kind = arg_id_kind::index;
-    val.index = idx;
-    return *this;
-  }
-
-  arg_id_kind kind;
-  union value {
-    FMT_CONSTEXPR value(int idx = 0) : index(idx) {}
-    FMT_CONSTEXPR value(basic_string_view<Char> n) : name(n) {}
-
-    int index;
-    basic_string_view<Char> name;
-  } val;
-};
-
-// Format specifiers with width and precision resolved at formatting rather
-// than parsing time to allow reusing the same parsed specifiers with
-// different sets of arguments (precompilation of format strings).
-template <typename Char = char>
-struct dynamic_format_specs : format_specs<Char> {
-  arg_ref<Char> width_ref;
-  arg_ref<Char> precision_ref;
-};
-
-// Converts a character to ASCII. Returns '\0' on conversion failure.
-template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value ||
-                                       std::is_enum<Char>::value)>
-constexpr auto to_ascii(Char c) -> char {
-  return c <= 0xff ? static_cast<char>(c) : '\0';
-}
-
-// Returns the number of code units in a code point or 1 on error.
-template <typename Char>
-FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int {
-  if (const_check(sizeof(Char) != 1)) return 1;
-  auto c = static_cast<unsigned char>(*begin);
-  return static_cast<int>((0x3a55000000000000ull >> (2 * (c >> 3))) & 0x3) + 1;
-}
-
-// Return the result via the out param to workaround gcc bug 77539.
-template <bool IS_CONSTEXPR, typename T, typename Ptr = const T*>
-FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool {
-  for (out = first; out != last; ++out) {
-    if (*out == value) return true;
-  }
-  return false;
-}
-
-template <>
-inline auto find<false, char>(const char* first, const char* last, char value,
-                              const char*& out) -> bool {
-  out = static_cast<const char*>(
-      std::memchr(first, value, to_unsigned(last - first)));
-  return out != nullptr;
-}
-
-// Parses the range [begin, end) as an unsigned integer. This function assumes
-// that the range is non-empty and the first character is a digit.
-template <typename Char>
-FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end,
-                                         int error_value) noexcept -> int {
-  FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', "");
-  unsigned value = 0, prev = 0;
-  auto p = begin;
-  do {
-    prev = value;
-    value = value * 10 + unsigned(*p - '0');
-    ++p;
-  } while (p != end && '0' <= *p && *p <= '9');
-  auto num_digits = p - begin;
-  begin = p;
-  int digits10 = static_cast<int>(sizeof(int) * CHAR_BIT * 3 / 10);
-  if (num_digits <= digits10) return static_cast<int>(value);
-  // Check for overflow.
-  unsigned max = INT_MAX;
-  return num_digits == digits10 + 1 &&
-                 prev * 10ull + unsigned(p[-1] - '0') <= max
-             ? static_cast<int>(value)
-             : error_value;
-}
-
-FMT_CONSTEXPR inline auto parse_align(char c) -> align_t {
-  switch (c) {
-  case '<':
-    return align::left;
-  case '>':
-    return align::right;
-  case '^':
-    return align::center;
-  }
-  return align::none;
-}
-
-template <typename Char> constexpr auto is_name_start(Char c) -> bool {
-  return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_';
-}
-
-template <typename Char, typename Handler>
-FMT_CONSTEXPR auto do_parse_arg_id(const Char* begin, const Char* end,
-                                   Handler&& handler) -> const Char* {
-  Char c = *begin;
-  if (c >= '0' && c <= '9') {
-    int index = 0;
-    if (c != '0')
-      index = parse_nonnegative_int(begin, end, INT_MAX);
-    else
-      ++begin;
-    if (begin == end || (*begin != '}' && *begin != ':'))
-      throw_format_error("invalid format string");
-    else
-      handler.on_index(index);
-    return begin;
-  }
-  if (!is_name_start(c)) {
-    throw_format_error("invalid format string");
-    return begin;
-  }
-  auto it = begin;
-  do {
-    ++it;
-  } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9')));
-  handler.on_name({begin, to_unsigned(it - begin)});
-  return it;
-}
-
-template <typename Char, typename Handler>
-FMT_CONSTEXPR FMT_INLINE auto parse_arg_id(const Char* begin, const Char* end,
-                                           Handler&& handler) -> const Char* {
-  FMT_ASSERT(begin != end, "");
-  Char c = *begin;
-  if (c != '}' && c != ':') return do_parse_arg_id(begin, end, handler);
-  handler.on_auto();
-  return begin;
-}
-
-template <typename Char> struct dynamic_spec_id_handler {
-  basic_format_parse_context<Char>& ctx;
-  arg_ref<Char>& ref;
-
-  FMT_CONSTEXPR void on_auto() {
-    int id = ctx.next_arg_id();
-    ref = arg_ref<Char>(id);
-    ctx.check_dynamic_spec(id);
-  }
-  FMT_CONSTEXPR void on_index(int id) {
-    ref = arg_ref<Char>(id);
-    ctx.check_arg_id(id);
-    ctx.check_dynamic_spec(id);
-  }
-  FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
-    ref = arg_ref<Char>(id);
-    ctx.check_arg_id(id);
-  }
-};
-
-// Parses [integer | "{" [arg_id] "}"].
-template <typename Char>
-FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end,
-                                      int& value, arg_ref<Char>& ref,
-                                      basic_format_parse_context<Char>& ctx)
-    -> const Char* {
-  FMT_ASSERT(begin != end, "");
-  if ('0' <= *begin && *begin <= '9') {
-    int val = parse_nonnegative_int(begin, end, -1);
-    if (val != -1)
-      value = val;
-    else
-      throw_format_error("number is too big");
-  } else if (*begin == '{') {
-    ++begin;
-    auto handler = dynamic_spec_id_handler<Char>{ctx, ref};
-    if (begin != end) begin = parse_arg_id(begin, end, handler);
-    if (begin != end && *begin == '}') return ++begin;
-    throw_format_error("invalid format string");
-  }
-  return begin;
-}
-
-template <typename Char>
-FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end,
-                                   int& value, arg_ref<Char>& ref,
-                                   basic_format_parse_context<Char>& ctx)
-    -> const Char* {
-  ++begin;
-  if (begin == end || *begin == '}') {
-    throw_format_error("invalid precision");
-    return begin;
-  }
-  return parse_dynamic_spec(begin, end, value, ref, ctx);
-}
-
-enum class state { start, align, sign, hash, zero, width, precision, locale };
-
-// Parses standard format specifiers.
-template <typename Char>
-FMT_CONSTEXPR FMT_INLINE auto parse_format_specs(
-    const Char* begin, const Char* end, dynamic_format_specs<Char>& specs,
-    basic_format_parse_context<Char>& ctx, type arg_type) -> const Char* {
-  auto c = '\0';
-  if (end - begin > 1) {
-    auto next = to_ascii(begin[1]);
-    c = parse_align(next) == align::none ? to_ascii(*begin) : '\0';
-  } else {
-    if (begin == end) return begin;
-    c = to_ascii(*begin);
-  }
-
-  struct {
-    state current_state = state::start;
-    FMT_CONSTEXPR void operator()(state s, bool valid = true) {
-      if (current_state >= s || !valid)
-        throw_format_error("invalid format specifier");
-      current_state = s;
-    }
-  } enter_state;
-
-  using pres = presentation_type;
-  constexpr auto integral_set = sint_set | uint_set | bool_set | char_set;
-  struct {
-    const Char*& begin;
-    dynamic_format_specs<Char>& specs;
-    type arg_type;
-
-    FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* {
-      if (!in(arg_type, set)) {
-        if (arg_type == type::none_type) return begin;
-        throw_format_error("invalid format specifier");
-      }
-      specs.type = pres_type;
-      return begin + 1;
-    }
-  } parse_presentation_type{begin, specs, arg_type};
-
-  for (;;) {
-    switch (c) {
-    case '<':
-    case '>':
-    case '^':
-      enter_state(state::align);
-      specs.align = parse_align(c);
-      ++begin;
-      break;
-    case '+':
-    case '-':
-    case ' ':
-      if (arg_type == type::none_type) return begin;
-      enter_state(state::sign, in(arg_type, sint_set | float_set));
-      switch (c) {
-      case '+':
-        specs.sign = sign::plus;
-        break;
-      case '-':
-        specs.sign = sign::minus;
-        break;
-      case ' ':
-        specs.sign = sign::space;
-        break;
-      }
-      ++begin;
-      break;
-    case '#':
-      if (arg_type == type::none_type) return begin;
-      enter_state(state::hash, is_arithmetic_type(arg_type));
-      specs.alt = true;
-      ++begin;
-      break;
-    case '0':
-      enter_state(state::zero);
-      if (!is_arithmetic_type(arg_type)) {
-        if (arg_type == type::none_type) return begin;
-        throw_format_error("format specifier requires numeric argument");
-      }
-      if (specs.align == align::none) {
-        // Ignore 0 if align is specified for compatibility with std::format.
-        specs.align = align::numeric;
-        specs.fill[0] = Char('0');
-      }
-      ++begin;
-      break;
-    case '1':
-    case '2':
-    case '3':
-    case '4':
-    case '5':
-    case '6':
-    case '7':
-    case '8':
-    case '9':
-    case '{':
-      enter_state(state::width);
-      begin = parse_dynamic_spec(begin, end, specs.width, specs.width_ref, ctx);
-      break;
-    case '.':
-      if (arg_type == type::none_type) return begin;
-      enter_state(state::precision,
-                  in(arg_type, float_set | string_set | cstring_set));
-      begin = parse_precision(begin, end, specs.precision, specs.precision_ref,
-                              ctx);
-      break;
-    case 'L':
-      if (arg_type == type::none_type) return begin;
-      enter_state(state::locale, is_arithmetic_type(arg_type));
-      specs.localized = true;
-      ++begin;
-      break;
-    case 'd':
-      return parse_presentation_type(pres::dec, integral_set);
-    case 'o':
-      return parse_presentation_type(pres::oct, integral_set);
-    case 'x':
-      return parse_presentation_type(pres::hex_lower, integral_set);
-    case 'X':
-      return parse_presentation_type(pres::hex_upper, integral_set);
-    case 'b':
-      return parse_presentation_type(pres::bin_lower, integral_set);
-    case 'B':
-      return parse_presentation_type(pres::bin_upper, integral_set);
-    case 'a':
-      return parse_presentation_type(pres::hexfloat_lower, float_set);
-    case 'A':
-      return parse_presentation_type(pres::hexfloat_upper, float_set);
-    case 'e':
-      return parse_presentation_type(pres::exp_lower, float_set);
-    case 'E':
-      return parse_presentation_type(pres::exp_upper, float_set);
-    case 'f':
-      return parse_presentation_type(pres::fixed_lower, float_set);
-    case 'F':
-      return parse_presentation_type(pres::fixed_upper, float_set);
-    case 'g':
-      return parse_presentation_type(pres::general_lower, float_set);
-    case 'G':
-      return parse_presentation_type(pres::general_upper, float_set);
-    case 'c':
-      if (arg_type == type::bool_type)
-        throw_format_error("invalid format specifier");
-      return parse_presentation_type(pres::chr, integral_set);
-    case 's':
-      return parse_presentation_type(pres::string,
-                                     bool_set | string_set | cstring_set);
-    case 'p':
-      return parse_presentation_type(pres::pointer, pointer_set | cstring_set);
-    case '?':
-      return parse_presentation_type(pres::debug,
-                                     char_set | string_set | cstring_set);
-    case '}':
-      return begin;
-    default: {
-      if (*begin == '}') return begin;
-      // Parse fill and alignment.
-      auto fill_end = begin + code_point_length(begin);
-      if (end - fill_end <= 0) {
-        throw_format_error("invalid format specifier");
-        return begin;
-      }
-      if (*begin == '{') {
-        throw_format_error("invalid fill character '{'");
-        return begin;
-      }
-      auto align = parse_align(to_ascii(*fill_end));
-      enter_state(state::align, align != align::none);
-      specs.fill = {begin, to_unsigned(fill_end - begin)};
-      specs.align = align;
-      begin = fill_end + 1;
-    }
-    }
-    if (begin == end) return begin;
-    c = to_ascii(*begin);
-  }
-}
-
-template <typename Char, typename Handler>
-FMT_CONSTEXPR auto parse_replacement_field(const Char* begin, const Char* end,
-                                           Handler&& handler) -> const Char* {
-  struct id_adapter {
-    Handler& handler;
-    int arg_id;
-
-    FMT_CONSTEXPR void on_auto() { arg_id = handler.on_arg_id(); }
-    FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); }
-    FMT_CONSTEXPR void on_name(basic_string_view<Char> id) {
-      arg_id = handler.on_arg_id(id);
-    }
-  };
-
-  ++begin;
-  if (begin == end) return handler.on_error("invalid format string"), end;
-  if (*begin == '}') {
-    handler.on_replacement_field(handler.on_arg_id(), begin);
-  } else if (*begin == '{') {
-    handler.on_text(begin, begin + 1);
-  } else {
-    auto adapter = id_adapter{handler, 0};
-    begin = parse_arg_id(begin, end, adapter);
-    Char c = begin != end ? *begin : Char();
-    if (c == '}') {
-      handler.on_replacement_field(adapter.arg_id, begin);
-    } else if (c == ':') {
-      begin = handler.on_format_specs(adapter.arg_id, begin + 1, end);
-      if (begin == end || *begin != '}')
-        return handler.on_error("unknown format specifier"), end;
-    } else {
-      return handler.on_error("missing '}' in format string"), end;
-    }
-  }
-  return begin + 1;
-}
-
-template <bool IS_CONSTEXPR, typename Char, typename Handler>
-FMT_CONSTEXPR FMT_INLINE void parse_format_string(
-    basic_string_view<Char> format_str, Handler&& handler) {
-  auto begin = format_str.data();
-  auto end = begin + format_str.size();
-  if (end - begin < 32) {
-    // Use a simple loop instead of memchr for small strings.
-    const Char* p = begin;
-    while (p != end) {
-      auto c = *p++;
-      if (c == '{') {
-        handler.on_text(begin, p - 1);
-        begin = p = parse_replacement_field(p - 1, end, handler);
-      } else if (c == '}') {
-        if (p == end || *p != '}')
-          return handler.on_error("unmatched '}' in format string");
-        handler.on_text(begin, p);
-        begin = ++p;
-      }
-    }
-    handler.on_text(begin, end);
-    return;
-  }
-  struct writer {
-    FMT_CONSTEXPR void operator()(const Char* from, const Char* to) {
-      if (from == to) return;
-      for (;;) {
-        const Char* p = nullptr;
-        if (!find<IS_CONSTEXPR>(from, to, Char('}'), p))
-          return handler_.on_text(from, to);
-        ++p;
-        if (p == to || *p != '}')
-          return handler_.on_error("unmatched '}' in format string");
-        handler_.on_text(from, p);
-        from = p + 1;
-      }
-    }
-    Handler& handler_;
-  } write = {handler};
-  while (begin != end) {
-    // Doing two passes with memchr (one for '{' and another for '}') is up to
-    // 2.5x faster than the naive one-pass implementation on big format strings.
-    const Char* p = begin;
-    if (*begin != '{' && !find<IS_CONSTEXPR>(begin + 1, end, Char('{'), p))
-      return write(begin, end);
-    write(begin, p);
-    begin = parse_replacement_field(p, end, handler);
-  }
-}
-
-template <typename T, bool = is_named_arg<T>::value> struct strip_named_arg {
-  using type = T;
-};
-template <typename T> struct strip_named_arg<T, true> {
-  using type = remove_cvref_t<decltype(T::value)>;
-};
-
-template <typename T, typename ParseContext>
-FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx)
-    -> decltype(ctx.begin()) {
-  using char_type = typename ParseContext::char_type;
-  using context = buffer_context<char_type>;
-  using mapped_type = conditional_t<
-      mapped_type_constant<T, context>::value != type::custom_type,
-      decltype(arg_mapper<context>().map(std::declval<const T&>())),
-      typename strip_named_arg<T>::type>;
-// LAMMPS customization. Fails to compile with (some) Intel compilers
-#if defined(__cpp_if_constexpr) && 1
-  if constexpr (std::is_default_constructible<
-                    formatter<mapped_type, char_type>>::value) {
-    return formatter<mapped_type, char_type>().parse(ctx);
-  } else {
-    type_is_unformattable_for<T, char_type> _;
-    return ctx.begin();
-  }
-#else
-  return formatter<mapped_type, char_type>().parse(ctx);
-#endif
-}
-
-// Checks char specs and returns true iff the presentation type is char-like.
-template <typename Char>
-FMT_CONSTEXPR auto check_char_specs(const format_specs<Char>& specs) -> bool {
-  if (specs.type != presentation_type::none &&
-      specs.type != presentation_type::chr &&
-      specs.type != presentation_type::debug) {
-    return false;
-  }
-  if (specs.align == align::numeric || specs.sign != sign::none || specs.alt)
-    throw_format_error("invalid format specifier for char");
-  return true;
-}
-
-#if FMT_USE_NONTYPE_TEMPLATE_ARGS
-template <int N, typename T, typename... Args, typename Char>
-constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
-  if constexpr (is_statically_named_arg<T>()) {
-    if (name == T::name) return N;
-  }
-  if constexpr (sizeof...(Args) > 0)
-    return get_arg_index_by_name<N + 1, Args...>(name);
-  (void)name;  // Workaround an MSVC bug about "unused" parameter.
-  return -1;
-}
-#endif
-
-template <typename... Args, typename Char>
-FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_ARGS
-  if constexpr (sizeof...(Args) > 0)
-    return get_arg_index_by_name<0, Args...>(name);
-#endif
-  (void)name;
-  return -1;
-}
-
-template <typename Char, typename... Args> class format_string_checker {
- private:
-  using parse_context_type = compile_parse_context<Char>;
-  static constexpr int num_args = sizeof...(Args);
-
-  // Format specifier parsing function.
-  // In the future basic_format_parse_context will replace compile_parse_context
-  // here and will use is_constant_evaluated and downcasting to access the data
-  // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1.
-  using parse_func = const Char* (*)(parse_context_type&);
-
-  type types_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
-  parse_context_type context_;
-  parse_func parse_funcs_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
-
- public:
-  explicit FMT_CONSTEXPR format_string_checker(basic_string_view<Char> fmt)
-      : types_{mapped_type_constant<Args, buffer_context<Char>>::value...},
-        context_(fmt, num_args, types_),
-        parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
-
-  FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
-
-  FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); }
-  FMT_CONSTEXPR auto on_arg_id(int id) -> int {
-    return context_.check_arg_id(id), id;
-  }
-  FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_ARGS
-    auto index = get_arg_index_by_name<Args...>(id);
-    if (index < 0) on_error("named argument is not found");
-    return index;
-#else
-    (void)id;
-    on_error("compile-time checks for named arguments require C++20 support");
-    return 0;
-#endif
-  }
-
-  FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) {
-    on_format_specs(id, begin, begin);  // Call parse() on empty specs.
-  }
-
-  FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char*)
-      -> const Char* {
-    context_.advance_to(begin);
-    // id >= 0 check is a workaround for gcc 10 bug (#2065).
-    return id >= 0 && id < num_args ? parse_funcs_[id](context_) : begin;
-  }
-
-  FMT_CONSTEXPR void on_error(const char* message) {
-    throw_format_error(message);
-  }
-};
-
-// Reports a compile-time error if S is not a valid format string.
-template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
-FMT_INLINE void check_format_string(const S&) {
-#ifdef FMT_ENFORCE_COMPILE_STRING
-  static_assert(is_compile_string<S>::value,
-                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
-                "FMT_STRING.");
-#endif
-}
-template <typename... Args, typename S,
-          FMT_ENABLE_IF(is_compile_string<S>::value)>
-void check_format_string(S format_str) {
-  using char_t = typename S::char_type;
-  FMT_CONSTEXPR auto s = basic_string_view<char_t>(format_str);
-  using checker = format_string_checker<char_t, remove_cvref_t<Args>...>;
-  FMT_CONSTEXPR bool error = (parse_format_string<true>(s, checker(s)), true);
-  ignore_unused(error);
-}
-
-template <typename Char = char> struct vformat_args {
-  using type = basic_format_args<
-      basic_format_context<back_insert_iterator<buffer<Char>>, Char>>;
-};
-template <> struct vformat_args<char> {
-  using type = format_args;
-};
-
-// Use vformat_args and avoid type_identity to keep symbols short.
-template <typename Char>
-void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
-                typename vformat_args<Char>::type args, locale_ref loc = {});
-
-FMT_API void vprint_mojibake(std::FILE*, string_view, format_args);
-#ifndef _WIN32
-inline void vprint_mojibake(std::FILE*, string_view, format_args) {}
-#endif
-}  // namespace detail
-
-FMT_BEGIN_EXPORT
-
-// A formatter specialization for natively supported types.
-template <typename T, typename Char>
-struct formatter<T, Char,
-                 enable_if_t<detail::type_constant<T, Char>::value !=
-                             detail::type::custom_type>> {
- private:
-  detail::dynamic_format_specs<Char> specs_;
-
- public:
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* {
-    auto type = detail::type_constant<T, Char>::value;
-    auto end =
-        detail::parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, type);
-    if (type == detail::type::char_type) detail::check_char_specs(specs_);
-    return end;
-  }
-
-  template <detail::type U = detail::type_constant<T, Char>::value,
-            FMT_ENABLE_IF(U == detail::type::string_type ||
-                          U == detail::type::cstring_type ||
-                          U == detail::type::char_type)>
-  FMT_CONSTEXPR void set_debug_format(bool set = true) {
-    specs_.type = set ? presentation_type::debug : presentation_type::none;
-  }
-
-  template <typename FormatContext>
-  FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const
-      -> decltype(ctx.out());
-};
-
-template <typename Char = char> struct runtime_format_string {
-  basic_string_view<Char> str;
-};
-
-/** A compile-time format string. */
-template <typename Char, typename... Args> class basic_format_string {
- private:
-  basic_string_view<Char> str_;
-
- public:
-  template <typename S,
-            FMT_ENABLE_IF(
-                std::is_convertible<const S&, basic_string_view<Char>>::value)>
-  FMT_CONSTEVAL FMT_INLINE basic_format_string(const S& s) : str_(s) {
-    static_assert(
-        detail::count<
-            (std::is_base_of<detail::view, remove_reference_t<Args>>::value &&
-             std::is_reference<Args>::value)...>() == 0,
-        "passing views as lvalues is disallowed");
-#ifdef FMT_HAS_CONSTEVAL
-    if constexpr (detail::count_named_args<Args...>() ==
-                  detail::count_statically_named_args<Args...>()) {
-      using checker =
-          detail::format_string_checker<Char, remove_cvref_t<Args>...>;
-      detail::parse_format_string<true>(str_, checker(s));
-    }
-#else
-    detail::check_format_string<Args...>(s);
-#endif
-  }
-  basic_format_string(runtime_format_string<Char> fmt) : str_(fmt.str) {}
-
-  FMT_INLINE operator basic_string_view<Char>() const { return str_; }
-  FMT_INLINE auto get() const -> basic_string_view<Char> { return str_; }
-};
-
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-// Workaround broken conversion on older gcc.
-template <typename...> using format_string = string_view;
-inline auto runtime(string_view s) -> string_view { return s; }
-#else
-template <typename... Args>
-using format_string = basic_format_string<char, type_identity_t<Args>...>;
-/**
-  \rst
-  Creates a runtime format string.
-
-  **Example**::
-
-    // Check format string at runtime instead of compile-time.
-    fmt::print(fmt::runtime("{:d}"), "I am not a number");
-  \endrst
- */
-inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; }
-#endif
-
-FMT_API auto vformat(string_view fmt, format_args args) -> basic_string<char>;
-
-/**
-  \rst
-  Formats ``args`` according to specifications in ``fmt`` and returns the result
-  as a string.
-
-  **Example**::
-
-    #include <fmt/core.h>
-    std::string message = fmt::format("The answer is {}.", 42);
-  \endrst
-*/
-template <typename... T>
-FMT_NODISCARD FMT_INLINE auto format(format_string<T...> fmt, T&&... args)
-    -> basic_string<char> {
-  return vformat(fmt, fmt::make_format_args(args...));
-}
-
-/** Formats a string and writes the output to ``out``. */
-template <typename OutputIt,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-auto vformat_to(OutputIt out, string_view fmt, format_args args) -> OutputIt {
-  auto&& buf = detail::get_buffer<char>(out);
-  detail::vformat_to(buf, fmt, args, {});
-  return detail::get_iterator(buf, out);
-}
-
-/**
- \rst
- Formats ``args`` according to specifications in ``fmt``, writes the result to
- the output iterator ``out`` and returns the iterator past the end of the output
- range. `format_to` does not append a terminating null character.
-
- **Example**::
-
-   auto out = std::vector<char>();
-   fmt::format_to(fmt::back_inserter(out), "{}", 42);
- \endrst
- */
-template <typename OutputIt, typename... T,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-FMT_INLINE auto format_to(OutputIt out, format_string<T...> fmt, T&&... args)
-    -> OutputIt {
-  return vformat_to(out, fmt, fmt::make_format_args(args...));
-}
-
-template <typename OutputIt> struct format_to_n_result {
-  /** Iterator past the end of the output range. */
-  OutputIt out;
-  /** Total (not truncated) output size. */
-  size_t size;
-};
-
-template <typename OutputIt, typename... T,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-auto vformat_to_n(OutputIt out, size_t n, string_view fmt, format_args args)
-    -> format_to_n_result<OutputIt> {
-  using traits = detail::fixed_buffer_traits;
-  auto buf = detail::iterator_buffer<OutputIt, char, traits>(out, n);
-  detail::vformat_to(buf, fmt, args, {});
-  return {buf.out(), buf.count()};
-}
-
-/**
-  \rst
-  Formats ``args`` according to specifications in ``fmt``, writes up to ``n``
-  characters of the result to the output iterator ``out`` and returns the total
-  (not truncated) output size and the iterator past the end of the output range.
-  `format_to_n` does not append a terminating null character.
-  \endrst
- */
-template <typename OutputIt, typename... T,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value)>
-FMT_INLINE auto format_to_n(OutputIt out, size_t n, format_string<T...> fmt,
-                            T&&... args) -> format_to_n_result<OutputIt> {
-  return vformat_to_n(out, n, fmt, fmt::make_format_args(args...));
-}
-
-/** Returns the number of chars in the output of ``format(fmt, args...)``. */
-template <typename... T>
-FMT_NODISCARD FMT_INLINE auto formatted_size(format_string<T...> fmt,
-                                             T&&... args) -> size_t {
-  auto buf = detail::counting_buffer<>();
-  detail::vformat_to<char>(buf, fmt, fmt::make_format_args(args...), {});
-  return buf.count();
-}
-
-FMT_API void vprint(string_view fmt, format_args args);
-FMT_API void vprint(std::FILE* f, string_view fmt, format_args args);
-
-/**
-  \rst
-  Formats ``args`` according to specifications in ``fmt`` and writes the output
-  to ``stdout``.
-
-  **Example**::
-
-    fmt::print("Elapsed time: {0:.2f} seconds", 1.23);
-  \endrst
- */
-template <typename... T>
-FMT_INLINE void print(format_string<T...> fmt, T&&... args) {
-  const auto& vargs = fmt::make_format_args(args...);
-  return detail::is_utf8() ? vprint(fmt, vargs)
-                           : detail::vprint_mojibake(stdout, fmt, vargs);
-}
-
-/**
-  \rst
-  Formats ``args`` according to specifications in ``fmt`` and writes the
-  output to the file ``f``.
-
-  **Example**::
-
-    fmt::print(stderr, "Don't {}!", "panic");
-  \endrst
- */
-template <typename... T>
-FMT_INLINE void print(std::FILE* f, format_string<T...> fmt, T&&... args) {
-  const auto& vargs = fmt::make_format_args(args...);
-  return detail::is_utf8() ? vprint(f, fmt, vargs)
-                           : detail::vprint_mojibake(f, fmt, vargs);
-}
-
-/**
-  Formats ``args`` according to specifications in ``fmt`` and writes the
-  output to the file ``f`` followed by a newline.
- */
-template <typename... T>
-FMT_INLINE void println(std::FILE* f, format_string<T...> fmt, T&&... args) {
-  return fmt::print(f, "{}\n", fmt::format(fmt, std::forward<T>(args)...));
-}
-
-/**
-  Formats ``args`` according to specifications in ``fmt`` and writes the output
-  to ``stdout`` followed by a newline.
- */
-template <typename... T>
-FMT_INLINE void println(format_string<T...> fmt, T&&... args) {
-  return fmt::println(stdout, fmt, std::forward<T>(args)...);
-}
-
-FMT_END_EXPORT
-FMT_GCC_PRAGMA("GCC pop_options")
-FMT_END_NAMESPACE
-
-#ifdef FMT_HEADER_ONLY
-#  include "format.h"
-#endif
-#endif  // FMT_CORE_H_
+#include "format.h"
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index 8da1c17f36..a887483b6f 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -8,17 +8,19 @@
 #ifndef FMT_FORMAT_INL_H_
 #define FMT_FORMAT_INL_H_
 
-#include <algorithm>
-#include <cerrno>  // errno
-#include <climits>
-#include <cmath>
-#include <exception>
+#ifndef FMT_MODULE
+#  include <algorithm>
+#  include <cerrno>  // errno
+#  include <climits>
+#  include <cmath>
+#  include <exception>
 
-#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
-#  include <locale>
+#  if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
+#    include <locale>
+#  endif
 #endif
 
-#if defined(_WIN32) && !defined(FMT_WINDOWS_NO_WCHAR)
+#if defined(_WIN32) && !defined(FMT_USE_WRITE_CONSOLE)
 #  include <io.h>  // _isatty
 #endif
 
@@ -52,7 +54,7 @@ FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
     ++error_code_size;
   }
   error_code_size += detail::to_unsigned(detail::count_digits(abs_value));
-  auto it = buffer_appender<char>(out);
+  auto it = appender(out);
   if (message.size() <= inline_buffer_size - error_code_size)
     fmt::format_to(it, FMT_STRING("{}{}"), message, SEP);
   fmt::format_to(it, FMT_STRING("{}{}"), ERROR_STR, error_code);
@@ -109,8 +111,12 @@ template <typename Char> FMT_FUNC Char decimal_point_impl(locale_ref) {
 #endif
 
 FMT_FUNC auto write_loc(appender out, loc_value value,
-                        const format_specs<>& specs, locale_ref loc) -> bool {
-#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
+                        const format_specs& specs, locale_ref loc) -> bool {
+#ifdef FMT_STATIC_THOUSANDS_SEPARATOR
+  value.visit(loc_writer<>{
+      out, specs, std::string(1, FMT_STATIC_THOUSANDS_SEPARATOR), "\3", "."});
+  return true;
+#else
   auto locale = loc.get<std::locale>();
   // We cannot use the num_put<char> facet because it may produce output in
   // a wrong encoding.
@@ -119,11 +125,10 @@ FMT_FUNC auto write_loc(appender out, loc_value value,
     return std::use_facet<facet>(locale).put(out, value, specs);
   return facet(locale).put(out, value, specs);
 #endif
-  return false;
 }
 }  // namespace detail
 
-FMT_FUNC void throw_format_error(const char* message) {
+FMT_FUNC void report_error(const char* message) {
   FMT_THROW(format_error(message));
 }
 
@@ -138,7 +143,7 @@ template <typename Locale> format_facet<Locale>::format_facet(Locale& loc) {
 
 template <>
 FMT_API FMT_FUNC auto format_facet<std::locale>::do_put(
-    appender out, loc_value val, const format_specs<>& specs) const -> bool {
+    appender out, loc_value val, const format_specs& specs) const -> bool {
   return val.visit(
       detail::loc_writer<>{out, specs, separator_, grouping_, decimal_point_});
 }
@@ -1411,7 +1416,7 @@ FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
                                   const char* message) noexcept {
   FMT_TRY {
     auto ec = std::error_code(error_code, std::generic_category());
-    write(std::back_inserter(out), std::system_error(ec, message).what());
+    detail::write(appender(out), std::system_error(ec, message).what());
     return;
   }
   FMT_CATCH(...) {}
@@ -1432,7 +1437,241 @@ FMT_FUNC auto vformat(string_view fmt, format_args args) -> std::string {
 }
 
 namespace detail {
-#if !defined(_WIN32) || defined(FMT_WINDOWS_NO_WCHAR)
+
+template <typename T> struct span {
+  T* data;
+  size_t size;
+};
+
+template <typename F> auto flockfile(F* f) -> decltype(_lock_file(f)) {
+  _lock_file(f);
+}
+template <typename F> auto funlockfile(F* f) -> decltype(_unlock_file(f)) {
+  _unlock_file(f);
+}
+
+#ifndef getc_unlocked
+template <typename F> auto getc_unlocked(F* f) -> decltype(_fgetc_nolock(f)) {
+  return _fgetc_nolock(f);
+}
+#endif
+
+template <typename F = FILE, typename Enable = void>
+struct has_flockfile : std::false_type {};
+
+template <typename F>
+struct has_flockfile<F, void_t<decltype(flockfile(&std::declval<F&>()))>>
+    : std::true_type {};
+
+// A FILE wrapper. F is FILE defined as a template parameter to make system API
+// detection work.
+template <typename F> class file_base {
+ public:
+  F* file_;
+
+ public:
+  file_base(F* file) : file_(file) {}
+  operator F*() const { return file_; }
+
+  // Reads a code unit from the stream.
+  auto get() -> int {
+    int result = getc_unlocked(file_);
+    if (result == EOF && ferror(file_) != 0)
+      FMT_THROW(system_error(errno, FMT_STRING("getc failed")));
+    return result;
+  }
+
+  // Puts the code unit back into the stream buffer.
+  void unget(char c) {
+    if (ungetc(c, file_) == EOF)
+      FMT_THROW(system_error(errno, FMT_STRING("ungetc failed")));
+  }
+
+  void flush() { fflush(this->file_); }
+};
+
+// A FILE wrapper for glibc.
+template <typename F> class glibc_file : public file_base<F> {
+ private:
+  enum {
+    line_buffered = 0x200,  // _IO_LINE_BUF
+    unbuffered = 2          // _IO_UNBUFFERED
+  };
+
+ public:
+  using file_base<F>::file_base;
+
+  auto is_buffered() const -> bool {
+    return (this->file_->_flags & unbuffered) == 0;
+  }
+
+  void init_buffer() {
+    if (this->file_->_IO_write_ptr) return;
+    // Force buffer initialization by placing and removing a char in a buffer.
+    putc_unlocked(0, this->file_);
+    --this->file_->_IO_write_ptr;
+  }
+
+  // Returns the file's read buffer.
+  auto get_read_buffer() const -> span<const char> {
+    auto ptr = this->file_->_IO_read_ptr;
+    return {ptr, to_unsigned(this->file_->_IO_read_end - ptr)};
+  }
+
+  // Returns the file's write buffer.
+  auto get_write_buffer() const -> span<char> {
+    auto ptr = this->file_->_IO_write_ptr;
+    return {ptr, to_unsigned(this->file_->_IO_buf_end - ptr)};
+  }
+
+  void advance_write_buffer(size_t size) { this->file_->_IO_write_ptr += size; }
+
+  bool needs_flush() const {
+    if ((this->file_->_flags & line_buffered) == 0) return false;
+    char* end = this->file_->_IO_write_end;
+    return memchr(end, '\n', to_unsigned(this->file_->_IO_write_ptr - end));
+  }
+
+  void flush() { fflush_unlocked(this->file_); }
+};
+
+// A FILE wrapper for Apple's libc.
+template <typename F> class apple_file : public file_base<F> {
+ private:
+  enum {
+    line_buffered = 1,  // __SNBF
+    unbuffered = 2      // __SLBF
+  };
+
+ public:
+  using file_base<F>::file_base;
+
+  auto is_buffered() const -> bool {
+    return (this->file_->_flags & unbuffered) == 0;
+  }
+
+  void init_buffer() {
+    if (this->file_->_p) return;
+    // Force buffer initialization by placing and removing a char in a buffer.
+    putc_unlocked(0, this->file_);
+    --this->file_->_p;
+    ++this->file_->_w;
+  }
+
+  auto get_read_buffer() const -> span<const char> {
+    return {reinterpret_cast<char*>(this->file_->_p),
+            to_unsigned(this->file_->_r)};
+  }
+
+  auto get_write_buffer() const -> span<char> {
+    return {reinterpret_cast<char*>(this->file_->_p),
+            to_unsigned(this->file_->_bf._base + this->file_->_bf._size -
+                        this->file_->_p)};
+  }
+
+  void advance_write_buffer(size_t size) {
+    this->file_->_p += size;
+    this->file_->_w -= size;
+  }
+
+  bool needs_flush() const {
+    if ((this->file_->_flags & line_buffered) == 0) return false;
+    return memchr(this->file_->_p + this->file_->_w, '\n',
+                  to_unsigned(-this->file_->_w));
+  }
+};
+
+// A fallback FILE wrapper.
+template <typename F> class fallback_file : public file_base<F> {
+ private:
+  char next_;  // The next unconsumed character in the buffer.
+  bool has_next_ = false;
+
+ public:
+  using file_base<F>::file_base;
+
+  auto is_buffered() const -> bool { return false; }
+  auto needs_flush() const -> bool { return false; }
+  void init_buffer() {}
+
+  auto get_read_buffer() const -> span<const char> {
+    return {&next_, has_next_ ? 1u : 0u};
+  }
+
+  auto get_write_buffer() const -> span<char> { return {nullptr, 0}; }
+
+  void advance_write_buffer(size_t) {}
+
+  auto get() -> int {
+    has_next_ = false;
+    return file_base<F>::get();
+  }
+
+  void unget(char c) {
+    file_base<F>::unget(c);
+    next_ = c;
+    has_next_ = true;
+  }
+};
+
+#ifndef FMT_USE_FALLBACK_FILE
+#  define FMT_USE_FALLBACK_FILE 1
+#endif
+
+template <typename F,
+          FMT_ENABLE_IF(sizeof(F::_p) != 0 && !FMT_USE_FALLBACK_FILE)>
+auto get_file(F* f, int) -> apple_file<F> {
+  return f;
+}
+template <typename F,
+          FMT_ENABLE_IF(sizeof(F::_IO_read_ptr) != 0 && !FMT_USE_FALLBACK_FILE)>
+inline auto get_file(F* f, int) -> glibc_file<F> {
+  return f;
+}
+
+inline auto get_file(FILE* f, ...) -> fallback_file<FILE> { return f; }
+
+using file_ref = decltype(get_file(static_cast<FILE*>(nullptr), 0));
+
+template <typename F = FILE, typename Enable = void>
+class file_print_buffer : public buffer<char> {
+ public:
+  explicit file_print_buffer(F*) : buffer(nullptr, size_t()) {}
+};
+
+template <typename F>
+class file_print_buffer<F, enable_if_t<has_flockfile<F>::value>>
+    : public buffer<char> {
+ private:
+  file_ref file_;
+
+  static void grow(buffer<char>& base, size_t) {
+    auto& self = static_cast<file_print_buffer&>(base);
+    self.file_.advance_write_buffer(self.size());
+    if (self.file_.get_write_buffer().size == 0) self.file_.flush();
+    auto buf = self.file_.get_write_buffer();
+    FMT_ASSERT(buf.size > 0, "");
+    self.set(buf.data, buf.size);
+    self.clear();
+  }
+
+ public:
+  explicit file_print_buffer(F* f) : buffer(grow, size_t()), file_(f) {
+    flockfile(f);
+    file_.init_buffer();
+    auto buf = file_.get_write_buffer();
+    set(buf.data, buf.size);
+  }
+  ~file_print_buffer() {
+    file_.advance_write_buffer(size());
+    bool flush = file_.needs_flush();
+    F* f = file_;    // Make funlockfile depend on the template parameter F
+    funlockfile(f);  // for the system API detection to work.
+    if (flush) fflush(file_);
+  }
+};
+
+#if !defined(_WIN32) || defined(FMT_USE_WRITE_CONSOLE)
 FMT_FUNC auto write_console(int, string_view) -> bool { return false; }
 #else
 using dword = conditional_t<sizeof(long) == 4, unsigned long, unsigned>;
@@ -1448,15 +1687,17 @@ FMT_FUNC bool write_console(int fd, string_view text) {
 
 #ifdef _WIN32
 // Print assuming legacy (non-Unicode) encoding.
-FMT_FUNC void vprint_mojibake(std::FILE* f, string_view fmt, format_args args) {
+FMT_FUNC void vprint_mojibake(std::FILE* f, string_view fmt, format_args args,
+                              bool newline) {
   auto buffer = memory_buffer();
   detail::vformat_to(buffer, fmt, args);
+  if (newline) buffer.push_back('\n');
   fwrite_fully(buffer.data(), buffer.size(), f);
 }
 #endif
 
 FMT_FUNC void print(std::FILE* f, string_view text) {
-#ifdef _WIN32
+#if defined(_WIN32) && !defined(FMT_USE_WRITE_CONSOLE)
   int fd = _fileno(f);
   if (_isatty(fd)) {
     std::fflush(f);
@@ -1467,12 +1708,26 @@ FMT_FUNC void print(std::FILE* f, string_view text) {
 }
 }  // namespace detail
 
-FMT_FUNC void vprint(std::FILE* f, string_view fmt, format_args args) {
+FMT_FUNC void vprint_buffered(std::FILE* f, string_view fmt, format_args args) {
   auto buffer = memory_buffer();
   detail::vformat_to(buffer, fmt, args);
   detail::print(f, {buffer.data(), buffer.size()});
 }
 
+FMT_FUNC void vprint(std::FILE* f, string_view fmt, format_args args) {
+  if (!detail::file_ref(f).is_buffered() || !detail::has_flockfile<>())
+    return vprint_buffered(f, fmt, args);
+  auto&& buffer = detail::file_print_buffer<>(f);
+  return detail::vformat_to(buffer, fmt, args);
+}
+
+FMT_FUNC void vprintln(std::FILE* f, string_view fmt, format_args args) {
+  auto buffer = memory_buffer();
+  detail::vformat_to(buffer, fmt, args);
+  buffer.push_back('\n');
+  detail::print(f, {buffer.data(), buffer.size()});
+}
+
 FMT_FUNC void vprint(string_view fmt, format_args args) {
   vprint(stdout, fmt, args);
 }
diff --git a/src/fmt/format.h b/src/fmt/format.h
index 8cdf95b7bd..67f0ab739b 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -33,31 +33,39 @@
 #ifndef FMT_FORMAT_H_
 #define FMT_FORMAT_H_
 
-#include <cmath>             // std::signbit
-#include <cstdint>           // uint32_t
-#include <cstring>           // std::memcpy
-#include <initializer_list>  // std::initializer_list
-#include <iterator>
-#include <limits>        // std::numeric_limits
-#include <memory>        // std::uninitialized_copy
-#include <stdexcept>     // std::runtime_error
-#include <system_error>  // std::system_error
-
-#ifdef __cpp_lib_bit_cast
-#  include <bit>  // std::bit_cast
+#ifndef _LIBCPP_REMOVE_TRANSITIVE_INCLUDES
+#  define _LIBCPP_REMOVE_TRANSITIVE_INCLUDES
+#  define FMT_REMOVE_TRANSITIVE_INCLUDES
 #endif
 
-#include "core.h"
+#include "base.h"
+
+#ifndef FMT_MODULE
+#  include <cmath>             // std::signbit
+#  include <cstdint>           // uint32_t
+#  include <cstring>           // std::memcpy
+#  include <initializer_list>  // std::initializer_list
+#  include <limits>            // std::numeric_limits
+#  if defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI)
+// Workaround for pre gcc 5 libstdc++.
+#    include <memory>  // std::allocator_traits
+#  endif
+#  include <stdexcept>     // std::runtime_error
+#  include <string>        // std::string
+#  include <system_error>  // std::system_error
+
+// Checking FMT_CPLUSPLUS for warning suppression in MSVC.
+#  if FMT_HAS_INCLUDE(<bit>) && FMT_CPLUSPLUS > 201703L
+#    include <bit>  // std::bit_cast
+#  endif
 
 // libc++ supports string_view in pre-c++17.
-#if FMT_HAS_INCLUDE(<string_view>) && \
-    (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION))
-#  include <string_view>
-#  define FMT_USE_STRING_VIEW
-#elif FMT_HAS_INCLUDE("experimental/string_view") && FMT_CPLUSPLUS >= 201402L
-#  include <experimental/string_view>
-#  define FMT_USE_EXPERIMENTAL_STRING_VIEW
-#endif
+#  if FMT_HAS_INCLUDE(<string_view>) && \
+      (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION))
+#    include <string_view>
+#    define FMT_USE_STRING_VIEW
+#  endif
+#endif  // FMT_MODULE
 
 #if defined __cpp_inline_variables && __cpp_inline_variables >= 201606L
 #  define FMT_INLINE_VARIABLE inline
@@ -65,17 +73,6 @@
 #  define FMT_INLINE_VARIABLE
 #endif
 
-#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
-#  define FMT_FALLTHROUGH [[fallthrough]]
-#elif defined(__clang__)
-#  define FMT_FALLTHROUGH [[clang::fallthrough]]
-#elif FMT_GCC_VERSION >= 700 && \
-    (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
-#  define FMT_FALLTHROUGH [[gnu::fallthrough]]
-#else
-#  define FMT_FALLTHROUGH
-#endif
-
 #ifndef FMT_NO_UNIQUE_ADDRESS
 #  if FMT_CPLUSPLUS >= 202002L
 #    if FMT_HAS_CPP_ATTRIBUTE(no_unique_address)
@@ -109,6 +106,13 @@
 #  define FMT_NOINLINE
 #endif
 
+namespace std {
+template <> struct iterator_traits<fmt::appender> {
+  using iterator_category = output_iterator_tag;
+  using value_type = char;
+};
+}  // namespace std
+
 #ifndef FMT_THROW
 #  if FMT_EXCEPTIONS
 #    if FMT_MSC_VERSION || defined(__NVCC__)
@@ -132,14 +136,6 @@ FMT_END_NAMESPACE
 #  endif
 #endif
 
-#if FMT_EXCEPTIONS
-#  define FMT_TRY try
-#  define FMT_CATCH(x) catch (x)
-#else
-#  define FMT_TRY if (true)
-#  define FMT_CATCH(x) if (false)
-#endif
-
 #ifndef FMT_MAYBE_UNUSED
 #  if FMT_HAS_CPP17_ATTRIBUTE(maybe_unused)
 #    define FMT_MAYBE_UNUSED [[maybe_unused]]
@@ -273,19 +269,12 @@ inline auto ctzll(uint64_t x) -> int {
 FMT_END_NAMESPACE
 #endif
 
-namespace std {
-template <> struct iterator_traits<fmt::appender> {
-  using value_type = void;
-  using iterator_category = std::output_iterator_tag;
-};
-template <typename Container>
-struct iterator_traits<fmt::back_insert_iterator<Container>> {
-  using value_type = void;
-  using iterator_category = std::output_iterator_tag;
-};
-}  // namespace std
-
 FMT_BEGIN_NAMESPACE
+
+template <typename Char, typename Traits, typename Allocator>
+struct is_contiguous<std::basic_string<Char, Traits, Allocator>>
+    : std::true_type {};
+
 namespace detail {
 
 FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
@@ -297,25 +286,10 @@ FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
 
 #if defined(FMT_USE_STRING_VIEW)
 template <typename Char> using std_string_view = std::basic_string_view<Char>;
-#elif defined(FMT_USE_EXPERIMENTAL_STRING_VIEW)
-template <typename Char>
-using std_string_view = std::experimental::basic_string_view<Char>;
 #else
 template <typename T> struct std_string_view {};
 #endif
 
-template <typename CharT, CharT... C> struct string_literal {
-  static constexpr CharT value[sizeof...(C)] = {C...};
-  constexpr operator basic_string_view<CharT>() const {
-    return {value, sizeof...(C)};
-  }
-};
-
-#if FMT_CPLUSPLUS < 201703L
-template <typename CharT, CharT... C>
-constexpr CharT string_literal<CharT, C...>::value[sizeof...(C)];
-#endif
-
 // Implementation of std::bit_cast for pre-C++20.
 template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) == sizeof(From))>
 FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To {
@@ -472,7 +446,8 @@ template <typename T> constexpr auto num_bits() -> int {
 }
 // std::numeric_limits<T>::digits may return 0 for 128-bit ints.
 template <> constexpr auto num_bits<int128_opt>() -> int { return 128; }
-template <> constexpr auto num_bits<uint128_t>() -> int { return 128; }
+template <> constexpr auto num_bits<uint128_opt>() -> int { return 128; }
+template <> constexpr auto num_bits<uint128_fallback>() -> int { return 128; }
 
 // A heterogeneous bit_cast used for converting 96-bit long double to uint128_t
 // and 128-bit pointers to uint128_fallback.
@@ -524,52 +499,6 @@ FMT_INLINE void assume(bool condition) {
 #endif
 }
 
-// Extracts a reference to the container from back_insert_iterator.
-template <typename Container>
-inline auto get_container(std::back_insert_iterator<Container> it)
-    -> Container& {
-  using base = std::back_insert_iterator<Container>;
-  struct accessor : base {
-    accessor(base b) : base(b) {}
-    using base::container;
-  };
-  return *accessor(it).container;
-}
-
-template <typename Char, typename InputIt, typename OutputIt>
-FMT_CONSTEXPR auto copy_str(InputIt begin, InputIt end, OutputIt out)
-    -> OutputIt {
-  while (begin != end) *out++ = static_cast<Char>(*begin++);
-  return out;
-}
-
-template <typename Char, typename T, typename U,
-          FMT_ENABLE_IF(
-              std::is_same<remove_const_t<T>, U>::value&& is_char<U>::value)>
-FMT_CONSTEXPR auto copy_str(T* begin, T* end, U* out) -> U* {
-  if (is_constant_evaluated()) return copy_str<Char, T*, U*>(begin, end, out);
-  auto size = to_unsigned(end - begin);
-  if (size > 0) memcpy(out, begin, size * sizeof(U));
-  return out + size;
-}
-
-template <typename Char, typename InputIt>
-auto copy_str(InputIt begin, InputIt end, appender out) -> appender {
-  get_container(out).append(begin, end);
-  return out;
-}
-template <typename Char, typename InputIt>
-auto copy_str(InputIt begin, InputIt end, back_insert_iterator<std::string> out)
-    -> back_insert_iterator<std::string> {
-  get_container(out).append(begin, end);
-  return out;
-}
-
-template <typename Char, typename R, typename OutputIt>
-FMT_CONSTEXPR auto copy_str(R&& rng, OutputIt out) -> OutputIt {
-  return detail::copy_str<Char>(rng.begin(), rng.end(), out);
-}
-
 // An approximation of iterator_t for pre-C++20 systems.
 template <typename T>
 using iterator_t = decltype(std::begin(std::declval<T&>()));
@@ -587,21 +516,22 @@ inline auto get_data(Container& c) -> typename Container::value_type* {
 
 // Attempts to reserve space for n extra characters in the output range.
 // Returns a pointer to the reserved range or a reference to it.
-template <typename Container, FMT_ENABLE_IF(is_contiguous<Container>::value)>
+template <typename OutputIt,
+          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value&&
+                            is_contiguous<typename OutputIt::container>::value)>
 #if FMT_CLANG_VERSION >= 307 && !FMT_ICC_VERSION
 __attribute__((no_sanitize("undefined")))
 #endif
 inline auto
-reserve(std::back_insert_iterator<Container> it, size_t n) ->
-    typename Container::value_type* {
-  Container& c = get_container(it);
+reserve(OutputIt it, size_t n) -> typename OutputIt::value_type* {
+  auto& c = get_container(it);
   size_t size = c.size();
   c.resize(size + n);
   return get_data(c) + size;
 }
 
 template <typename T>
-inline auto reserve(buffer_appender<T> it, size_t n) -> buffer_appender<T> {
+inline auto reserve(basic_appender<T> it, size_t n) -> basic_appender<T> {
   buffer<T>& buf = get_container(it);
   buf.try_reserve(buf.size() + n);
   return it;
@@ -620,18 +550,21 @@ template <typename T, typename OutputIt>
 constexpr auto to_pointer(OutputIt, size_t) -> T* {
   return nullptr;
 }
-template <typename T> auto to_pointer(buffer_appender<T> it, size_t n) -> T* {
+template <typename T> auto to_pointer(basic_appender<T> it, size_t n) -> T* {
   buffer<T>& buf = get_container(it);
   auto size = buf.size();
+  buf.try_reserve(size + n);
   if (buf.capacity() < size + n) return nullptr;
   buf.try_resize(size + n);
   return buf.data() + size;
 }
 
-template <typename Container, FMT_ENABLE_IF(is_contiguous<Container>::value)>
-inline auto base_iterator(std::back_insert_iterator<Container> it,
-                          typename Container::value_type*)
-    -> std::back_insert_iterator<Container> {
+template <typename OutputIt,
+          FMT_ENABLE_IF(is_back_insert_iterator<OutputIt>::value&&
+                            is_contiguous<typename OutputIt::container>::value)>
+inline auto base_iterator(OutputIt it,
+                          typename OutputIt::container_type::value_type*)
+    -> OutputIt {
   return it;
 }
 
@@ -657,16 +590,10 @@ FMT_CONSTEXPR20 auto fill_n(T* out, Size count, char value) -> T* {
   return out + count;
 }
 
-#ifdef __cpp_char8_t
-using char8_type = char8_t;
-#else
-enum char8_type : unsigned char {};
-#endif
-
 template <typename OutChar, typename InputIt, typename OutputIt>
-FMT_CONSTEXPR FMT_NOINLINE auto copy_str_noinline(InputIt begin, InputIt end,
-                                                  OutputIt out) -> OutputIt {
-  return copy_str<OutChar>(begin, end, out);
+FMT_CONSTEXPR FMT_NOINLINE auto copy_noinline(InputIt begin, InputIt end,
+                                              OutputIt out) -> OutputIt {
+  return copy<OutChar>(begin, end, out);
 }
 
 // A public domain branchless UTF-8 decoder by Christopher Wellons:
@@ -747,7 +674,7 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) {
   }
   if (auto num_chars_left = s.data() + s.size() - p) {
     char buf[2 * block_size - 1] = {};
-    copy_str<char>(p, p + num_chars_left, buf);
+    copy<char>(p, p + num_chars_left, buf);
     const char* buf_ptr = buf;
     do {
       auto end = decode(buf_ptr, p);
@@ -798,11 +725,6 @@ FMT_CONSTEXPR inline auto compute_width(string_view s) -> size_t {
   return num_code_points;
 }
 
-inline auto compute_width(basic_string_view<char8_type> s) -> size_t {
-  return compute_width(
-      string_view(reinterpret_cast<const char*>(s.data()), s.size()));
-}
-
 template <typename Char>
 inline auto code_point_index(basic_string_view<Char> s, size_t n) -> size_t {
   size_t size = s.size();
@@ -824,12 +746,6 @@ inline auto code_point_index(string_view s, size_t n) -> size_t {
   return result;
 }
 
-inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
-    -> size_t {
-  return code_point_index(
-      string_view(reinterpret_cast<const char*>(s.data()), s.size()), n);
-}
-
 template <typename T> struct is_integral : std::is_integral<T> {};
 template <> struct is_integral<int128_opt> : std::true_type {};
 template <> struct is_integral<uint128_t> : std::true_type {};
@@ -855,28 +771,22 @@ using is_integer =
 #  define FMT_USE_LONG_DOUBLE 1
 #endif
 
-#ifndef FMT_USE_FLOAT128
-#  ifdef __clang__
-// Clang emulates GCC, so it has to appear early.
-#    if FMT_HAS_INCLUDE(<quadmath.h>)
-#      define FMT_USE_FLOAT128 1
-#    endif
-#  elif defined(__GNUC__)
-// GNU C++:
-#    if defined(_GLIBCXX_USE_FLOAT128) && !defined(__STRICT_ANSI__)
-#      define FMT_USE_FLOAT128 1
-#    endif
-#  endif
-#  ifndef FMT_USE_FLOAT128
-#    define FMT_USE_FLOAT128 0
-#  endif
+#if defined(FMT_USE_FLOAT128)
+// Use the provided definition.
+#elif FMT_CLANG_VERSION && FMT_HAS_INCLUDE(<quadmath.h>)
+#  define FMT_USE_FLOAT128 1
+#elif FMT_GCC_VERSION && defined(_GLIBCXX_USE_FLOAT128) && \
+    !defined(__STRICT_ANSI__)
+#  define FMT_USE_FLOAT128 1
+#else
+#  define FMT_USE_FLOAT128 0
 #endif
-
 #if FMT_USE_FLOAT128
 using float128 = __float128;
 #else
 using float128 = void;
 #endif
+
 template <typename T> using is_float128 = std::is_same<T, float128>;
 
 template <typename T>
@@ -895,20 +805,6 @@ using is_double_double = bool_constant<std::numeric_limits<T>::digits == 106>;
 #  define FMT_USE_FULL_CACHE_DRAGONBOX 0
 #endif
 
-template <typename T>
-template <typename U>
-void buffer<T>::append(const U* begin, const U* end) {
-  while (begin != end) {
-    auto count = to_unsigned(end - begin);
-    try_reserve(size_ + count);
-    auto free_cap = capacity_ - size_;
-    if (free_cap < count) count = free_cap;
-    std::uninitialized_copy_n(begin, count, ptr_ + size_);
-    size_ += count;
-    begin += count;
-  }
-}
-
 template <typename T, typename Enable = void>
 struct is_locale : std::false_type {};
 template <typename T>
@@ -922,29 +818,21 @@ FMT_BEGIN_EXPORT
 enum { inline_buffer_size = 500 };
 
 /**
-  \rst
-  A dynamically growing memory buffer for trivially copyable/constructible types
-  with the first ``SIZE`` elements stored in the object itself.
-
-  You can use the ``memory_buffer`` type alias for ``char`` instead.
-
-  **Example**::
-
-     auto out = fmt::memory_buffer();
-     fmt::format_to(std::back_inserter(out), "The answer is {}.", 42);
-
-  This will append the following output to the ``out`` object:
-
-  .. code-block:: none
-
-     The answer is 42.
-
-  The output can be converted to an ``std::string`` with ``to_string(out)``.
-  \endrst
+ * A dynamically growing memory buffer for trivially copyable/constructible
+ * types with the first `SIZE` elements stored in the object itself. Most
+ * commonly used via the `memory_buffer` alias for `char`.
+ *
+ * **Example**:
+ *
+ *     auto out = fmt::memory_buffer();
+ *     fmt::format_to(std::back_inserter(out), "The answer is {}.", 42);
+ *
+ * This will append "The answer is 42." to `out`. The buffer content can be
+ * converted to `std::string` with `to_string(out)`.
  */
 template <typename T, size_t SIZE = inline_buffer_size,
           typename Allocator = std::allocator<T>>
-class basic_memory_buffer final : public detail::buffer<T> {
+class basic_memory_buffer : public detail::buffer<T> {
  private:
   T store_[SIZE];
 
@@ -957,7 +845,6 @@ class basic_memory_buffer final : public detail::buffer<T> {
     if (data != store_) alloc_.deallocate(data, this->capacity());
   }
 
- protected:
   static FMT_CONSTEXPR20 void grow(detail::buffer<T>& buf, size_t size) {
     detail::abort_fuzzing_if(size > 5000);
     auto& self = static_cast<basic_memory_buffer&>(buf);
@@ -970,12 +857,11 @@ class basic_memory_buffer final : public detail::buffer<T> {
     else if (new_capacity > max_size)
       new_capacity = size > max_size ? size : max_size;
     T* old_data = buf.data();
-    T* new_data =
-        std::allocator_traits<Allocator>::allocate(self.alloc_, new_capacity);
+    T* new_data = self.alloc_.allocate(new_capacity);
     // Suppress a bogus -Wstringop-overflow in gcc 13.1 (#3481).
     detail::assume(buf.size() <= new_capacity);
     // The following code doesn't throw, so the raw pointer above doesn't leak.
-    std::uninitialized_copy_n(old_data, buf.size(), new_data);
+    memcpy(new_data, old_data, buf.size() * sizeof(T));
     self.set(new_data, new_capacity);
     // deallocate must not throw according to the standard, but even if it does,
     // the buffer already uses the new storage and will deallocate it in
@@ -1003,7 +889,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
     size_t size = other.size(), capacity = other.capacity();
     if (data == other.store_) {
       this->set(store_, capacity);
-      detail::copy_str<T>(other.store_, other.store_ + size, store_);
+      detail::copy<T>(other.store_, other.store_ + size, store_);
     } else {
       this->set(data, capacity);
       // Set pointer to the inline array so that delete is not called
@@ -1015,22 +901,14 @@ class basic_memory_buffer final : public detail::buffer<T> {
   }
 
  public:
-  /**
-    \rst
-    Constructs a :class:`fmt::basic_memory_buffer` object moving the content
-    of the other object to it.
-    \endrst
-   */
+  /// Constructs a `basic_memory_buffer` object moving the content of the other
+  /// object to it.
   FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other) noexcept
       : detail::buffer<T>(grow) {
     move(other);
   }
 
-  /**
-    \rst
-    Moves the content of the other ``basic_memory_buffer`` object to this one.
-    \endrst
-   */
+  /// Moves the content of the other `basic_memory_buffer` object to this one.
   auto operator=(basic_memory_buffer&& other) noexcept -> basic_memory_buffer& {
     FMT_ASSERT(this != &other, "");
     deallocate();
@@ -1041,13 +919,11 @@ class basic_memory_buffer final : public detail::buffer<T> {
   // Returns a copy of the allocator associated with this buffer.
   auto get_allocator() const -> Allocator { return alloc_; }
 
-  /**
-    Resizes the buffer to contain *count* elements. If T is a POD type new
-    elements may not be initialized.
-   */
+  /// Resizes the buffer to contain `count` elements. If T is a POD type new
+  /// elements may not be initialized.
   FMT_CONSTEXPR20 void resize(size_t count) { this->try_resize(count); }
 
-  /** Increases the buffer capacity to *new_capacity*. */
+  /// Increases the buffer capacity to `new_capacity`.
   void reserve(size_t new_capacity) { this->try_reserve(new_capacity); }
 
   using detail::buffer<T>::append;
@@ -1076,7 +952,7 @@ FMT_BEGIN_EXPORT
 #  pragma clang diagnostic ignored "-Wweak-vtables"
 #endif
 
-/** An error reported from a formatting function. */
+/// An error reported from a formatting function.
 class FMT_SO_VISIBILITY("default") format_error : public std::runtime_error {
  public:
   using std::runtime_error::runtime_error;
@@ -1086,8 +962,8 @@ namespace detail_exported {
 #if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N> struct fixed_string {
   constexpr fixed_string(const Char (&str)[N]) {
-    detail::copy_str<Char, const Char*, Char*>(static_cast<const Char*>(str),
-                                               str + N, data);
+    detail::copy<Char, const Char*, Char*>(static_cast<const Char*>(str),
+                                           str + N, data);
   }
   Char data[N] = {};
 };
@@ -1102,12 +978,57 @@ constexpr auto compile_string_to_view(const Char (&s)[N])
   return {s, N - (std::char_traits<Char>::to_int_type(s[N - 1]) == 0 ? 1 : 0)};
 }
 template <typename Char>
-constexpr auto compile_string_to_view(detail::std_string_view<Char> s)
+constexpr auto compile_string_to_view(basic_string_view<Char> s)
     -> basic_string_view<Char> {
-  return {s.data(), s.size()};
+  return s;
 }
 }  // namespace detail_exported
 
+// A generic formatting context with custom output iterator and character
+// (code unit) support. Char is the format string code unit type which can be
+// different from OutputIt::value_type.
+template <typename OutputIt, typename Char> class generic_context {
+ private:
+  OutputIt out_;
+  basic_format_args<generic_context> args_;
+  detail::locale_ref loc_;
+
+ public:
+  using char_type = Char;
+  using iterator = OutputIt;
+  using parse_context_type = basic_format_parse_context<Char>;
+  template <typename T> using formatter_type = formatter<T, Char>;
+
+  constexpr generic_context(OutputIt out,
+                            basic_format_args<generic_context> ctx_args,
+                            detail::locale_ref loc = {})
+      : out_(out), args_(ctx_args), loc_(loc) {}
+  generic_context(generic_context&&) = default;
+  generic_context(const generic_context&) = delete;
+  void operator=(const generic_context&) = delete;
+
+  constexpr auto arg(int id) const -> basic_format_arg<generic_context> {
+    return args_.get(id);
+  }
+  auto arg(basic_string_view<Char> name) -> basic_format_arg<generic_context> {
+    return args_.get(name);
+  }
+  FMT_CONSTEXPR auto arg_id(basic_string_view<Char> name) -> int {
+    return args_.get_id(name);
+  }
+  auto args() const -> const basic_format_args<generic_context>& {
+    return args_;
+  }
+
+  FMT_CONSTEXPR auto out() -> iterator { return out_; }
+
+  void advance_to(iterator it) {
+    if (!detail::is_back_insert_iterator<iterator>()) out_ = it;
+  }
+
+  FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; }
+};
+
 class loc_value {
  private:
   basic_format_arg<format_context> value_;
@@ -1134,7 +1055,7 @@ template <typename Locale> class format_facet : public Locale::facet {
 
  protected:
   virtual auto do_put(appender out, loc_value val,
-                      const format_specs<>& specs) const -> bool;
+                      const format_specs& specs) const -> bool;
 
  public:
   static FMT_API typename Locale::id id;
@@ -1147,12 +1068,14 @@ template <typename Locale> class format_facet : public Locale::facet {
         grouping_(g.begin(), g.end()),
         decimal_point_(decimal_point) {}
 
-  auto put(appender out, loc_value val, const format_specs<>& specs) const
+  auto put(appender out, loc_value val, const format_specs& specs) const
       -> bool {
     return do_put(out, val, specs);
   }
 };
 
+FMT_END_EXPORT
+
 namespace detail {
 
 // Returns true if value is negative, false otherwise.
@@ -1204,7 +1127,7 @@ template <typename Char, typename Sign> constexpr auto sign(Sign s) -> Char {
 #if !FMT_GCC_VERSION || FMT_GCC_VERSION >= 604
   static_assert(std::is_same<Sign, sign_t>::value, "");
 #endif
-  return static_cast<Char>("\0-+ "[s]);
+  return static_cast<char>(((' ' << 24) | ('+' << 16) | ('-' << 8)) >> (s * 8));
 }
 
 template <typename T> FMT_CONSTEXPR auto count_digits_fallback(T n) -> int {
@@ -1252,9 +1175,7 @@ inline auto do_count_digits(uint64_t n) -> int {
 // except for n == 0 in which case count_digits returns 1.
 FMT_CONSTEXPR20 inline auto count_digits(uint64_t n) -> int {
 #ifdef FMT_BUILTIN_CLZLL
-  if (!is_constant_evaluated()) {
-    return do_count_digits(n);
-  }
+  if (!is_constant_evaluated()) return do_count_digits(n);
 #endif
   return count_digits_fallback(n);
 }
@@ -1400,7 +1321,7 @@ FMT_CONSTEXPR inline auto format_decimal(Iterator out, UInt value, int size)
   // Buffer is large enough to hold all digits (digits10 + 1).
   Char buffer[digits10<UInt>() + 1] = {};
   auto end = format_decimal(buffer, value, size).end;
-  return {out, detail::copy_str_noinline<Char>(buffer, end, out)};
+  return {out, detail::copy_noinline<Char>(buffer, end, out)};
 }
 
 template <unsigned BASE_BITS, typename Char, typename UInt>
@@ -1427,7 +1348,7 @@ FMT_CONSTEXPR inline auto format_uint(It out, UInt value, int num_digits,
   // Buffer should be large enough to hold all digits (digits / BASE_BITS + 1).
   char buffer[num_bits<UInt>() / BASE_BITS + 1] = {};
   format_uint<BASE_BITS>(buffer, value, num_digits, upper);
-  return detail::copy_str_noinline<Char>(buffer, buffer + num_digits, out);
+  return detail::copy_noinline<Char>(buffer, buffer + num_digits, out);
 }
 
 // A converter from UTF-8 to UTF-16.
@@ -1777,23 +1698,23 @@ constexpr auto convert_float(T value) -> convert_float_result<T> {
   return static_cast<convert_float_result<T>>(value);
 }
 
-template <typename OutputIt, typename Char>
-FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n,
-                                     const fill_t<Char>& fill) -> OutputIt {
+template <typename Char, typename OutputIt>
+FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n, const fill_t& fill)
+    -> OutputIt {
   auto fill_size = fill.size();
-  if (fill_size == 1) return detail::fill_n(it, n, fill[0]);
-  auto data = fill.data();
-  for (size_t i = 0; i < n; ++i)
-    it = copy_str<Char>(data, data + fill_size, it);
+  if (fill_size == 1) return detail::fill_n(it, n, fill.template get<Char>());
+  if (const Char* data = fill.template data<Char>()) {
+    for (size_t i = 0; i < n; ++i) it = copy<Char>(data, data + fill_size, it);
+  }
   return it;
 }
 
 // Writes the output of f, padded according to format specifications in specs.
 // size: output size in code units.
 // width: output display width in (terminal) column positions.
-template <align::type align = align::left, typename OutputIt, typename Char,
+template <typename Char, align::type align = align::left, typename OutputIt,
           typename F>
-FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs<Char>& specs,
+FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs& specs,
                                 size_t size, size_t width, F&& f) -> OutputIt {
   static_assert(align == align::left || align == align::right, "");
   unsigned spec_width = to_unsigned(specs.width);
@@ -1804,31 +1725,31 @@ FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs<Char>& specs,
   size_t left_padding = padding >> shifts[specs.align];
   size_t right_padding = padding - left_padding;
   auto it = reserve(out, size + padding * specs.fill.size());
-  if (left_padding != 0) it = fill(it, left_padding, specs.fill);
+  if (left_padding != 0) it = fill<Char>(it, left_padding, specs.fill);
   it = f(it);
-  if (right_padding != 0) it = fill(it, right_padding, specs.fill);
+  if (right_padding != 0) it = fill<Char>(it, right_padding, specs.fill);
   return base_iterator(out, it);
 }
 
-template <align::type align = align::left, typename OutputIt, typename Char,
+template <typename Char, align::type align = align::left, typename OutputIt,
           typename F>
-constexpr auto write_padded(OutputIt out, const format_specs<Char>& specs,
+constexpr auto write_padded(OutputIt out, const format_specs& specs,
                             size_t size, F&& f) -> OutputIt {
-  return write_padded<align>(out, specs, size, size, f);
+  return write_padded<Char, align>(out, specs, size, size, f);
 }
 
-template <align::type align = align::left, typename Char, typename OutputIt>
+template <typename Char, align::type align = align::left, typename OutputIt>
 FMT_CONSTEXPR auto write_bytes(OutputIt out, string_view bytes,
-                               const format_specs<Char>& specs) -> OutputIt {
-  return write_padded<align>(
+                               const format_specs& specs = {}) -> OutputIt {
+  return write_padded<Char, align>(
       out, specs, bytes.size(), [bytes](reserve_iterator<OutputIt> it) {
         const char* data = bytes.data();
-        return copy_str<Char>(data, data + bytes.size(), it);
+        return copy<Char>(data, data + bytes.size(), it);
       });
 }
 
 template <typename Char, typename OutputIt, typename UIntPtr>
-auto write_ptr(OutputIt out, UIntPtr value, const format_specs<Char>* specs)
+auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs)
     -> OutputIt {
   int num_digits = count_digits<4>(value);
   auto size = to_unsigned(num_digits) + size_t(2);
@@ -1837,7 +1758,7 @@ auto write_ptr(OutputIt out, UIntPtr value, const format_specs<Char>* specs)
     *it++ = static_cast<Char>('x');
     return format_uint<4, Char>(it, value, num_digits);
   };
-  return specs ? write_padded<align::right>(out, *specs, size, write)
+  return specs ? write_padded<Char, align::right>(out, *specs, size, write)
                : base_iterator(out, write(reserve(out, size)));
 }
 
@@ -1855,17 +1776,11 @@ template <typename Char> struct find_escape_result {
   uint32_t cp;
 };
 
-template <typename Char>
-using make_unsigned_char =
-    typename conditional_t<std::is_integral<Char>::value,
-                           std::make_unsigned<Char>,
-                           type_identity<uint32_t>>::type;
-
 template <typename Char>
 auto find_escape(const Char* begin, const Char* end)
     -> find_escape_result<Char> {
   for (; begin != end; ++begin) {
-    uint32_t cp = static_cast<make_unsigned_char<Char>>(*begin);
+    uint32_t cp = static_cast<unsigned_char<Char>>(*begin);
     if (const_check(sizeof(Char) == 1) && cp >= 0x80) continue;
     if (needs_escape(cp)) return {begin, begin + 1, cp};
   }
@@ -1874,7 +1789,7 @@ auto find_escape(const Char* begin, const Char* end)
 
 inline auto find_escape(const char* begin, const char* end)
     -> find_escape_result<char> {
-  if (!is_utf8()) return find_escape<char>(begin, end);
+  if (!use_utf8()) return find_escape<char>(begin, end);
   auto result = find_escape_result<char>{end, nullptr, 0};
   for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
                      [&](uint32_t cp, string_view sv) {
@@ -1902,14 +1817,12 @@ inline auto find_escape(const char* begin, const char* end)
   }()
 
 /**
-  \rst
-  Constructs a compile-time format string from a string literal *s*.
-
-  **Example**::
-
-    // A compile-time error because 'd' is an invalid specifier for strings.
-    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
-  \endrst
+ * Constructs a compile-time format string from a string literal `s`.
+ *
+ * **Example**:
+ *
+ *     // A compile-time error because 'd' is an invalid specifier for strings.
+ *     std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
  */
 #define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string, )
 
@@ -1920,7 +1833,7 @@ auto write_codepoint(OutputIt out, char prefix, uint32_t cp) -> OutputIt {
   Char buf[width];
   fill_n(buf, width, static_cast<Char>('0'));
   format_uint<4>(buf, cp, width);
-  return copy_str<Char>(buf, buf + width, out);
+  return copy<Char>(buf, buf + width, out);
 }
 
 template <typename OutputIt, typename Char>
@@ -1971,7 +1884,7 @@ auto write_escaped_string(OutputIt out, basic_string_view<Char> str)
   auto begin = str.begin(), end = str.end();
   do {
     auto escape = find_escape(begin, end);
-    out = copy_str<Char>(begin, escape.begin, out);
+    out = copy<Char>(begin, escape.begin, out);
     begin = escape.end;
     if (!begin) break;
     out = write_escaped_cp<OutputIt, Char>(out, escape);
@@ -1998,24 +1911,23 @@ auto write_escaped_char(OutputIt out, Char v) -> OutputIt {
 
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write_char(OutputIt out, Char value,
-                              const format_specs<Char>& specs) -> OutputIt {
+                              const format_specs& specs) -> OutputIt {
   bool is_debug = specs.type == presentation_type::debug;
-  return write_padded(out, specs, 1, [=](reserve_iterator<OutputIt> it) {
+  return write_padded<Char>(out, specs, 1, [=](reserve_iterator<OutputIt> it) {
     if (is_debug) return write_escaped_char(it, value);
     *it++ = value;
     return it;
   });
 }
 template <typename Char, typename OutputIt>
-FMT_CONSTEXPR auto write(OutputIt out, Char value,
-                         const format_specs<Char>& specs, locale_ref loc = {})
-    -> OutputIt {
+FMT_CONSTEXPR auto write(OutputIt out, Char value, const format_specs& specs,
+                         locale_ref loc = {}) -> OutputIt {
   // char is formatted as unsigned char for consistency across platforms.
   using unsigned_type =
       conditional_t<std::is_same<Char, char>::value, unsigned char, unsigned>;
   return check_char_specs(specs)
-             ? write_char(out, value, specs)
-             : write(out, static_cast<unsigned_type>(value), specs, loc);
+             ? write_char<Char>(out, value, specs)
+             : write<Char>(out, static_cast<unsigned_type>(value), specs, loc);
 }
 
 // Data for write_int that doesn't depend on output iterator type. It is used to
@@ -2025,7 +1937,7 @@ template <typename Char> struct write_int_data {
   size_t padding;
 
   FMT_CONSTEXPR write_int_data(int num_digits, unsigned prefix,
-                               const format_specs<Char>& specs)
+                               const format_specs& specs)
       : size((prefix >> 24) + to_unsigned(num_digits)), padding(0) {
     if (specs.align == align::numeric) {
       auto width = to_unsigned(specs.width);
@@ -2044,10 +1956,10 @@ template <typename Char> struct write_int_data {
 //   <left-padding><prefix><numeric-padding><digits><right-padding>
 // where <digits> are written by write_digits(it).
 // prefix contains chars in three lower bytes and the size in the fourth byte.
-template <typename OutputIt, typename Char, typename W>
+template <typename Char, typename OutputIt, typename W>
 FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, int num_digits,
                                         unsigned prefix,
-                                        const format_specs<Char>& specs,
+                                        const format_specs& specs,
                                         W write_digits) -> OutputIt {
   // Slightly faster check for specs.width == 0 && specs.precision == -1.
   if ((specs.width | (specs.precision + 1)) == 0) {
@@ -2059,7 +1971,7 @@ FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, int num_digits,
     return base_iterator(out, write_digits(it));
   }
   auto data = write_int_data<Char>(num_digits, prefix, specs);
-  return write_padded<align::right>(
+  return write_padded<Char, align::right>(
       out, specs, data.size, [=](reserve_iterator<OutputIt> it) {
         for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8)
           *it++ = static_cast<Char>(p & 0xff);
@@ -2122,9 +2034,8 @@ template <typename Char> class digit_grouping {
     for (int i = 0, sep_index = static_cast<int>(separators.size() - 1);
          i < num_digits; ++i) {
       if (num_digits - i == separators[sep_index]) {
-        out =
-            copy_str<Char>(thousands_sep_.data(),
-                           thousands_sep_.data() + thousands_sep_.size(), out);
+        out = copy<Char>(thousands_sep_.data(),
+                         thousands_sep_.data() + thousands_sep_.size(), out);
         --sep_index;
       }
       *out++ = static_cast<Char>(digits[to_unsigned(i)]);
@@ -2141,37 +2052,27 @@ FMT_CONSTEXPR inline void prefix_append(unsigned& prefix, unsigned value) {
 // Writes a decimal integer with digit grouping.
 template <typename OutputIt, typename UInt, typename Char>
 auto write_int(OutputIt out, UInt value, unsigned prefix,
-               const format_specs<Char>& specs,
-               const digit_grouping<Char>& grouping) -> OutputIt {
+               const format_specs& specs, const digit_grouping<Char>& grouping)
+    -> OutputIt {
   static_assert(std::is_same<uint64_or_128_t<UInt>, UInt>::value, "");
   int num_digits = 0;
   auto buffer = memory_buffer();
   switch (specs.type) {
+  default:
+    FMT_ASSERT(false, "");
+    FMT_FALLTHROUGH;
   case presentation_type::none:
-  case presentation_type::dec: {
+  case presentation_type::dec:
     num_digits = count_digits(value);
     format_decimal<char>(appender(buffer), value, num_digits);
     break;
-  }
-  case presentation_type::hex_lower:
-  case presentation_type::hex_upper: {
-    bool upper = specs.type == presentation_type::hex_upper;
+  case presentation_type::hex:
     if (specs.alt)
-      prefix_append(prefix, unsigned(upper ? 'X' : 'x') << 8 | '0');
+      prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0');
     num_digits = count_digits<4>(value);
-    format_uint<4, char>(appender(buffer), value, num_digits, upper);
+    format_uint<4, char>(appender(buffer), value, num_digits, specs.upper);
     break;
-  }
-  case presentation_type::bin_lower:
-  case presentation_type::bin_upper: {
-    bool upper = specs.type == presentation_type::bin_upper;
-    if (specs.alt)
-      prefix_append(prefix, unsigned(upper ? 'B' : 'b') << 8 | '0');
-    num_digits = count_digits<1>(value);
-    format_uint<1, char>(appender(buffer), value, num_digits);
-    break;
-  }
-  case presentation_type::oct: {
+  case presentation_type::oct:
     num_digits = count_digits<3>(value);
     // Octal prefix '0' is counted as a digit, so only add it if precision
     // is not greater than the number of digits.
@@ -2179,16 +2080,19 @@ auto write_int(OutputIt out, UInt value, unsigned prefix,
       prefix_append(prefix, '0');
     format_uint<3, char>(appender(buffer), value, num_digits);
     break;
-  }
+  case presentation_type::bin:
+    if (specs.alt)
+      prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0');
+    num_digits = count_digits<1>(value);
+    format_uint<1, char>(appender(buffer), value, num_digits);
+    break;
   case presentation_type::chr:
-    return write_char(out, static_cast<Char>(value), specs);
-  default:
-    throw_format_error("invalid format specifier");
+    return write_char<Char>(out, static_cast<Char>(value), specs);
   }
 
   unsigned size = (prefix != 0 ? prefix >> 24 : 0) + to_unsigned(num_digits) +
                   to_unsigned(grouping.count_separators(num_digits));
-  return write_padded<align::right>(
+  return write_padded<Char, align::right>(
       out, specs, size, size, [&](reserve_iterator<OutputIt> it) {
         for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8)
           *it++ = static_cast<Char>(p & 0xff);
@@ -2197,11 +2101,11 @@ auto write_int(OutputIt out, UInt value, unsigned prefix,
 }
 
 // Writes a localized value.
-FMT_API auto write_loc(appender out, loc_value value,
-                       const format_specs<>& specs, locale_ref loc) -> bool;
-template <typename OutputIt, typename Char>
-inline auto write_loc(OutputIt, loc_value, const format_specs<Char>&,
-                      locale_ref) -> bool {
+FMT_API auto write_loc(appender out, loc_value value, const format_specs& specs,
+                       locale_ref loc) -> bool;
+template <typename OutputIt>
+inline auto write_loc(OutputIt, loc_value, const format_specs&, locale_ref)
+    -> bool {
   return false;
 }
 
@@ -2227,8 +2131,8 @@ FMT_CONSTEXPR auto make_write_int_arg(T value, sign_t sign)
 }
 
 template <typename Char = char> struct loc_writer {
-  buffer_appender<Char> out;
-  const format_specs<Char>& specs;
+  basic_appender<Char> out;
+  const format_specs& specs;
   std::basic_string<Char> sep;
   std::string grouping;
   std::basic_string<Char> decimal_point;
@@ -2249,87 +2153,86 @@ template <typename Char = char> struct loc_writer {
 
 template <typename Char, typename OutputIt, typename T>
 FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, write_int_arg<T> arg,
-                                        const format_specs<Char>& specs,
-                                        locale_ref) -> OutputIt {
+                                        const format_specs& specs, locale_ref)
+    -> OutputIt {
   static_assert(std::is_same<T, uint32_or_64_or_128_t<T>>::value, "");
   auto abs_value = arg.abs_value;
   auto prefix = arg.prefix;
   switch (specs.type) {
+  default:
+    FMT_ASSERT(false, "");
+    FMT_FALLTHROUGH;
   case presentation_type::none:
   case presentation_type::dec: {
-    auto num_digits = count_digits(abs_value);
-    return write_int(
+    int num_digits = count_digits(abs_value);
+    return write_int<Char>(
         out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
           return format_decimal<Char>(it, abs_value, num_digits).end;
         });
   }
-  case presentation_type::hex_lower:
-  case presentation_type::hex_upper: {
-    bool upper = specs.type == presentation_type::hex_upper;
+  case presentation_type::hex: {
     if (specs.alt)
-      prefix_append(prefix, unsigned(upper ? 'X' : 'x') << 8 | '0');
+      prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0');
     int num_digits = count_digits<4>(abs_value);
-    return write_int(
+    return write_int<Char>(
         out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
-          return format_uint<4, Char>(it, abs_value, num_digits, upper);
+          return format_uint<4, Char>(it, abs_value, num_digits, specs.upper);
         });
   }
-  case presentation_type::bin_lower:
-  case presentation_type::bin_upper: {
-    bool upper = specs.type == presentation_type::bin_upper;
-    if (specs.alt)
-      prefix_append(prefix, unsigned(upper ? 'B' : 'b') << 8 | '0');
-    int num_digits = count_digits<1>(abs_value);
-    return write_int(out, num_digits, prefix, specs,
-                     [=](reserve_iterator<OutputIt> it) {
-                       return format_uint<1, Char>(it, abs_value, num_digits);
-                     });
-  }
   case presentation_type::oct: {
     int num_digits = count_digits<3>(abs_value);
     // Octal prefix '0' is counted as a digit, so only add it if precision
     // is not greater than the number of digits.
     if (specs.alt && specs.precision <= num_digits && abs_value != 0)
       prefix_append(prefix, '0');
-    return write_int(out, num_digits, prefix, specs,
-                     [=](reserve_iterator<OutputIt> it) {
-                       return format_uint<3, Char>(it, abs_value, num_digits);
-                     });
+    return write_int<Char>(
+        out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
+          return format_uint<3, Char>(it, abs_value, num_digits);
+        });
+  }
+  case presentation_type::bin: {
+    if (specs.alt)
+      prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0');
+    int num_digits = count_digits<1>(abs_value);
+    return write_int<Char>(
+        out, num_digits, prefix, specs, [=](reserve_iterator<OutputIt> it) {
+          return format_uint<1, Char>(it, abs_value, num_digits);
+        });
   }
   case presentation_type::chr:
-    return write_char(out, static_cast<Char>(abs_value), specs);
-  default:
-    throw_format_error("invalid format specifier");
+    return write_char<Char>(out, static_cast<Char>(abs_value), specs);
   }
-  return out;
 }
 template <typename Char, typename OutputIt, typename T>
-FMT_CONSTEXPR FMT_NOINLINE auto write_int_noinline(
-    OutputIt out, write_int_arg<T> arg, const format_specs<Char>& specs,
-    locale_ref loc) -> OutputIt {
-  return write_int(out, arg, specs, loc);
+FMT_CONSTEXPR FMT_NOINLINE auto write_int_noinline(OutputIt out,
+                                                   write_int_arg<T> arg,
+                                                   const format_specs& specs,
+                                                   locale_ref loc) -> OutputIt {
+  return write_int<Char>(out, arg, specs, loc);
 }
-template <typename Char, typename OutputIt, typename T,
+template <typename Char, typename T,
           FMT_ENABLE_IF(is_integral<T>::value &&
                         !std::is_same<T, bool>::value &&
-                        std::is_same<OutputIt, buffer_appender<Char>>::value)>
-FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value,
-                                    const format_specs<Char>& specs,
-                                    locale_ref loc) -> OutputIt {
+                        !std::is_same<T, Char>::value)>
+FMT_CONSTEXPR FMT_INLINE auto write(basic_appender<Char> out, T value,
+                                    const format_specs& specs, locale_ref loc)
+    -> basic_appender<Char> {
   if (specs.localized && write_loc(out, value, specs, loc)) return out;
-  return write_int_noinline(out, make_write_int_arg(value, specs.sign), specs,
-                            loc);
+  return write_int_noinline<Char>(out, make_write_int_arg(value, specs.sign),
+                                  specs, loc);
 }
 // An inlined version of write used in format string compilation.
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_integral<T>::value &&
                         !std::is_same<T, bool>::value &&
-                        !std::is_same<OutputIt, buffer_appender<Char>>::value)>
+                        !std::is_same<T, Char>::value &&
+                        !std::is_same<OutputIt, basic_appender<Char>>::value)>
 FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value,
-                                    const format_specs<Char>& specs,
-                                    locale_ref loc) -> OutputIt {
+                                    const format_specs& specs, locale_ref loc)
+    -> OutputIt {
   if (specs.localized && write_loc(out, value, specs, loc)) return out;
-  return write_int(out, make_write_int_arg(value, specs.sign), specs, loc);
+  return write_int<Char>(out, make_write_int_arg(value, specs.sign), specs,
+                         loc);
 }
 
 // An output iterator that counts the number of objects written to it and
@@ -2374,40 +2277,41 @@ class counting_iterator {
 
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
-                         const format_specs<Char>& specs) -> OutputIt {
+                         const format_specs& specs) -> OutputIt {
   auto data = s.data();
   auto size = s.size();
   if (specs.precision >= 0 && to_unsigned(specs.precision) < size)
     size = code_point_index(s, to_unsigned(specs.precision));
   bool is_debug = specs.type == presentation_type::debug;
   size_t width = 0;
+
+  if (is_debug) size = write_escaped_string(counting_iterator{}, s).count();
+
   if (specs.width != 0) {
     if (is_debug)
-      width = write_escaped_string(counting_iterator{}, s).count();
+      width = size;
     else
       width = compute_width(basic_string_view<Char>(data, size));
   }
-  return write_padded(out, specs, size, width,
-                      [=](reserve_iterator<OutputIt> it) {
-                        if (is_debug) return write_escaped_string(it, s);
-                        return copy_str<Char>(data, data + size, it);
-                      });
+  return write_padded<Char>(out, specs, size, width,
+                            [=](reserve_iterator<OutputIt> it) {
+                              if (is_debug) return write_escaped_string(it, s);
+                              return copy<Char>(data, data + size, it);
+                            });
 }
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out,
                          basic_string_view<type_identity_t<Char>> s,
-                         const format_specs<Char>& specs, locale_ref)
-    -> OutputIt {
-  return write(out, s, specs);
+                         const format_specs& specs, locale_ref) -> OutputIt {
+  return write<Char>(out, s, specs);
 }
 template <typename Char, typename OutputIt>
-FMT_CONSTEXPR auto write(OutputIt out, const Char* s,
-                         const format_specs<Char>& specs, locale_ref)
-    -> OutputIt {
+FMT_CONSTEXPR auto write(OutputIt out, const Char* s, const format_specs& specs,
+                         locale_ref) -> OutputIt {
   if (specs.type == presentation_type::pointer)
     return write_ptr<Char>(out, bit_cast<uintptr_t>(s), &specs);
-  if (!s) throw_format_error("string pointer is null");
-  return write(out, basic_string_view<Char>(s), specs, {});
+  if (!s) report_error("string pointer is null");
+  return write<Char>(out, basic_string_view<Char>(s), specs, {});
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -2421,21 +2325,19 @@ FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
   if (negative) abs_value = ~abs_value + 1;
   int num_digits = count_digits(abs_value);
   auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
-  auto it = reserve(out, size);
-  if (auto ptr = to_pointer<Char>(it, size)) {
+  if (auto ptr = to_pointer<Char>(out, size)) {
     if (negative) *ptr++ = static_cast<Char>('-');
     format_decimal<Char>(ptr, abs_value, num_digits);
     return out;
   }
-  if (negative) *it++ = static_cast<Char>('-');
-  it = format_decimal<Char>(it, abs_value, num_digits).end;
-  return base_iterator(out, it);
+  if (negative) *out++ = static_cast<Char>('-');
+  return format_decimal<Char>(out, abs_value, num_digits).end;
 }
 
 // DEPRECATED!
 template <typename Char>
 FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
-                               format_specs<Char>& specs) -> const Char* {
+                               format_specs& specs) -> const Char* {
   FMT_ASSERT(begin != end, "");
   auto align = align::none;
   auto p = begin + code_point_length(begin);
@@ -2457,10 +2359,10 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
         auto c = *begin;
         if (c == '}') return begin;
         if (c == '{') {
-          throw_format_error("invalid fill character '{'");
+          report_error("invalid fill character '{'");
           return begin;
         }
-        specs.fill = {begin, to_unsigned(p - begin)};
+        specs.fill = basic_string_view<Char>(begin, to_unsigned(p - begin));
         begin = p + 1;
       } else {
         ++begin;
@@ -2479,58 +2381,40 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
 enum class float_format : unsigned char {
   general,  // General: exponent notation or fixed point based on magnitude.
   exp,      // Exponent notation with the default precision of 6, e.g. 1.2e-3.
-  fixed,    // Fixed point with the default precision of 6, e.g. 0.0012.
-  hex
+  fixed     // Fixed point with the default precision of 6, e.g. 0.0012.
 };
 
 struct float_specs {
   int precision;
   float_format format : 8;
   sign_t sign : 8;
-  bool upper : 1;
   bool locale : 1;
   bool binary32 : 1;
   bool showpoint : 1;
 };
 
-template <typename Char>
-FMT_CONSTEXPR auto parse_float_type_spec(const format_specs<Char>& specs)
+// DEPRECATED!
+FMT_CONSTEXPR inline auto parse_float_type_spec(const format_specs& specs)
     -> float_specs {
   auto result = float_specs();
   result.showpoint = specs.alt;
   result.locale = specs.localized;
   switch (specs.type) {
+  default:
+    FMT_FALLTHROUGH;
   case presentation_type::none:
     result.format = float_format::general;
     break;
-  case presentation_type::general_upper:
-    result.upper = true;
-    FMT_FALLTHROUGH;
-  case presentation_type::general_lower:
-    result.format = float_format::general;
-    break;
-  case presentation_type::exp_upper:
-    result.upper = true;
-    FMT_FALLTHROUGH;
-  case presentation_type::exp_lower:
+  case presentation_type::exp:
     result.format = float_format::exp;
     result.showpoint |= specs.precision != 0;
     break;
-  case presentation_type::fixed_upper:
-    result.upper = true;
-    FMT_FALLTHROUGH;
-  case presentation_type::fixed_lower:
+  case presentation_type::fixed:
     result.format = float_format::fixed;
     result.showpoint |= specs.precision != 0;
     break;
-  case presentation_type::hexfloat_upper:
-    result.upper = true;
-    FMT_FALLTHROUGH;
-  case presentation_type::hexfloat_lower:
-    result.format = float_format::hex;
-    break;
-  default:
-    throw_format_error("invalid format specifier");
+  case presentation_type::general:
+    result.format = float_format::general;
     break;
   }
   return result;
@@ -2538,21 +2422,21 @@ FMT_CONSTEXPR auto parse_float_type_spec(const format_specs<Char>& specs)
 
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isnan,
-                                     format_specs<Char> specs,
-                                     const float_specs& fspecs) -> OutputIt {
+                                     format_specs specs, sign_t sign)
+    -> OutputIt {
   auto str =
-      isnan ? (fspecs.upper ? "NAN" : "nan") : (fspecs.upper ? "INF" : "inf");
+      isnan ? (specs.upper ? "NAN" : "nan") : (specs.upper ? "INF" : "inf");
   constexpr size_t str_size = 3;
-  auto sign = fspecs.sign;
   auto size = str_size + (sign ? 1 : 0);
   // Replace '0'-padding with space for non-finite values.
   const bool is_zero_fill =
-      specs.fill.size() == 1 && *specs.fill.data() == static_cast<Char>('0');
-  if (is_zero_fill) specs.fill[0] = static_cast<Char>(' ');
-  return write_padded(out, specs, size, [=](reserve_iterator<OutputIt> it) {
-    if (sign) *it++ = detail::sign<Char>(sign);
-    return copy_str<Char>(str, str + str_size, it);
-  });
+      specs.fill.size() == 1 && specs.fill.template get<Char>() == '0';
+  if (is_zero_fill) specs.fill = ' ';
+  return write_padded<Char>(out, specs, size,
+                            [=](reserve_iterator<OutputIt> it) {
+                              if (sign) *it++ = detail::sign<Char>(sign);
+                              return copy<Char>(str, str + str_size, it);
+                            });
 }
 
 // A decimal floating-point number significand * pow(10, exp).
@@ -2573,7 +2457,7 @@ inline auto get_significand_size(const dragonbox::decimal_fp<T>& f) -> int {
 template <typename Char, typename OutputIt>
 constexpr auto write_significand(OutputIt out, const char* significand,
                                  int significand_size) -> OutputIt {
-  return copy_str<Char>(significand, significand + significand_size, out);
+  return copy<Char>(significand, significand + significand_size, out);
 }
 template <typename Char, typename OutputIt, typename UInt>
 inline auto write_significand(OutputIt out, UInt significand,
@@ -2626,19 +2510,19 @@ inline auto write_significand(OutputIt out, UInt significand,
   Char buffer[digits10<UInt>() + 2];
   auto end = write_significand(buffer, significand, significand_size,
                                integral_size, decimal_point);
-  return detail::copy_str_noinline<Char>(buffer, end, out);
+  return detail::copy_noinline<Char>(buffer, end, out);
 }
 
 template <typename OutputIt, typename Char>
 FMT_CONSTEXPR auto write_significand(OutputIt out, const char* significand,
                                      int significand_size, int integral_size,
                                      Char decimal_point) -> OutputIt {
-  out = detail::copy_str_noinline<Char>(significand,
-                                        significand + integral_size, out);
+  out = detail::copy_noinline<Char>(significand, significand + integral_size,
+                                    out);
   if (!decimal_point) return out;
   *out++ = decimal_point;
-  return detail::copy_str_noinline<Char>(significand + integral_size,
-                                         significand + significand_size, out);
+  return detail::copy_noinline<Char>(significand + integral_size,
+                                     significand + significand_size, out);
 }
 
 template <typename OutputIt, typename Char, typename T, typename Grouping>
@@ -2651,18 +2535,18 @@ FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand,
                              decimal_point);
   }
   auto buffer = basic_memory_buffer<Char>();
-  write_significand(buffer_appender<Char>(buffer), significand,
-                    significand_size, integral_size, decimal_point);
+  write_significand(basic_appender<Char>(buffer), significand, significand_size,
+                    integral_size, decimal_point);
   grouping.apply(
       out, basic_string_view<Char>(buffer.data(), to_unsigned(integral_size)));
-  return detail::copy_str_noinline<Char>(buffer.data() + integral_size,
-                                         buffer.end(), out);
+  return detail::copy_noinline<Char>(buffer.data() + integral_size,
+                                     buffer.end(), out);
 }
 
-template <typename OutputIt, typename DecimalFP, typename Char,
+template <typename Char, typename OutputIt, typename DecimalFP,
           typename Grouping = digit_grouping<Char>>
 FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
-                                    const format_specs<Char>& specs,
+                                    const format_specs& specs,
                                     float_specs fspecs, locale_ref loc)
     -> OutputIt {
   auto significand = f.significand;
@@ -2699,7 +2583,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
     if (abs_output_exp >= 100) exp_digits = abs_output_exp >= 1000 ? 4 : 3;
 
     size += to_unsigned((decimal_point ? 1 : 0) + 2 + exp_digits);
-    char exp_char = fspecs.upper ? 'E' : 'e';
+    char exp_char = specs.upper ? 'E' : 'e';
     auto write = [=](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       // Insert a decimal point after the first digit and add an exponent.
@@ -2709,8 +2593,9 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
       *it++ = static_cast<Char>(exp_char);
       return write_exponent<Char>(output_exp, it);
     };
-    return specs.width > 0 ? write_padded<align::right>(out, specs, size, write)
-                           : base_iterator(out, write(reserve(out, size)));
+    return specs.width > 0
+               ? write_padded<Char, align::right>(out, specs, size, write)
+               : base_iterator(out, write(reserve(out, size)));
   }
 
   int exp = f.exponent + significand_size;
@@ -2726,7 +2611,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
     }
     auto grouping = Grouping(loc, fspecs.locale);
     size += to_unsigned(grouping.count_separators(exp));
-    return write_padded<align::right>(out, specs, size, [&](iterator it) {
+    return write_padded<Char, align::right>(out, specs, size, [&](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand<Char>(it, significand, significand_size,
                                    f.exponent, grouping);
@@ -2740,7 +2625,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
     size += 1 + to_unsigned(num_zeros > 0 ? num_zeros : 0);
     auto grouping = Grouping(loc, fspecs.locale);
     size += to_unsigned(grouping.count_separators(exp));
-    return write_padded<align::right>(out, specs, size, [&](iterator it) {
+    return write_padded<Char, align::right>(out, specs, size, [&](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand(it, significand, significand_size, exp,
                              decimal_point, grouping);
@@ -2755,7 +2640,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
   }
   bool pointy = num_zeros != 0 || significand_size != 0 || fspecs.showpoint;
   size += 1 + (pointy ? 1 : 0) + to_unsigned(num_zeros);
-  return write_padded<align::right>(out, specs, size, [&](iterator it) {
+  return write_padded<Char, align::right>(out, specs, size, [&](iterator it) {
     if (sign) *it++ = detail::sign<Char>(sign);
     *it++ = zero;
     if (!pointy) return it;
@@ -2779,22 +2664,21 @@ template <typename Char> class fallback_digit_grouping {
   }
 };
 
-template <typename OutputIt, typename DecimalFP, typename Char>
+template <typename Char, typename OutputIt, typename DecimalFP>
 FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& f,
-                                 const format_specs<Char>& specs,
-                                 float_specs fspecs, locale_ref loc)
-    -> OutputIt {
+                                 const format_specs& specs, float_specs fspecs,
+                                 locale_ref loc) -> OutputIt {
   if (is_constant_evaluated()) {
-    return do_write_float<OutputIt, DecimalFP, Char,
+    return do_write_float<Char, OutputIt, DecimalFP,
                           fallback_digit_grouping<Char>>(out, f, specs, fspecs,
                                                          loc);
   } else {
-    return do_write_float(out, f, specs, fspecs, loc);
+    return do_write_float<Char>(out, f, specs, fspecs, loc);
   }
 }
 
 template <typename T> constexpr auto isnan(T value) -> bool {
-  return !(value >= value);  // std::isnan doesn't support __float128.
+  return value != value;  // std::isnan doesn't support __float128.
 }
 
 template <typename T, typename Enable = void>
@@ -2940,7 +2824,7 @@ class bigint {
     auto size = other.bigits_.size();
     bigits_.resize(size);
     auto data = other.bigits_.data();
-    copy_str<bigit>(data, data + size, bigits_.data());
+    copy<bigit>(data, data + size, bigits_.data());
     exp_ = other.exp_;
   }
 
@@ -3076,7 +2960,7 @@ class bigint {
     bigits_.resize(to_unsigned(num_bigits + exp_difference));
     for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
       bigits_[j] = bigits_[i];
-    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0u);
+    memset(bigits_.data(), 0, to_unsigned(exp_difference) * sizeof(bigit));
     exp_ -= exp_difference;
   }
 
@@ -3201,8 +3085,11 @@ FMT_CONSTEXPR20 inline void format_dragon(basic_fp<uint128_t> value,
   // Generate the given number of digits.
   exp10 -= num_digits - 1;
   if (num_digits <= 0) {
-    denominator *= 10;
-    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
+    auto digit = '0';
+    if (num_digits == 0) {
+      denominator *= 10;
+      digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
+    }
     buf.push_back(digit);
     return;
   }
@@ -3239,8 +3126,8 @@ FMT_CONSTEXPR20 inline void format_dragon(basic_fp<uint128_t> value,
 
 // Formats a floating-point number using the hexfloat format.
 template <typename Float, FMT_ENABLE_IF(!is_double_double<Float>::value)>
-FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision,
-                                     float_specs specs, buffer<char>& buf) {
+FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
+                                     buffer<char>& buf) {
   // float is passed as double to reduce the number of instantiations and to
   // simplify implementation.
   static_assert(!std::is_same<Float, float>::value, "");
@@ -3268,8 +3155,8 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision,
   if (leading_xdigit > 1) f.e -= (32 - countl_zero(leading_xdigit) - 1);
 
   int print_xdigits = num_xdigits - 1;
-  if (precision >= 0 && print_xdigits > precision) {
-    const int shift = ((print_xdigits - precision - 1) * 4);
+  if (specs.precision >= 0 && print_xdigits > specs.precision) {
+    const int shift = ((print_xdigits - specs.precision - 1) * 4);
     const auto mask = carrier_uint(0xF) << shift;
     const auto v = static_cast<uint32_t>((f.f & mask) >> shift);
 
@@ -3288,7 +3175,7 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision,
       }
     }
 
-    print_xdigits = precision;
+    print_xdigits = specs.precision;
   }
 
   char xdigits[num_bits<carrier_uint>() / 4];
@@ -3301,10 +3188,10 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision,
   buf.push_back('0');
   buf.push_back(specs.upper ? 'X' : 'x');
   buf.push_back(xdigits[0]);
-  if (specs.showpoint || print_xdigits > 0 || print_xdigits < precision)
+  if (specs.alt || print_xdigits > 0 || print_xdigits < specs.precision)
     buf.push_back('.');
   buf.append(xdigits + 1, xdigits + 1 + print_xdigits);
-  for (; print_xdigits < precision; ++print_xdigits) buf.push_back('0');
+  for (; print_xdigits < specs.precision; ++print_xdigits) buf.push_back('0');
 
   buf.push_back(specs.upper ? 'P' : 'p');
 
@@ -3320,9 +3207,9 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision,
 }
 
 template <typename Float, FMT_ENABLE_IF(is_double_double<Float>::value)>
-FMT_CONSTEXPR20 void format_hexfloat(Float value, int precision,
-                                     float_specs specs, buffer<char>& buf) {
-  format_hexfloat(static_cast<double>(value), precision, specs, buf);
+FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs,
+                                     buffer<char>& buf) {
+  format_hexfloat(static_cast<double>(value), specs, buf);
 }
 
 constexpr auto fractional_part_rounding_thresholds(int index) -> uint32_t {
@@ -3374,11 +3261,11 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs,
     // Use Dragonbox for the shortest format.
     if (specs.binary32) {
       auto dec = dragonbox::to_decimal(static_cast<float>(value));
-      write<char>(buffer_appender<char>(buf), dec.significand);
+      write<char>(appender(buf), dec.significand);
       return dec.exponent;
     }
     auto dec = dragonbox::to_decimal(static_cast<double>(value));
-    write<char>(buffer_appender<char>(buf), dec.significand);
+    write<char>(appender(buf), dec.significand);
     return dec.exponent;
   } else {
     // Extract significand bits and exponent bits.
@@ -3645,97 +3532,101 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs,
   }
   return exp;
 }
+
 template <typename Char, typename OutputIt, typename T>
-FMT_CONSTEXPR20 auto write_float(OutputIt out, T value,
-                                 format_specs<Char> specs, locale_ref loc)
-    -> OutputIt {
-  float_specs fspecs = parse_float_type_spec(specs);
-  fspecs.sign = specs.sign;
+FMT_CONSTEXPR20 auto write_float(OutputIt out, T value, format_specs specs,
+                                 locale_ref loc) -> OutputIt {
+  sign_t sign = specs.sign;
   if (detail::signbit(value)) {  // value < 0 is false for NaN so use signbit.
-    fspecs.sign = sign::minus;
+    sign = sign::minus;
     value = -value;
-  } else if (fspecs.sign == sign::minus) {
-    fspecs.sign = sign::none;
+  } else if (sign == sign::minus) {
+    sign = sign::none;
   }
 
   if (!detail::isfinite(value))
-    return write_nonfinite(out, detail::isnan(value), specs, fspecs);
+    return write_nonfinite<Char>(out, detail::isnan(value), specs, sign);
 
-  if (specs.align == align::numeric && fspecs.sign) {
+  if (specs.align == align::numeric && sign) {
     auto it = reserve(out, 1);
-    *it++ = detail::sign<Char>(fspecs.sign);
+    *it++ = detail::sign<Char>(sign);
     out = base_iterator(out, it);
-    fspecs.sign = sign::none;
+    sign = sign::none;
     if (specs.width != 0) --specs.width;
   }
 
   memory_buffer buffer;
-  if (fspecs.format == float_format::hex) {
-    if (fspecs.sign) buffer.push_back(detail::sign<char>(fspecs.sign));
-    format_hexfloat(convert_float(value), specs.precision, fspecs, buffer);
-    return write_bytes<align::right>(out, {buffer.data(), buffer.size()},
-                                     specs);
+  if (specs.type == presentation_type::hexfloat) {
+    if (sign) buffer.push_back(detail::sign<char>(sign));
+    format_hexfloat(convert_float(value), specs, buffer);
+    return write_bytes<Char, align::right>(out, {buffer.data(), buffer.size()},
+                                           specs);
   }
+
   int precision = specs.precision >= 0 || specs.type == presentation_type::none
                       ? specs.precision
                       : 6;
-  if (fspecs.format == float_format::exp) {
+  if (specs.type == presentation_type::exp) {
     if (precision == max_value<int>())
-      throw_format_error("number is too big");
+      report_error("number is too big");
     else
       ++precision;
-  } else if (fspecs.format != float_format::fixed && precision == 0) {
+  } else if (specs.type != presentation_type::fixed && precision == 0) {
     precision = 1;
   }
+  float_specs fspecs = parse_float_type_spec(specs);
+  fspecs.sign = sign;
   if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
   int exp = format_float(convert_float(value), precision, fspecs, buffer);
   fspecs.precision = precision;
   auto f = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
-  return write_float(out, f, specs, fspecs, loc);
+  return write_float<Char>(out, f, specs, fspecs, loc);
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_floating_point<T>::value)>
-FMT_CONSTEXPR20 auto write(OutputIt out, T value, format_specs<Char> specs,
+FMT_CONSTEXPR20 auto write(OutputIt out, T value, format_specs specs,
                            locale_ref loc = {}) -> OutputIt {
   if (const_check(!is_supported_floating_point(value))) return out;
   return specs.localized && write_loc(out, value, specs, loc)
              ? out
-             : write_float(out, value, specs, loc);
+             : write_float<Char>(out, value, specs, loc);
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_fast_float<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
-  if (is_constant_evaluated()) return write(out, value, format_specs<Char>());
+  if (is_constant_evaluated()) return write<Char>(out, value, format_specs());
   if (const_check(!is_supported_floating_point(value))) return out;
 
-  auto fspecs = float_specs();
+  auto sign = sign_t::none;
   if (detail::signbit(value)) {
-    fspecs.sign = sign::minus;
+    sign = sign::minus;
     value = -value;
   }
 
-  constexpr auto specs = format_specs<Char>();
+  constexpr auto specs = format_specs();
   using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
   using floaty_uint = typename dragonbox::float_info<floaty>::carrier_uint;
   floaty_uint mask = exponent_mask<floaty>();
   if ((bit_cast<floaty_uint>(value) & mask) == mask)
-    return write_nonfinite(out, std::isnan(value), specs, fspecs);
+    return write_nonfinite<Char>(out, std::isnan(value), specs, sign);
 
+  auto fspecs = float_specs();
+  fspecs.sign = sign;
   auto dec = dragonbox::to_decimal(static_cast<floaty>(value));
-  return write_float(out, dec, specs, fspecs, {});
+  return write_float<Char>(out, dec, specs, fspecs, {});
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_floating_point<T>::value &&
                         !is_fast_float<T>::value)>
 inline auto write(OutputIt out, T value) -> OutputIt {
-  return write(out, value, format_specs<Char>());
+  return write<Char>(out, value, format_specs());
 }
 
 template <typename Char, typename OutputIt>
-auto write(OutputIt out, monostate, format_specs<Char> = {}, locale_ref = {})
+auto write(OutputIt out, monostate, format_specs = {}, locale_ref = {})
     -> OutputIt {
   FMT_ASSERT(false, "");
   return out;
@@ -3744,13 +3635,11 @@ auto write(OutputIt out, monostate, format_specs<Char> = {}, locale_ref = {})
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> value)
     -> OutputIt {
-  auto it = reserve(out, value.size());
-  it = copy_str_noinline<Char>(value.begin(), value.end(), it);
-  return base_iterator(out, it);
+  return copy_noinline<Char>(value.begin(), value.end(), out);
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(is_string<T>::value)>
+          FMT_ENABLE_IF(has_to_string_view<T>::value)>
 constexpr auto write(OutputIt out, const T& value) -> OutputIt {
   return write<Char>(out, to_string_view(value));
 }
@@ -3769,13 +3658,12 @@ FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(std::is_same<T, bool>::value)>
-FMT_CONSTEXPR auto write(OutputIt out, T value,
-                         const format_specs<Char>& specs = {}, locale_ref = {})
-    -> OutputIt {
+FMT_CONSTEXPR auto write(OutputIt out, T value, const format_specs& specs = {},
+                         locale_ref = {}) -> OutputIt {
   return specs.type != presentation_type::none &&
                  specs.type != presentation_type::string
-             ? write(out, value ? 1 : 0, specs, {})
-             : write_bytes(out, value ? "true" : "false", specs);
+             ? write<Char>(out, value ? 1 : 0, specs, {})
+             : write_bytes<Char>(out, value ? "true" : "false", specs);
 }
 
 template <typename Char, typename OutputIt>
@@ -3788,13 +3676,13 @@ FMT_CONSTEXPR auto write(OutputIt out, Char value) -> OutputIt {
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR20 auto write(OutputIt out, const Char* value) -> OutputIt {
   if (value) return write(out, basic_string_view<Char>(value));
-  throw_format_error("string pointer is null");
+  report_error("string pointer is null");
   return out;
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(std::is_same<T, void>::value)>
-auto write(OutputIt out, const T* value, const format_specs<Char>& specs = {},
+auto write(OutputIt out, const T* value, const format_specs& specs = {},
            locale_ref = {}) -> OutputIt {
   return write_ptr<Char>(out, bit_cast<uintptr_t>(value), &specs);
 }
@@ -3803,7 +3691,7 @@ auto write(OutputIt out, const T* value, const format_specs<Char>& specs = {},
 template <typename Char, typename OutputIt, typename T,
           typename Context = basic_format_context<OutputIt, Char>>
 FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t<
-    std::is_class<T>::value && !is_string<T>::value &&
+    std::is_class<T>::value && !has_to_string_view<T>::value &&
         !is_floating_point<T>::value && !std::is_same<T, Char>::value &&
         !std::is_same<T, remove_cvref_t<decltype(arg_mapper<Context>().map(
                              value))>>::value,
@@ -3814,7 +3702,9 @@ FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t<
 template <typename Char, typename OutputIt, typename T,
           typename Context = basic_format_context<OutputIt, Char>>
 FMT_CONSTEXPR auto write(OutputIt out, const T& value)
-    -> enable_if_t<mapped_type_constant<T, Context>::value == type::custom_type,
+    -> enable_if_t<mapped_type_constant<T, Context>::value ==
+                           type::custom_type &&
+                       !std::is_fundamental<T>::value,
                    OutputIt> {
   auto formatter = typename Context::template formatter_type<T>();
   auto parse_ctx = typename Context::parse_context_type({});
@@ -3826,8 +3716,8 @@ FMT_CONSTEXPR auto write(OutputIt out, const T& value)
 // An argument visitor that formats the argument and writes it via the output
 // iterator. It's a class and not a generic lambda for compatibility with C++11.
 template <typename Char> struct default_arg_formatter {
-  using iterator = buffer_appender<Char>;
-  using context = buffer_context<Char>;
+  using iterator = basic_appender<Char>;
+  using context = buffered_context<Char>;
 
   iterator out;
   basic_format_args<context> args;
@@ -3845,16 +3735,16 @@ template <typename Char> struct default_arg_formatter {
 };
 
 template <typename Char> struct arg_formatter {
-  using iterator = buffer_appender<Char>;
-  using context = buffer_context<Char>;
+  using iterator = basic_appender<Char>;
+  using context = buffered_context<Char>;
 
   iterator out;
-  const format_specs<Char>& specs;
+  const format_specs& specs;
   locale_ref locale;
 
   template <typename T>
   FMT_CONSTEXPR FMT_INLINE auto operator()(T value) -> iterator {
-    return detail::write(out, value, specs, locale);
+    return detail::write<Char>(out, value, specs, locale);
   }
   auto operator()(typename basic_format_arg<context>::handle) -> iterator {
     // User-defined types are handled separately because they require access
@@ -3866,13 +3756,13 @@ template <typename Char> struct arg_formatter {
 struct width_checker {
   template <typename T, FMT_ENABLE_IF(is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T value) -> unsigned long long {
-    if (is_negative(value)) throw_format_error("negative width");
+    if (is_negative(value)) report_error("negative width");
     return static_cast<unsigned long long>(value);
   }
 
   template <typename T, FMT_ENABLE_IF(!is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T) -> unsigned long long {
-    throw_format_error("width is not integer");
+    report_error("width is not integer");
     return 0;
   }
 };
@@ -3880,13 +3770,13 @@ struct width_checker {
 struct precision_checker {
   template <typename T, FMT_ENABLE_IF(is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T value) -> unsigned long long {
-    if (is_negative(value)) throw_format_error("negative precision");
+    if (is_negative(value)) report_error("negative precision");
     return static_cast<unsigned long long>(value);
   }
 
   template <typename T, FMT_ENABLE_IF(!is_integer<T>::value)>
   FMT_CONSTEXPR auto operator()(T) -> unsigned long long {
-    throw_format_error("precision is not integer");
+    report_error("precision is not integer");
     return 0;
   }
 };
@@ -3894,15 +3784,14 @@ struct precision_checker {
 template <typename Handler, typename FormatArg>
 FMT_CONSTEXPR auto get_dynamic_spec(FormatArg arg) -> int {
   unsigned long long value = arg.visit(Handler());
-  if (value > to_unsigned(max_value<int>()))
-    throw_format_error("number is too big");
+  if (value > to_unsigned(max_value<int>())) report_error("number is too big");
   return static_cast<int>(value);
 }
 
 template <typename Context, typename ID>
 FMT_CONSTEXPR auto get_arg(Context& ctx, ID id) -> decltype(ctx.arg(id)) {
   auto arg = ctx.arg(id);
-  if (!arg) ctx.on_error("argument not found");
+  if (!arg) report_error("argument not found");
   return arg;
 }
 
@@ -3962,7 +3851,7 @@ template <typename Char> struct udl_arg {
 
 template <typename Locale, typename Char>
 auto vformat(const Locale& loc, basic_string_view<Char> fmt,
-             basic_format_args<buffer_context<type_identity_t<Char>>> args)
+             typename detail::vformat_args<Char>::type args)
     -> std::basic_string<Char> {
   auto buf = basic_memory_buffer<Char>();
   detail::vformat_to(buf, fmt, args, detail::locale_ref(loc));
@@ -3974,29 +3863,29 @@ using format_func = void (*)(detail::buffer<char>&, int, const char*);
 FMT_API void format_error_code(buffer<char>& out, int error_code,
                                string_view message) noexcept;
 
+using fmt::report_error;
 FMT_API void report_error(format_func func, int error_code,
                           const char* message) noexcept;
 }  // namespace detail
 
+FMT_BEGIN_EXPORT
 FMT_API auto vsystem_error(int error_code, string_view format_str,
                            format_args args) -> std::system_error;
 
 /**
-  \rst
-  Constructs :class:`std::system_error` with a message formatted with
-  ``fmt::format(fmt, args...)``.
-  *error_code* is a system error code as given by ``errno``.
-
-  **Example**::
-
-    // This throws std::system_error with the description
-    //   cannot open file 'madeup': No such file or directory
-    // or similar (system message may vary).
-    const char* filename = "madeup";
-    std::FILE* file = std::fopen(filename, "r");
-    if (!file)
-      throw fmt::system_error(errno, "cannot open file '{}'", filename);
-  \endrst
+ * Constructs `std::system_error` with a message formatted with
+ * `fmt::format(fmt, args...)`.
+ * `error_code` is a system error code as given by `errno`.
+ *
+ * **Example**:
+ *
+ *     // This throws std::system_error with the description
+ *     //   cannot open file 'madeup': No such file or directory
+ *     // or similar (system message may vary).
+ *     const char* filename = "madeup";
+ *     std::FILE* file = std::fopen(filename, "r");
+ *     if (!file)
+ *       throw fmt::system_error(errno, "cannot open file '{}'", filename);
  */
 template <typename... T>
 auto system_error(int error_code, format_string<T...> fmt, T&&... args)
@@ -4005,20 +3894,17 @@ auto system_error(int error_code, format_string<T...> fmt, T&&... args)
 }
 
 /**
-  \rst
-  Formats an error message for an error returned by an operating system or a
-  language runtime, for example a file opening error, and writes it to *out*.
-  The format is the same as the one used by ``std::system_error(ec, message)``
-  where ``ec`` is ``std::error_code(error_code, std::generic_category()})``.
-  It is implementation-defined but normally looks like:
-
-  .. parsed-literal::
-     *<message>*: *<system-message>*
-
-  where *<message>* is the passed message and *<system-message>* is the system
-  message corresponding to the error code.
-  *error_code* is a system error code as given by ``errno``.
-  \endrst
+ * Formats an error message for an error returned by an operating system or a
+ * language runtime, for example a file opening error, and writes it to `out`.
+ * The format is the same as the one used by `std::system_error(ec, message)`
+ * where `ec` is `std::error_code(error_code, std::generic_category())`.
+ * It is implementation-defined but normally looks like:
+ *
+ *     <message>: <system-message>
+ *
+ * where `<message>` is the passed message and `<system-message>` is the system
+ * message corresponding to the error code.
+ * `error_code` is a system error code as given by `errno`.
  */
 FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
                                  const char* message) noexcept;
@@ -4027,7 +3913,7 @@ FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
 // Can be used to report errors from destructors.
 FMT_API void report_system_error(int error_code, const char* message) noexcept;
 
-/** Fast integer formatter. */
+/// A fast integer formatter.
 class format_int {
  private:
   // Buffer should be large enough to hold all digits (digits10 + 1),
@@ -4036,12 +3922,14 @@ class format_int {
   mutable char buffer_[buffer_size];
   char* str_;
 
-  template <typename UInt> auto format_unsigned(UInt value) -> char* {
+  template <typename UInt>
+  FMT_CONSTEXPR20 auto format_unsigned(UInt value) -> char* {
     auto n = static_cast<detail::uint32_or_64_or_128_t<UInt>>(value);
     return detail::format_decimal(buffer_, n, buffer_size - 1).begin;
   }
 
-  template <typename Int> auto format_signed(Int value) -> char* {
+  template <typename Int>
+  FMT_CONSTEXPR20 auto format_signed(Int value) -> char* {
     auto abs_value = static_cast<detail::uint32_or_64_or_128_t<Int>>(value);
     bool negative = value < 0;
     if (negative) abs_value = 0 - abs_value;
@@ -4051,39 +3939,35 @@ class format_int {
   }
 
  public:
-  explicit format_int(int value) : str_(format_signed(value)) {}
-  explicit format_int(long value) : str_(format_signed(value)) {}
-  explicit format_int(long long value) : str_(format_signed(value)) {}
-  explicit format_int(unsigned value) : str_(format_unsigned(value)) {}
-  explicit format_int(unsigned long value) : str_(format_unsigned(value)) {}
-  explicit format_int(unsigned long long value)
+  explicit FMT_CONSTEXPR20 format_int(int value) : str_(format_signed(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(long value)
+      : str_(format_signed(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(long long value)
+      : str_(format_signed(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(unsigned value)
+      : str_(format_unsigned(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(unsigned long value)
+      : str_(format_unsigned(value)) {}
+  explicit FMT_CONSTEXPR20 format_int(unsigned long long value)
       : str_(format_unsigned(value)) {}
 
-  /** Returns the number of characters written to the output buffer. */
-  auto size() const -> size_t {
+  /// Returns the number of characters written to the output buffer.
+  FMT_CONSTEXPR20 auto size() const -> size_t {
     return detail::to_unsigned(buffer_ - str_ + buffer_size - 1);
   }
 
-  /**
-    Returns a pointer to the output buffer content. No terminating null
-    character is appended.
-   */
-  auto data() const -> const char* { return str_; }
+  /// Returns a pointer to the output buffer content. No terminating null
+  /// character is appended.
+  FMT_CONSTEXPR20 auto data() const -> const char* { return str_; }
 
-  /**
-    Returns a pointer to the output buffer content with terminating null
-    character appended.
-   */
-  auto c_str() const -> const char* {
+  /// Returns a pointer to the output buffer content with terminating null
+  /// character appended.
+  FMT_CONSTEXPR20 auto c_str() const -> const char* {
     buffer_[buffer_size - 1] = '\0';
     return str_;
   }
 
-  /**
-    \rst
-    Returns the content of the output buffer as an ``std::string``.
-    \endrst
-   */
+  /// Returns the content of the output buffer as an `std::string`.
   auto str() const -> std::string { return std::string(str_, size()); }
 };
 
@@ -4092,14 +3976,19 @@ struct formatter<T, Char, enable_if_t<detail::has_format_as<T>::value>>
     : formatter<detail::format_as_t<T>, Char> {
   template <typename FormatContext>
   auto format(const T& value, FormatContext& ctx) const -> decltype(ctx.out()) {
-    using base = formatter<detail::format_as_t<T>, Char>;
-    return base::format(format_as(value), ctx);
+    auto&& val = format_as(value);  // Make an lvalue reference for format.
+    return formatter<detail::format_as_t<T>, Char>::format(val, ctx);
   }
 };
 
-#define FMT_FORMAT_AS(Type, Base) \
-  template <typename Char>        \
-  struct formatter<Type, Char> : formatter<Base, Char> {}
+#define FMT_FORMAT_AS(Type, Base)                                              \
+  template <typename Char>                                                     \
+  struct formatter<Type, Char> : formatter<Base, Char> {                       \
+    template <typename FormatContext>                                          \
+    auto format(Type value, FormatContext& ctx) const -> decltype(ctx.out()) { \
+      return formatter<Base, Char>::format(value, ctx);                        \
+    }                                                                          \
+  }
 
 FMT_FORMAT_AS(signed char, int);
 FMT_FORMAT_AS(unsigned char, unsigned);
@@ -4108,44 +3997,36 @@ FMT_FORMAT_AS(unsigned short, unsigned);
 FMT_FORMAT_AS(long, detail::long_type);
 FMT_FORMAT_AS(unsigned long, detail::ulong_type);
 FMT_FORMAT_AS(Char*, const Char*);
-FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
 FMT_FORMAT_AS(std::nullptr_t, const void*);
 FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
 FMT_FORMAT_AS(void*, const void*);
 
+template <typename Char, typename Traits, typename Allocator>
+class formatter<std::basic_string<Char, Traits, Allocator>, Char>
+    : public formatter<basic_string_view<Char>, Char> {};
+
 template <typename Char, size_t N>
 struct formatter<Char[N], Char> : formatter<basic_string_view<Char>, Char> {};
 
 /**
-  \rst
-  Converts ``p`` to ``const void*`` for pointer formatting.
-
-  **Example**::
-
-    auto s = fmt::format("{}", fmt::ptr(p));
-  \endrst
+ * Converts `p` to `const void*` for pointer formatting.
+ *
+ * **Example**:
+ *
+ *     auto s = fmt::format("{}", fmt::ptr(p));
  */
 template <typename T> auto ptr(T p) -> const void* {
   static_assert(std::is_pointer<T>::value, "");
   return detail::bit_cast<const void*>(p);
 }
-template <typename T, typename Deleter>
-auto ptr(const std::unique_ptr<T, Deleter>& p) -> const void* {
-  return p.get();
-}
-template <typename T> auto ptr(const std::shared_ptr<T>& p) -> const void* {
-  return p.get();
-}
 
 /**
-  \rst
-  Converts ``e`` to the underlying type.
-
-  **Example**::
-
-    enum class color { red, green, blue };
-    auto s = fmt::format("{}", fmt::underlying(color::red));
-  \endrst
+ * Converts `e` to the underlying type.
+ *
+ * **Example**:
+ *
+ *     enum class color { red, green, blue };
+ *     auto s = fmt::format("{}", fmt::underlying(color::red));
  */
 template <typename Enum>
 constexpr auto underlying(Enum e) noexcept -> underlying_t<Enum> {
@@ -4180,12 +4061,13 @@ template <> struct formatter<bytes> {
   }
 
   template <typename FormatContext>
-  auto format(bytes b, FormatContext& ctx) -> decltype(ctx.out()) {
-    detail::handle_dynamic_spec<detail::width_checker>(specs_.width,
-                                                       specs_.width_ref, ctx);
+  auto format(bytes b, FormatContext& ctx) const -> decltype(ctx.out()) {
+    auto specs = specs_;
+    detail::handle_dynamic_spec<detail::width_checker>(specs.width,
+                                                       specs.width_ref, ctx);
     detail::handle_dynamic_spec<detail::precision_checker>(
-        specs_.precision, specs_.precision_ref, ctx);
-    return detail::write_bytes(ctx.out(), b.data_, specs_);
+        specs.precision, specs.precision_ref, ctx);
+    return detail::write_bytes<char>(ctx.out(), b.data_, specs);
   }
 };
 
@@ -4195,15 +4077,13 @@ template <typename T> struct group_digits_view {
 };
 
 /**
-  \rst
-  Returns a view that formats an integer value using ',' as a locale-independent
-  thousands separator.
-
-  **Example**::
-
-    fmt::print("{}", fmt::group_digits(12345));
-    // Output: "12,345"
-  \endrst
+ * Returns a view that formats an integer value using ',' as a
+ * locale-independent thousands separator.
+ *
+ * **Example**:
+ *
+ *     fmt::print("{}", fmt::group_digits(12345));
+ *     // Output: "12,345"
  */
 template <typename T> auto group_digits(T value) -> group_digits_view<T> {
   return {value};
@@ -4221,45 +4101,51 @@ template <typename T> struct formatter<group_digits_view<T>> : formatter<T> {
   }
 
   template <typename FormatContext>
-  auto format(group_digits_view<T> t, FormatContext& ctx)
+  auto format(group_digits_view<T> t, FormatContext& ctx) const
       -> decltype(ctx.out()) {
-    detail::handle_dynamic_spec<detail::width_checker>(specs_.width,
-                                                       specs_.width_ref, ctx);
+    auto specs = specs_;
+    detail::handle_dynamic_spec<detail::width_checker>(specs.width,
+                                                       specs.width_ref, ctx);
     detail::handle_dynamic_spec<detail::precision_checker>(
-        specs_.precision, specs_.precision_ref, ctx);
+        specs.precision, specs.precision_ref, ctx);
+    auto arg = detail::make_write_int_arg(t.value, specs.sign);
     return detail::write_int(
-        ctx.out(), static_cast<detail::uint64_or_128_t<T>>(t.value), 0, specs_,
-        detail::digit_grouping<char>("\3", ","));
+        ctx.out(), static_cast<detail::uint64_or_128_t<T>>(arg.abs_value),
+        arg.prefix, specs, detail::digit_grouping<char>("\3", ","));
   }
 };
 
-template <typename T> struct nested_view {
-  const formatter<T>* fmt;
+template <typename T, typename Char> struct nested_view {
+  const formatter<T, Char>* fmt;
   const T* value;
 };
 
-template <typename T> struct formatter<nested_view<T>> {
-  FMT_CONSTEXPR auto parse(format_parse_context& ctx) -> const char* {
+template <typename T, typename Char>
+struct formatter<nested_view<T, Char>, Char> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
   }
-  auto format(nested_view<T> view, format_context& ctx) const
+  template <typename FormatContext>
+  auto format(nested_view<T, Char> view, FormatContext& ctx) const
       -> decltype(ctx.out()) {
     return view.fmt->format(*view.value, ctx);
   }
 };
 
-template <typename T> struct nested_formatter {
+template <typename T, typename Char = char> struct nested_formatter {
  private:
   int width_;
-  detail::fill_t<char> fill_;
+  detail::fill_t fill_;
   align_t align_ : 4;
-  formatter<T> formatter_;
+  formatter<T, Char> formatter_;
 
  public:
   constexpr nested_formatter() : width_(0), align_(align_t::none) {}
 
-  FMT_CONSTEXPR auto parse(format_parse_context& ctx) -> const char* {
-    auto specs = detail::dynamic_format_specs<char>();
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto specs = detail::dynamic_format_specs<Char>();
     auto it = parse_format_specs(ctx.begin(), ctx.end(), specs, ctx,
                                  detail::type::none_type);
     width_ = specs.width;
@@ -4269,33 +4155,30 @@ template <typename T> struct nested_formatter {
     return formatter_.parse(ctx);
   }
 
-  template <typename F>
-  auto write_padded(format_context& ctx, F write) const -> decltype(ctx.out()) {
+  template <typename FormatContext, typename F>
+  auto write_padded(FormatContext& ctx, F write) const -> decltype(ctx.out()) {
     if (width_ == 0) return write(ctx.out());
-    auto buf = memory_buffer();
-    write(std::back_inserter(buf));
-    auto specs = format_specs<>();
+    auto buf = basic_memory_buffer<Char>();
+    write(basic_appender<Char>(buf));
+    auto specs = format_specs();
     specs.width = width_;
     specs.fill = fill_;
     specs.align = align_;
-    return detail::write(ctx.out(), string_view(buf.data(), buf.size()), specs);
+    return detail::write<Char>(
+        ctx.out(), basic_string_view<Char>(buf.data(), buf.size()), specs);
   }
 
-  auto nested(const T& value) const -> nested_view<T> {
-    return nested_view<T>{&formatter_, &value};
+  auto nested(const T& value) const -> nested_view<T, Char> {
+    return nested_view<T, Char>{&formatter_, &value};
   }
 };
 
 /**
-  \rst
-  Converts *value* to ``std::string`` using the default format for type *T*.
-
-  **Example**::
-
-    #include <fmt/format.h>
-
-    std::string answer = fmt::to_string(42);
-  \endrst
+ * Converts `value` to `std::string` using the default format for type `T`.
+ *
+ * **Example**:
+ *
+ *     std::string answer = fmt::to_string(42);
  */
 template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value &&
                                     !detail::has_format_as<T>::value)>
@@ -4336,20 +4219,20 @@ namespace detail {
 template <typename Char>
 void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
                 typename vformat_args<Char>::type args, locale_ref loc) {
-  auto out = buffer_appender<Char>(buf);
+  auto out = basic_appender<Char>(buf);
   if (fmt.size() == 2 && equal2(fmt.data(), "{}")) {
     auto arg = args.get(0);
-    if (!arg) throw_format_error("argument not found");
+    if (!arg) report_error("argument not found");
     arg.visit(default_arg_formatter<Char>{out, args, loc});
     return;
   }
 
   struct format_handler {
     basic_format_parse_context<Char> parse_context;
-    buffer_context<Char> context;
+    buffered_context<Char> context;
 
-    format_handler(buffer_appender<Char> p_out, basic_string_view<Char> str,
-                   basic_format_args<buffer_context<Char>> p_args,
+    format_handler(basic_appender<Char> p_out, basic_string_view<Char> str,
+                   basic_format_args<buffered_context<Char>> p_args,
                    locale_ref p_loc)
         : parse_context(str), context(p_out, p_args, p_loc) {}
 
@@ -4362,11 +4245,13 @@ void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
       return parse_context.next_arg_id();
     }
     FMT_CONSTEXPR auto on_arg_id(int id) -> int {
-      return parse_context.check_arg_id(id), id;
+      parse_context.check_arg_id(id);
+      return id;
     }
     FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
+      parse_context.check_arg_id(id);
       int arg_id = context.arg_id(id);
-      if (arg_id < 0) throw_format_error("argument not found");
+      if (arg_id < 0) report_error("argument not found");
       return arg_id;
     }
 
@@ -4389,13 +4274,13 @@ void vformat_to(buffer<Char>& buf, basic_string_view<Char> fmt,
       detail::handle_dynamic_spec<detail::precision_checker>(
           specs.precision, specs.precision_ref, context);
       if (begin == end || *begin != '}')
-        throw_format_error("missing '}' in format string");
+        report_error("missing '}' in format string");
       context.advance_to(arg.visit(
           arg_formatter<Char>{context.out(), specs, context.locale()}));
       return begin;
     }
 
-    void on_error(const char* message) { throw_format_error(message); }
+    FMT_NORETURN void on_error(const char* message) { report_error(message); }
   };
   detail::parse_format_string<false>(fmt, format_handler(out, fmt, args, loc));
 }
@@ -4414,19 +4299,41 @@ extern template FMT_API auto decimal_point_impl(locale_ref) -> char;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
 #endif  // FMT_HEADER_ONLY
 
+FMT_END_EXPORT
+
+template <typename T, typename Char, type TYPE>
+template <typename FormatContext>
+FMT_CONSTEXPR FMT_INLINE auto native_formatter<T, Char, TYPE>::format(
+    const T& val, FormatContext& ctx) const -> decltype(ctx.out()) {
+  if (specs_.width_ref.kind == arg_id_kind::none &&
+      specs_.precision_ref.kind == arg_id_kind::none) {
+    return write<Char>(ctx.out(), val, specs_, ctx.locale());
+  }
+  auto specs = specs_;
+  handle_dynamic_spec<width_checker>(specs.width, specs.width_ref, ctx);
+  handle_dynamic_spec<precision_checker>(specs.precision, specs.precision_ref,
+                                         ctx);
+  return write<Char>(ctx.out(), val, specs, ctx.locale());
+}
+
 }  // namespace detail
 
+FMT_BEGIN_EXPORT
+
+template <typename Char>
+struct formatter<detail::float128, Char>
+    : detail::native_formatter<detail::float128, Char,
+                               detail::type::float_type> {};
+
 #if FMT_USE_USER_DEFINED_LITERALS
 inline namespace literals {
 /**
-  \rst
-  User-defined literal equivalent of :func:`fmt::arg`.
-
-  **Example**::
-
-    using namespace fmt::literals;
-    fmt::print("Elapsed time: {s:.2f} seconds", "s"_a=1.23);
-  \endrst
+ * User-defined literal equivalent of `fmt::arg`.
+ *
+ * **Example**:
+ *
+ *     using namespace fmt::literals;
+ *     fmt::print("The answer is {answer}.", "answer"_a=42);
  */
 #  if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <detail_exported::fixed_string Str> constexpr auto operator""_a() {
@@ -4441,6 +4348,23 @@ constexpr auto operator""_a(const char* s, size_t) -> detail::udl_arg<char> {
 }  // namespace literals
 #endif  // FMT_USE_USER_DEFINED_LITERALS
 
+FMT_API auto vformat(string_view fmt, format_args args) -> std::string;
+
+/**
+ * Formats `args` according to specifications in `fmt` and returns the result
+ * as a string.
+ *
+ * **Example**:
+ *
+ *     #include <fmt/format.h>
+ *     std::string message = fmt::format("The answer is {}.", 42);
+ */
+template <typename... T>
+FMT_NODISCARD FMT_INLINE auto format(format_string<T...> fmt, T&&... args)
+    -> std::string {
+  return vformat(fmt, fmt::make_format_args(args...));
+}
+
 template <typename Locale, FMT_ENABLE_IF(detail::is_locale<Locale>::value)>
 inline auto vformat(const Locale& loc, string_view fmt, format_args args)
     -> std::string {
@@ -4486,26 +4410,6 @@ FMT_NODISCARD FMT_INLINE auto formatted_size(const Locale& loc,
 
 FMT_END_EXPORT
 
-template <typename T, typename Char>
-template <typename FormatContext>
-FMT_CONSTEXPR FMT_INLINE auto
-formatter<T, Char,
-          enable_if_t<detail::type_constant<T, Char>::value !=
-                      detail::type::custom_type>>::format(const T& val,
-                                                          FormatContext& ctx)
-    const -> decltype(ctx.out()) {
-  if (specs_.width_ref.kind == detail::arg_id_kind::none &&
-      specs_.precision_ref.kind == detail::arg_id_kind::none) {
-    return detail::write<Char>(ctx.out(), val, specs_, ctx.locale());
-  }
-  auto specs = specs_;
-  detail::handle_dynamic_spec<detail::width_checker>(specs.width,
-                                                     specs.width_ref, ctx);
-  detail::handle_dynamic_spec<detail::precision_checker>(
-      specs.precision, specs.precision_ref, ctx);
-  return detail::write<Char>(ctx.out(), val, specs, ctx.locale());
-}
-
 FMT_END_NAMESPACE
 
 #ifdef FMT_HEADER_ONLY
@@ -4515,4 +4419,9 @@ FMT_END_NAMESPACE
 #  define FMT_FUNC
 #endif
 
+// Restore _LIBCPP_REMOVE_TRANSITIVE_INCLUDES.
+#ifdef FMT_REMOVE_TRANSITIVE_INCLUDES
+#  undef _LIBCPP_REMOVE_TRANSITIVE_INCLUDES
+#endif
+
 #endif  // FMT_FORMAT_H_
diff --git a/src/fmt/os.h b/src/fmt/os.h
index 6009ccc112..5c85ea08ff 100644
--- a/src/fmt/os.h
+++ b/src/fmt/os.h
@@ -8,18 +8,18 @@
 #ifndef FMT_OS_H_
 #define FMT_OS_H_
 
-#include <cerrno>
-#include <cstddef>
-#include <cstdio>
-#include <system_error>  // std::system_error
-
 #include "format.h"
 
-#if defined __APPLE__ || defined(__FreeBSD__)
+#ifndef FMT_MODULE
+#  include <cerrno>
+#  include <cstddef>
+#  include <cstdio>
+#  include <system_error>  // std::system_error
+
 #  if FMT_HAS_INCLUDE(<xlocale.h>)
-#    include <xlocale.h>  // for LC_NUMERIC_MASK on OS X
+#    include <xlocale.h>  // LC_NUMERIC_MASK on macOS
 #  endif
-#endif
+#endif  // FMT_MODULE
 
 #ifndef FMT_USE_FCNTL
 // UWP doesn't provide _pipe.
@@ -77,46 +77,33 @@ FMT_BEGIN_NAMESPACE
 FMT_BEGIN_EXPORT
 
 /**
-  \rst
-  A reference to a null-terminated string. It can be constructed from a C
-  string or ``std::string``.
-
-  You can use one of the following type aliases for common character types:
-
-  +---------------+-----------------------------+
-  | Type          | Definition                  |
-  +===============+=============================+
-  | cstring_view  | basic_cstring_view<char>    |
-  +---------------+-----------------------------+
-  | wcstring_view | basic_cstring_view<wchar_t> |
-  +---------------+-----------------------------+
-
-  This class is most useful as a parameter type to allow passing
-  different types of strings to a function, for example::
-
-    template <typename... Args>
-    std::string format(cstring_view format_str, const Args & ... args);
-
-    format("{}", 42);
-    format(std::string("{}"), 42);
-  \endrst
+ * A reference to a null-terminated string. It can be constructed from a C
+ * string or `std::string`.
+ *
+ * You can use one of the following type aliases for common character types:
+ *
+ * +---------------+-----------------------------+
+ * | Type          | Definition                  |
+ * +===============+=============================+
+ * | cstring_view  | basic_cstring_view<char>    |
+ * +---------------+-----------------------------+
+ * | wcstring_view | basic_cstring_view<wchar_t> |
+ * +---------------+-----------------------------+
+ *
+ * This class is most useful as a parameter type for functions that wrap C APIs.
  */
 template <typename Char> class basic_cstring_view {
  private:
   const Char* data_;
 
  public:
-  /** Constructs a string reference object from a C string. */
+  /// Constructs a string reference object from a C string.
   basic_cstring_view(const Char* s) : data_(s) {}
 
-  /**
-    \rst
-    Constructs a string reference from an ``std::string`` object.
-    \endrst
-   */
+  /// Constructs a string reference from an `std::string` object.
   basic_cstring_view(const std::basic_string<Char>& s) : data_(s.c_str()) {}
 
-  /** Returns the pointer to a C string. */
+  /// Returns the pointer to a C string.
   auto c_str() const -> const Char* { return data_; }
 };
 
@@ -135,33 +122,30 @@ FMT_API std::system_error vwindows_error(int error_code, string_view format_str,
                                          format_args args);
 
 /**
- \rst
- Constructs a :class:`std::system_error` object with the description
- of the form
-
- .. parsed-literal::
-   *<message>*: *<system-message>*
-
- where *<message>* is the formatted message and *<system-message>* is the
- system message corresponding to the error code.
- *error_code* is a Windows error code as given by ``GetLastError``.
- If *error_code* is not a valid error code such as -1, the system message
- will look like "error -1".
-
- **Example**::
-
-   // This throws a system_error with the description
-   //   cannot open file 'madeup': The system cannot find the file specified.
-   // or similar (system message may vary).
-   const char *filename = "madeup";
-   LPOFSTRUCT of = LPOFSTRUCT();
-   HFILE file = OpenFile(filename, &of, OF_READ);
-   if (file == HFILE_ERROR) {
-     throw fmt::windows_error(GetLastError(),
-                              "cannot open file '{}'", filename);
-   }
- \endrst
-*/
+ * Constructs a `std::system_error` object with the description of the form
+ *
+ *     <message>: <system-message>
+ *
+ * where `<message>` is the formatted message and `<system-message>` is the
+ * system message corresponding to the error code.
+ * `error_code` is a Windows error code as given by `GetLastError`.
+ * If `error_code` is not a valid error code such as -1, the system message
+ * will look like "error -1".
+ *
+ * **Example**:
+ *
+ *     // This throws a system_error with the description
+ *     //   cannot open file 'madeup': The system cannot find the file
+ * specified.
+ *     // or similar (system message may vary).
+ *     const char *filename = "madeup";
+ *     LPOFSTRUCT of = LPOFSTRUCT();
+ *     HFILE file = OpenFile(filename, &of, OF_READ);
+ *     if (file == HFILE_ERROR) {
+ *       throw fmt::windows_error(GetLastError(),
+ *                                "cannot open file '{}'", filename);
+ *     }
+ */
 template <typename... Args>
 std::system_error windows_error(int error_code, string_view message,
                                 const Args&... args) {
@@ -227,13 +211,11 @@ class buffered_file {
 
   FMT_API auto descriptor() const -> int;
 
-  void vprint(string_view format_str, format_args args) {
-    fmt::vprint(file_, format_str, args);
-  }
-
-  template <typename... Args>
-  inline void print(string_view format_str, const Args&... args) {
-    vprint(format_str, fmt::make_format_args(args...));
+  template <typename... T>
+  inline void print(string_view fmt, const T&... args) {
+    const auto& vargs = fmt::make_format_args(args...);
+    detail::is_locking<T...>() ? fmt::vprint_buffered(file_, fmt, vargs)
+                               : fmt::vprint(file_, fmt, vargs);
   }
 };
 
@@ -384,7 +366,7 @@ class file_buffer final : public buffer<char> {
 
  public:
   FMT_API file_buffer(cstring_view path, const ostream_params& params);
-  FMT_API file_buffer(file_buffer&& other);
+  FMT_API file_buffer(file_buffer&& other) noexcept;
   FMT_API ~file_buffer();
 
   void flush() {
@@ -401,11 +383,10 @@ class file_buffer final : public buffer<char> {
 
 }  // namespace detail
 
-// Added {} below to work around default constructor error known to
-// occur in Xcode versions 7.2.1 and 8.2.1.
-constexpr detail::buffer_size buffer_size{};
+constexpr auto buffer_size = detail::buffer_size();
 
-/** A fast output stream which is not thread-safe. */
+/// A fast output stream for writing from a single thread. Writing from
+/// multiple threads without external synchronization may result in a data race.
 class FMT_API ostream {
  private:
   FMT_MSC_WARNING(suppress : 4251)
@@ -426,30 +407,25 @@ class FMT_API ostream {
 
   void close() { buffer_.close(); }
 
-  /**
-    Formats ``args`` according to specifications in ``fmt`` and writes the
-    output to the file.
-   */
+  /// Formats `args` according to specifications in `fmt` and writes the
+  /// output to the file.
   template <typename... T> void print(format_string<T...> fmt, T&&... args) {
-    vformat_to(std::back_inserter(buffer_), fmt,
-               fmt::make_format_args(args...));
+    vformat_to(appender(buffer_), fmt, fmt::make_format_args(args...));
   }
 };
 
 /**
-  \rst
-  Opens a file for writing. Supported parameters passed in *params*:
-
-  * ``<integer>``: Flags passed to `open
-    <https://pubs.opengroup.org/onlinepubs/007904875/functions/open.html>`_
-    (``file::WRONLY | file::CREATE | file::TRUNC`` by default)
-  * ``buffer_size=<integer>``: Output buffer size
-
-  **Example**::
-
-    auto out = fmt::output_file("guide.txt");
-    out.print("Don't {}", "Panic");
-  \endrst
+ * Opens a file for writing. Supported parameters passed in `params`:
+ *
+ * - `<integer>`: Flags passed to [open](
+ *   https://pubs.opengroup.org/onlinepubs/007904875/functions/open.html)
+ *   (`file::WRONLY | file::CREATE | file::TRUNC` by default)
+ * - `buffer_size=<integer>`: Output buffer size
+ *
+ * **Example**:
+ *
+ *     auto out = fmt::output_file("guide.txt");
+ *     out.print("Don't {}", "Panic");
  */
 template <typename... T>
 inline auto output_file(cstring_view path, T... params) -> ostream {
diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h
index 26fb3b5ac0..98faef659f 100644
--- a/src/fmt/ostream.h
+++ b/src/fmt/ostream.h
@@ -8,7 +8,9 @@
 #ifndef FMT_OSTREAM_H_
 #define FMT_OSTREAM_H_
 
-#include <fstream>  // std::filebuf
+#ifndef FMT_MODULE
+#  include <fstream>  // std::filebuf
+#endif
 
 #ifdef _WIN32
 #  ifdef __GLIBCXX__
@@ -18,42 +20,11 @@
 #  include <io.h>
 #endif
 
-#include "format.h"
+#include "chrono.h"  // formatbuf
 
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
-template <typename Streambuf> class formatbuf : public Streambuf {
- private:
-  using char_type = typename Streambuf::char_type;
-  using streamsize = decltype(std::declval<Streambuf>().sputn(nullptr, 0));
-  using int_type = typename Streambuf::int_type;
-  using traits_type = typename Streambuf::traits_type;
-
-  buffer<char_type>& buffer_;
-
- public:
-  explicit formatbuf(buffer<char_type>& buf) : buffer_(buf) {}
-
- protected:
-  // The put area is always empty. This makes the implementation simpler and has
-  // the advantage that the streambuf and the buffer are always in sync and
-  // sputc never writes into uninitialized memory. A disadvantage is that each
-  // call to sputc always results in a (virtual) call to overflow. There is no
-  // disadvantage here for sputn since this always results in a call to xsputn.
-
-  auto overflow(int_type ch) -> int_type override {
-    if (!traits_type::eq_int_type(ch, traits_type::eof()))
-      buffer_.push_back(static_cast<char_type>(ch));
-    return ch;
-  }
-
-  auto xsputn(const char_type* s, streamsize count) -> streamsize override {
-    buffer_.append(s, s + count);
-    return count;
-  }
-};
-
 // Generate a unique explicit instantion in every translation unit using a tag
 // type in an anonymous namespace.
 namespace {
@@ -73,12 +44,12 @@ auto get_file(std::filebuf&) -> FILE*;
 inline auto write_ostream_unicode(std::ostream& os, fmt::string_view data)
     -> bool {
   FILE* f = nullptr;
-#if FMT_MSC_VERSION
+#if FMT_MSC_VERSION && FMT_USE_RTTI
   if (auto* buf = dynamic_cast<std::filebuf*>(os.rdbuf()))
     f = get_file(*buf);
   else
     return false;
-#elif defined(_WIN32) && defined(__GLIBCXX__)
+#elif defined(_WIN32) && defined(__GLIBCXX__) && FMT_USE_RTTI
   auto* rdbuf = os.rdbuf();
   if (auto* sfbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf<char>*>(rdbuf))
     f = sfbuf->file();
@@ -143,9 +114,8 @@ template <typename Char>
 struct basic_ostream_formatter : formatter<basic_string_view<Char>, Char> {
   void set_debug_format() = delete;
 
-  template <typename T, typename OutputIt>
-  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx) const
-      -> OutputIt {
+  template <typename T, typename Context>
+  auto format(const T& value, Context& ctx) const -> decltype(ctx.out()) {
     auto buffer = basic_memory_buffer<Char>();
     detail::format_value(buffer, value);
     return formatter<basic_string_view<Char>, Char>::format(
@@ -158,22 +128,20 @@ using ostream_formatter = basic_ostream_formatter<char>;
 template <typename T, typename Char>
 struct formatter<detail::streamed_view<T>, Char>
     : basic_ostream_formatter<Char> {
-  template <typename OutputIt>
-  auto format(detail::streamed_view<T> view,
-              basic_format_context<OutputIt, Char>& ctx) const -> OutputIt {
+  template <typename Context>
+  auto format(detail::streamed_view<T> view, Context& ctx) const
+      -> decltype(ctx.out()) {
     return basic_ostream_formatter<Char>::format(view.value, ctx);
   }
 };
 
 /**
-  \rst
-  Returns a view that formats `value` via an ostream ``operator<<``.
-
-  **Example**::
-
-    fmt::print("Current thread id: {}\n",
-               fmt::streamed(std::this_thread::get_id()));
-  \endrst
+ * Returns a view that formats `value` via an ostream `operator<<`.
+ *
+ * **Example**:
+ *
+ *     fmt::print("Current thread id: {}\n",
+ *                fmt::streamed(std::this_thread::get_id()));
  */
 template <typename T>
 constexpr auto streamed(const T& value) -> detail::streamed_view<T> {
@@ -194,7 +162,7 @@ inline void vprint_directly(std::ostream& os, string_view format_str,
 FMT_EXPORT template <typename Char>
 void vprint(std::basic_ostream<Char>& os,
             basic_string_view<type_identity_t<Char>> format_str,
-            basic_format_args<buffer_context<type_identity_t<Char>>> args) {
+            typename detail::vformat_args<Char>::type args) {
   auto buffer = basic_memory_buffer<Char>();
   detail::vformat_to(buffer, format_str, args);
   if (detail::write_ostream_unicode(os, {buffer.data(), buffer.size()})) return;
@@ -202,18 +170,16 @@ void vprint(std::basic_ostream<Char>& os,
 }
 
 /**
-  \rst
-  Prints formatted data to the stream *os*.
-
-  **Example**::
-
-    fmt::print(cerr, "Don't {}!", "panic");
-  \endrst
+ * Prints formatted data to the stream `os`.
+ *
+ * **Example**:
+ *
+ *     fmt::print(cerr, "Don't {}!", "panic");
  */
 FMT_EXPORT template <typename... T>
 void print(std::ostream& os, format_string<T...> fmt, T&&... args) {
   const auto& vargs = fmt::make_format_args(args...);
-  if (detail::is_utf8())
+  if (detail::use_utf8())
     vprint(os, fmt, vargs);
   else
     detail::vprint_directly(os, fmt, vargs);
@@ -224,7 +190,7 @@ template <typename... Args>
 void print(std::wostream& os,
            basic_format_string<wchar_t, type_identity_t<Args>...> fmt,
            Args&&... args) {
-  vprint(os, fmt, fmt::make_format_args<buffer_context<wchar_t>>(args...));
+  vprint(os, fmt, fmt::make_format_args<buffered_context<wchar_t>>(args...));
 }
 
 FMT_EXPORT template <typename... T>
diff --git a/src/fmt/printf.h b/src/fmt/printf.h
index 35445abce2..072cc6b309 100644
--- a/src/fmt/printf.h
+++ b/src/fmt/printf.h
@@ -8,8 +8,10 @@
 #ifndef FMT_PRINTF_H_
 #define FMT_PRINTF_H_
 
-#include <algorithm>  // std::max
-#include <limits>     // std::numeric_limits
+#ifndef FMT_MODULE
+#  include <algorithm>  // std::max
+#  include <limits>     // std::numeric_limits
+#endif
 
 #include "format.h"
 
@@ -22,7 +24,7 @@ template <typename T> struct printf_formatter {
 
 template <typename Char> class basic_printf_context {
  private:
-  detail::buffer_appender<Char> out_;
+  basic_appender<Char> out_;
   basic_format_args<basic_printf_context> args_;
 
   static_assert(std::is_same<Char, char>::value ||
@@ -34,26 +36,20 @@ template <typename Char> class basic_printf_context {
   using parse_context_type = basic_format_parse_context<Char>;
   template <typename T> using formatter_type = printf_formatter<T>;
 
-  /**
-    \rst
-    Constructs a ``printf_context`` object. References to the arguments are
-    stored in the context object so make sure they have appropriate lifetimes.
-    \endrst
-   */
-  basic_printf_context(detail::buffer_appender<Char> out,
+  /// Constructs a `printf_context` object. References to the arguments are
+  /// stored in the context object so make sure they have appropriate lifetimes.
+  basic_printf_context(basic_appender<Char> out,
                        basic_format_args<basic_printf_context> args)
       : out_(out), args_(args) {}
 
-  auto out() -> detail::buffer_appender<Char> { return out_; }
-  void advance_to(detail::buffer_appender<Char>) {}
+  auto out() -> basic_appender<Char> { return out_; }
+  void advance_to(basic_appender<Char>) {}
 
   auto locale() -> detail::locale_ref { return {}; }
 
   auto arg(int id) const -> basic_format_arg<basic_printf_context> {
     return args_.get(id);
   }
-
-  void on_error(const char* message) { throw_format_error(message); }
 };
 
 namespace detail {
@@ -62,7 +58,7 @@ namespace detail {
 // signed and unsigned integers.
 template <bool IsSigned> struct int_checker {
   template <typename T> static auto fits_in_int(T value) -> bool {
-    unsigned max = max_value<int>();
+    unsigned max = to_unsigned(max_value<int>());
     return value <= max;
   }
   static auto fits_in_int(bool) -> bool { return true; }
@@ -80,13 +76,13 @@ struct printf_precision_handler {
   template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
   auto operator()(T value) -> int {
     if (!int_checker<std::numeric_limits<T>::is_signed>::fits_in_int(value))
-      throw_format_error("number is too big");
+      report_error("number is too big");
     return (std::max)(static_cast<int>(value), 0);
   }
 
   template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value)>
   auto operator()(T) -> int {
-    throw_format_error("precision is not integer");
+    report_error("precision is not integer");
     return 0;
   }
 };
@@ -193,12 +189,12 @@ template <typename Char> struct get_cstring {
 
 // Checks if an argument is a valid printf width specifier and sets
 // left alignment if it is negative.
-template <typename Char> class printf_width_handler {
+class printf_width_handler {
  private:
-  format_specs<Char>& specs_;
+  format_specs& specs_;
 
  public:
-  explicit printf_width_handler(format_specs<Char>& specs) : specs_(specs) {}
+  explicit printf_width_handler(format_specs& specs) : specs_(specs) {}
 
   template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
   auto operator()(T value) -> unsigned {
@@ -207,14 +203,14 @@ template <typename Char> class printf_width_handler {
       specs_.align = align::left;
       width = 0 - width;
     }
-    unsigned int_max = max_value<int>();
-    if (width > int_max) throw_format_error("number is too big");
+    unsigned int_max = to_unsigned(max_value<int>());
+    if (width > int_max) report_error("number is too big");
     return static_cast<unsigned>(width);
   }
 
   template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value)>
   auto operator()(T) -> unsigned {
-    throw_format_error("width is not integer");
+    report_error("width is not integer");
     return 0;
   }
 };
@@ -222,12 +218,12 @@ template <typename Char> class printf_width_handler {
 // Workaround for a bug with the XL compiler when initializing
 // printf_arg_formatter's base class.
 template <typename Char>
-auto make_arg_formatter(buffer_appender<Char> iter, format_specs<Char>& s)
+auto make_arg_formatter(basic_appender<Char> iter, format_specs& s)
     -> arg_formatter<Char> {
   return {iter, s, locale_ref()};
 }
 
-// The ``printf`` argument formatter.
+// The `printf` argument formatter.
 template <typename Char>
 class printf_arg_formatter : public arg_formatter<Char> {
  private:
@@ -239,11 +235,11 @@ class printf_arg_formatter : public arg_formatter<Char> {
   void write_null_pointer(bool is_string = false) {
     auto s = this->specs;
     s.type = presentation_type::none;
-    write_bytes(this->out, is_string ? "(null)" : "(nil)", s);
+    write_bytes<Char>(this->out, is_string ? "(null)" : "(nil)", s);
   }
 
  public:
-  printf_arg_formatter(buffer_appender<Char> iter, format_specs<Char>& s,
+  printf_arg_formatter(basic_appender<Char> iter, format_specs& s,
                        context_type& ctx)
       : base(make_arg_formatter(iter, s)), context_(ctx) {}
 
@@ -257,19 +253,18 @@ class printf_arg_formatter : public arg_formatter<Char> {
       base::operator()(value);
       return;
     }
-    format_specs<Char> fmt_specs = this->specs;
-    if (fmt_specs.type != presentation_type::none &&
-        fmt_specs.type != presentation_type::chr) {
+    format_specs s = this->specs;
+    if (s.type != presentation_type::none && s.type != presentation_type::chr) {
       return (*this)(static_cast<int>(value));
     }
-    fmt_specs.sign = sign::none;
-    fmt_specs.alt = false;
-    fmt_specs.fill[0] = ' ';  // Ignore '0' flag for char types.
+    s.sign = sign::none;
+    s.alt = false;
+    s.fill = ' ';  // Ignore '0' flag for char types.
     // align::numeric needs to be overwritten here since the '0' flag is
     // ignored for non-numeric types
-    if (fmt_specs.align == align::none || fmt_specs.align == align::numeric)
-      fmt_specs.align = align::right;
-    write<Char>(this->out, static_cast<Char>(value), fmt_specs);
+    if (s.align == align::none || s.align == align::numeric)
+      s.align = align::right;
+    write<Char>(this->out, static_cast<Char>(value), s);
   }
 
   template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
@@ -277,7 +272,6 @@ class printf_arg_formatter : public arg_formatter<Char> {
     base::operator()(value);
   }
 
-  /** Formats a null-terminated C string. */
   void operator()(const char* value) {
     if (value)
       base::operator()(value);
@@ -285,7 +279,6 @@ class printf_arg_formatter : public arg_formatter<Char> {
       write_null_pointer(this->specs.type != presentation_type::pointer);
   }
 
-  /** Formats a null-terminated wide C string. */
   void operator()(const wchar_t* value) {
     if (value)
       base::operator()(value);
@@ -295,7 +288,6 @@ class printf_arg_formatter : public arg_formatter<Char> {
 
   void operator()(basic_string_view<Char> value) { base::operator()(value); }
 
-  /** Formats a pointer. */
   void operator()(const void* value) {
     if (value)
       base::operator()(value);
@@ -303,7 +295,6 @@ class printf_arg_formatter : public arg_formatter<Char> {
       write_null_pointer();
   }
 
-  /** Formats an argument of a custom (user-defined) type. */
   void operator()(typename basic_format_arg<context_type>::handle handle) {
     auto parse_ctx = basic_format_parse_context<Char>({});
     handle.format(parse_ctx, context_);
@@ -311,7 +302,7 @@ class printf_arg_formatter : public arg_formatter<Char> {
 };
 
 template <typename Char>
-void parse_flags(format_specs<Char>& specs, const Char*& it, const Char* end) {
+void parse_flags(format_specs& specs, const Char*& it, const Char* end) {
   for (; it != end; ++it) {
     switch (*it) {
     case '-':
@@ -321,7 +312,7 @@ void parse_flags(format_specs<Char>& specs, const Char*& it, const Char* end) {
       specs.sign = sign::plus;
       break;
     case '0':
-      specs.fill[0] = '0';
+      specs.fill = '0';
       break;
     case ' ':
       if (specs.sign != sign::plus) specs.sign = sign::space;
@@ -336,7 +327,7 @@ void parse_flags(format_specs<Char>& specs, const Char*& it, const Char* end) {
 }
 
 template <typename Char, typename GetArg>
-auto parse_header(const Char*& it, const Char* end, format_specs<Char>& specs,
+auto parse_header(const Char*& it, const Char* end, format_specs& specs,
                   GetArg get_arg) -> int {
   int arg_index = -1;
   Char c = *it;
@@ -348,11 +339,11 @@ auto parse_header(const Char*& it, const Char* end, format_specs<Char>& specs,
       ++it;
       arg_index = value != -1 ? value : max_value<int>();
     } else {
-      if (c == '0') specs.fill[0] = '0';
+      if (c == '0') specs.fill = '0';
       if (value != 0) {
         // Nonzero value means that we parsed width and don't need to
         // parse it or flags again, so return now.
-        if (value == -1) throw_format_error("number is too big");
+        if (value == -1) report_error("number is too big");
         specs.width = value;
         return arg_index;
       }
@@ -363,17 +354,17 @@ auto parse_header(const Char*& it, const Char* end, format_specs<Char>& specs,
   if (it != end) {
     if (*it >= '0' && *it <= '9') {
       specs.width = parse_nonnegative_int(it, end, -1);
-      if (specs.width == -1) throw_format_error("number is too big");
+      if (specs.width == -1) report_error("number is too big");
     } else if (*it == '*') {
       ++it;
       specs.width = static_cast<int>(
-          get_arg(-1).visit(detail::printf_width_handler<Char>(specs)));
+          get_arg(-1).visit(detail::printf_width_handler(specs)));
     }
   }
   return arg_index;
 }
 
-inline auto parse_printf_presentation_type(char c, type t)
+inline auto parse_printf_presentation_type(char c, type t, bool& upper)
     -> presentation_type {
   using pt = presentation_type;
   constexpr auto integral_set = sint_set | uint_set | bool_set | char_set;
@@ -382,26 +373,31 @@ inline auto parse_printf_presentation_type(char c, type t)
     return in(t, integral_set) ? pt::dec : pt::none;
   case 'o':
     return in(t, integral_set) ? pt::oct : pt::none;
-  case 'x':
-    return in(t, integral_set) ? pt::hex_lower : pt::none;
   case 'X':
-    return in(t, integral_set) ? pt::hex_upper : pt::none;
-  case 'a':
-    return in(t, float_set) ? pt::hexfloat_lower : pt::none;
-  case 'A':
-    return in(t, float_set) ? pt::hexfloat_upper : pt::none;
-  case 'e':
-    return in(t, float_set) ? pt::exp_lower : pt::none;
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'x':
+    return in(t, integral_set) ? pt::hex : pt::none;
   case 'E':
-    return in(t, float_set) ? pt::exp_upper : pt::none;
-  case 'f':
-    return in(t, float_set) ? pt::fixed_lower : pt::none;
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'e':
+    return in(t, float_set) ? pt::exp : pt::none;
   case 'F':
-    return in(t, float_set) ? pt::fixed_upper : pt::none;
-  case 'g':
-    return in(t, float_set) ? pt::general_lower : pt::none;
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'f':
+    return in(t, float_set) ? pt::fixed : pt::none;
   case 'G':
-    return in(t, float_set) ? pt::general_upper : pt::none;
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'g':
+    return in(t, float_set) ? pt::general : pt::none;
+  case 'A':
+    upper = true;
+    FMT_FALLTHROUGH;
+  case 'a':
+    return in(t, float_set) ? pt::hexfloat : pt::none;
   case 'c':
     return in(t, integral_set) ? pt::chr : pt::none;
   case 's':
@@ -416,7 +412,7 @@ inline auto parse_printf_presentation_type(char c, type t)
 template <typename Char, typename Context>
 void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
              basic_format_args<Context> args) {
-  using iterator = buffer_appender<Char>;
+  using iterator = basic_appender<Char>;
   auto out = iterator(buf);
   auto context = basic_printf_context<Char>(out, args);
   auto parse_ctx = basic_format_parse_context<Char>(format);
@@ -447,12 +443,12 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
     }
     write(out, basic_string_view<Char>(start, to_unsigned(it - 1 - start)));
 
-    auto specs = format_specs<Char>();
+    auto specs = format_specs();
     specs.align = align::right;
 
     // Parse argument index, flags and width.
     int arg_index = parse_header(it, end, specs, get_arg);
-    if (arg_index == 0) throw_format_error("argument not found");
+    if (arg_index == 0) report_error("argument not found");
 
     // Parse precision.
     if (it != end && *it == '.') {
@@ -474,7 +470,7 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
     // specified, the '0' flag is ignored
     if (specs.precision >= 0 && arg.is_integral()) {
       // Ignore '0' for non-numeric types or if '-' present.
-      specs.fill[0] = ' ';
+      specs.fill = ' ';
     }
     if (specs.precision >= 0 && arg.type() == type::cstring_type) {
       auto str = arg.visit(get_cstring<Char>());
@@ -485,12 +481,12 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
       arg = make_arg<basic_printf_context<Char>>(sv);
     }
     if (specs.alt && arg.visit(is_zero_int())) specs.alt = false;
-    if (specs.fill[0] == '0') {
+    if (specs.fill.template get<Char>() == '0') {
       if (arg.is_arithmetic() && specs.align != align::left)
         specs.align = align::numeric;
       else
-        specs.fill[0] = ' ';  // Ignore '0' flag for non-numeric types or if '-'
-                              // flag is also present.
+        specs.fill = ' ';  // Ignore '0' flag for non-numeric types or if '-'
+                           // flag is also present.
     }
 
     // Parse length and convert the argument to the required type.
@@ -534,7 +530,7 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
     }
 
     // Parse type.
-    if (it == end) throw_format_error("invalid format string");
+    if (it == end) report_error("invalid format string");
     char type = static_cast<char>(*it++);
     if (arg.is_integral()) {
       // Normalize type.
@@ -548,9 +544,11 @@ void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
         break;
       }
     }
-    specs.type = parse_printf_presentation_type(type, arg.type());
+    bool upper = false;
+    specs.type = parse_printf_presentation_type(type, arg.type(), upper);
     if (specs.type == presentation_type::none)
-      throw_format_error("invalid format specifier");
+      report_error("invalid format specifier");
+    specs.upper = upper;
 
     start = it;
 
@@ -567,29 +565,21 @@ using wprintf_context = basic_printf_context<wchar_t>;
 using printf_args = basic_format_args<printf_context>;
 using wprintf_args = basic_format_args<wprintf_context>;
 
-/**
-  \rst
-  Constructs an `~fmt::format_arg_store` object that contains references to
-  arguments and can be implicitly converted to `~fmt::printf_args`.
-  \endrst
- */
-template <typename... T>
-inline auto make_printf_args(const T&... args)
-    -> format_arg_store<printf_context, T...> {
-  return {args...};
+/// Constructs an `format_arg_store` object that contains references to
+/// arguments and can be implicitly converted to `printf_args`.
+template <typename Char = char, typename... T>
+inline auto make_printf_args(T&... args)
+    -> decltype(fmt::make_format_args<basic_printf_context<Char>>(args...)) {
+  return fmt::make_format_args<basic_printf_context<Char>>(args...);
 }
 
-// DEPRECATED!
-template <typename... T>
-inline auto make_wprintf_args(const T&... args)
-    -> format_arg_store<wprintf_context, T...> {
-  return {args...};
-}
+template <typename Char> struct vprintf_args {
+  using type = basic_format_args<basic_printf_context<Char>>;
+};
 
 template <typename Char>
-inline auto vsprintf(
-    basic_string_view<Char> fmt,
-    basic_format_args<basic_printf_context<type_identity_t<Char>>> args)
+inline auto vsprintf(basic_string_view<Char> fmt,
+                     typename vprintf_args<Char>::type args)
     -> std::basic_string<Char> {
   auto buf = basic_memory_buffer<Char>();
   detail::vprintf(buf, fmt, args);
@@ -597,26 +587,22 @@ inline auto vsprintf(
 }
 
 /**
-  \rst
-  Formats arguments and returns the result as a string.
-
-  **Example**::
-
-    std::string message = fmt::sprintf("The answer is %d", 42);
-  \endrst
-*/
-template <typename S, typename... T,
-          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
+ * Formats `args` according to specifications in `fmt` and returns the result
+ * as as string.
+ *
+ * **Example**:
+ *
+ *     std::string message = fmt::sprintf("The answer is %d", 42);
+ */
+template <typename S, typename... T, typename Char = char_t<S>>
 inline auto sprintf(const S& fmt, const T&... args) -> std::basic_string<Char> {
   return vsprintf(detail::to_string_view(fmt),
                   fmt::make_format_args<basic_printf_context<Char>>(args...));
 }
 
 template <typename Char>
-inline auto vfprintf(
-    std::FILE* f, basic_string_view<Char> fmt,
-    basic_format_args<basic_printf_context<type_identity_t<Char>>> args)
-    -> int {
+inline auto vfprintf(std::FILE* f, basic_string_view<Char> fmt,
+                     typename vprintf_args<Char>::type args) -> int {
   auto buf = basic_memory_buffer<Char>();
   detail::vprintf(buf, fmt, args);
   size_t size = buf.size();
@@ -626,36 +612,33 @@ inline auto vfprintf(
 }
 
 /**
-  \rst
-  Prints formatted data to the file *f*.
-
-  **Example**::
-
-    fmt::fprintf(stderr, "Don't %s!", "panic");
-  \endrst
+ * Formats `args` according to specifications in `fmt` and writes the output
+ * to `f`.
+ *
+ * **Example**:
+ *
+ *     fmt::fprintf(stderr, "Don't %s!", "panic");
  */
 template <typename S, typename... T, typename Char = char_t<S>>
 inline auto fprintf(std::FILE* f, const S& fmt, const T&... args) -> int {
   return vfprintf(f, detail::to_string_view(fmt),
-                  fmt::make_format_args<basic_printf_context<Char>>(args...));
+                  make_printf_args<Char>(args...));
 }
 
 template <typename Char>
-FMT_DEPRECATED inline auto vprintf(
-    basic_string_view<Char> fmt,
-    basic_format_args<basic_printf_context<type_identity_t<Char>>> args)
+FMT_DEPRECATED inline auto vprintf(basic_string_view<Char> fmt,
+                                   typename vprintf_args<Char>::type args)
     -> int {
   return vfprintf(stdout, fmt, args);
 }
 
 /**
-  \rst
-  Prints formatted data to ``stdout``.
-
-  **Example**::
-
-    fmt::printf("Elapsed time: %.2f seconds", 1.23);
-  \endrst
+ * Formats `args` according to specifications in `fmt` and writes the output
+ * to `stdout`.
+ *
+ * **Example**:
+ *
+ *   fmt::printf("Elapsed time: %.2f seconds", 1.23);
  */
 template <typename... T>
 inline auto printf(string_view fmt, const T&... args) -> int {
@@ -664,7 +647,7 @@ inline auto printf(string_view fmt, const T&... args) -> int {
 template <typename... T>
 FMT_DEPRECATED inline auto printf(basic_string_view<wchar_t> fmt,
                                   const T&... args) -> int {
-  return vfprintf(stdout, fmt, make_wprintf_args(args...));
+  return vfprintf(stdout, fmt, make_printf_args<wchar_t>(args...));
 }
 
 FMT_END_EXPORT
diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h
index a9cd60e594..0d3dfbd8d3 100644
--- a/src/fmt/ranges.h
+++ b/src/fmt/ranges.h
@@ -8,67 +8,31 @@
 #ifndef FMT_RANGES_H_
 #define FMT_RANGES_H_
 
-#include <initializer_list>
-#include <tuple>
-#include <type_traits>
+#ifndef FMT_MODULE
+#  include <initializer_list>
+#  include <iterator>
+#  include <string>
+#  include <tuple>
+#  include <type_traits>
+#  include <utility>
+#endif
 
 #include "format.h"
 
 FMT_BEGIN_NAMESPACE
 
+FMT_EXPORT
+enum class range_format { disabled, map, set, sequence, string, debug_string };
+
 namespace detail {
 
-template <typename Range, typename OutputIt>
-auto copy(const Range& range, OutputIt out) -> OutputIt {
-  for (auto it = range.begin(), end = range.end(); it != end; ++it)
-    *out++ = *it;
-  return out;
-}
-
-template <typename OutputIt>
-auto copy(const char* str, OutputIt out) -> OutputIt {
-  while (*str) *out++ = *str++;
-  return out;
-}
-
-template <typename OutputIt> auto copy(char ch, OutputIt out) -> OutputIt {
-  *out++ = ch;
-  return out;
-}
-
-template <typename OutputIt> auto copy(wchar_t ch, OutputIt out) -> OutputIt {
-  *out++ = ch;
-  return out;
-}
-
-// Returns true if T has a std::string-like interface, like std::string_view.
-template <typename T> class is_std_string_like {
-  template <typename U>
-  static auto check(U* p)
-      -> decltype((void)p->find('a'), p->length(), (void)p->data(), int());
-  template <typename> static void check(...);
-
- public:
-  static constexpr const bool value =
-      is_string<T>::value ||
-      std::is_convertible<T, std_string_view<char>>::value ||
-      !std::is_void<decltype(check<T>(nullptr))>::value;
-};
-
-template <typename Char>
-struct is_std_string_like<fmt::basic_string_view<Char>> : std::true_type {};
-
 template <typename T> class is_map {
   template <typename U> static auto check(U*) -> typename U::mapped_type;
   template <typename> static void check(...);
 
  public:
-#ifdef FMT_FORMAT_MAP_AS_LIST  // DEPRECATED!
-  static constexpr const bool value = false;
-#else
   static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
-#endif
 };
 
 template <typename T> class is_set {
@@ -76,12 +40,8 @@ template <typename T> class is_set {
   template <typename> static void check(...);
 
  public:
-#ifdef FMT_FORMAT_SET_AS_LIST  // DEPRECATED!
-  static constexpr const bool value = false;
-#else
   static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value && !is_map<T>::value;
-#endif
 };
 
 template <typename... Ts> struct conditional_helper {};
@@ -110,17 +70,17 @@ template <typename T, typename Enable = void>
 struct has_member_fn_begin_end_t : std::false_type {};
 
 template <typename T>
-struct has_member_fn_begin_end_t<T, void_t<decltype(std::declval<T>().begin()),
+struct has_member_fn_begin_end_t<T, void_t<decltype(*std::declval<T>().begin()),
                                            decltype(std::declval<T>().end())>>
     : std::true_type {};
 
-// Member function overload
+// Member function overloads.
 template <typename T>
 auto range_begin(T&& rng) FMT_DECLTYPE_RETURN(static_cast<T&&>(rng).begin());
 template <typename T>
 auto range_end(T&& rng) FMT_DECLTYPE_RETURN(static_cast<T&&>(rng).end());
 
-// ADL overload. Only participates in overload resolution if member functions
+// ADL overloads. Only participate in overload resolution if member functions
 // are not found.
 template <typename T>
 auto range_begin(T&& rng)
@@ -141,16 +101,16 @@ struct has_mutable_begin_end : std::false_type {};
 
 template <typename T>
 struct has_const_begin_end<
-    T,
-    void_t<
-        decltype(detail::range_begin(std::declval<const remove_cvref_t<T>&>())),
-        decltype(detail::range_end(std::declval<const remove_cvref_t<T>&>()))>>
+    T, void_t<decltype(*detail::range_begin(
+                  std::declval<const remove_cvref_t<T>&>())),
+              decltype(detail::range_end(
+                  std::declval<const remove_cvref_t<T>&>()))>>
     : std::true_type {};
 
 template <typename T>
 struct has_mutable_begin_end<
-    T, void_t<decltype(detail::range_begin(std::declval<T>())),
-              decltype(detail::range_end(std::declval<T>())),
+    T, void_t<decltype(*detail::range_begin(std::declval<T&>())),
+              decltype(detail::range_end(std::declval<T&>())),
               // the extra int here is because older versions of MSVC don't
               // SFINAE properly unless there are distinct types
               int>> : std::true_type {};
@@ -206,12 +166,13 @@ class is_tuple_formattable_ {
   static constexpr const bool value = false;
 };
 template <typename T, typename C> class is_tuple_formattable_<T, C, true> {
-  template <std::size_t... Is>
-  static auto check2(index_sequence<Is...>,
-                     integer_sequence<bool, (Is == Is)...>) -> std::true_type;
-  static auto check2(...) -> std::false_type;
-  template <std::size_t... Is>
-  static auto check(index_sequence<Is...>) -> decltype(check2(
+  template <size_t... Is>
+  static auto all_true(index_sequence<Is...>,
+                       integer_sequence<bool, (Is >= 0)...>) -> std::true_type;
+  static auto all_true(...) -> std::false_type;
+
+  template <size_t... Is>
+  static auto check(index_sequence<Is...>) -> decltype(all_true(
       index_sequence<Is...>{},
       integer_sequence<bool,
                        (is_formattable<typename std::tuple_element<Is, T>::type,
@@ -292,6 +253,18 @@ FMT_CONSTEXPR auto maybe_set_debug_format(Formatter& f, bool set)
 template <typename Formatter>
 FMT_CONSTEXPR void maybe_set_debug_format(Formatter&, ...) {}
 
+template <typename T>
+struct range_format_kind_
+    : std::integral_constant<range_format,
+                             std::is_same<uncvref_type<T>, T>::value
+                                 ? range_format::disabled
+                             : is_map<T>::value ? range_format::map
+                             : is_set<T>::value ? range_format::set
+                                                : range_format::sequence> {};
+
+template <range_format K>
+using range_format_constant = std::integral_constant<range_format, K>;
+
 // These are not generic lambdas for compatibility with C++11.
 template <typename ParseContext> struct parse_empty_specs {
   template <typename Formatter> FMT_CONSTEXPR void operator()(Formatter& f) {
@@ -305,8 +278,7 @@ template <typename FormatContext> struct format_tuple_element {
 
   template <typename T>
   void operator()(const formatter<T, char_type>& f, const T& v) {
-    if (i > 0)
-      ctx.advance_to(detail::copy_str<char_type>(separator, ctx.out()));
+    if (i > 0) ctx.advance_to(detail::copy<char_type>(separator, ctx.out()));
     ctx.advance_to(f.format(v, ctx));
     ++i;
   }
@@ -358,8 +330,7 @@ struct formatter<Tuple, Char,
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     auto it = ctx.begin();
-    if (it != ctx.end() && *it != '}')
-      FMT_THROW(format_error("invalid format specifier"));
+    if (it != ctx.end() && *it != '}') report_error("invalid format specifier");
     detail::for_each(formatters_, detail::parse_empty_specs<ParseContext>{ctx});
     return it;
   }
@@ -367,19 +338,17 @@ struct formatter<Tuple, Char,
   template <typename FormatContext>
   auto format(const Tuple& value, FormatContext& ctx) const
       -> decltype(ctx.out()) {
-    ctx.advance_to(detail::copy_str<Char>(opening_bracket_, ctx.out()));
+    ctx.advance_to(detail::copy<Char>(opening_bracket_, ctx.out()));
     detail::for_each2(
         formatters_, value,
         detail::format_tuple_element<FormatContext>{0, ctx, separator_});
-    return detail::copy_str<Char>(closing_bracket_, ctx.out());
+    return detail::copy<Char>(closing_bracket_, ctx.out());
   }
 };
 
 template <typename T, typename Char> struct is_range {
   static constexpr const bool value =
-      detail::is_range_<T>::value && !detail::is_std_string_like<T>::value &&
-      !std::is_convertible<T, std::basic_string<Char>>::value &&
-      !std::is_convertible<T, detail::std_string_view<Char>>::value;
+      detail::is_range_<T>::value && !detail::has_to_string_view<T>::value;
 };
 
 namespace detail {
@@ -401,8 +370,8 @@ template <typename Context> struct range_mapper {
 
 template <typename Char, typename Element>
 using range_formatter_type =
-    formatter<remove_cvref_t<decltype(range_mapper<buffer_context<Char>>{}.map(
-                  std::declval<Element>()))>,
+    formatter<remove_cvref_t<decltype(range_mapper<buffered_context<Char>>{}
+                                          .map(std::declval<Element>()))>,
               Char>;
 
 template <typename R>
@@ -438,6 +407,24 @@ struct range_formatter<
       detail::string_literal<Char, '['>{};
   basic_string_view<Char> closing_bracket_ =
       detail::string_literal<Char, ']'>{};
+  bool is_debug = false;
+
+  template <typename Output, typename It, typename Sentinel, typename U = T,
+            FMT_ENABLE_IF(std::is_same<U, Char>::value)>
+  auto write_debug_string(Output& out, It it, Sentinel end) const -> Output {
+    auto buf = basic_memory_buffer<Char>();
+    for (; it != end; ++it) buf.push_back(*it);
+    auto specs = format_specs();
+    specs.type = presentation_type::debug;
+    return detail::write<Char>(
+        out, basic_string_view<Char>(buf.data(), buf.size()), specs);
+  }
+
+  template <typename Output, typename It, typename Sentinel, typename U = T,
+            FMT_ENABLE_IF(!std::is_same<U, Char>::value)>
+  auto write_debug_string(Output& out, It, Sentinel) const -> Output {
+    return out;
+  }
 
  public:
   FMT_CONSTEXPR range_formatter() {}
@@ -460,17 +447,37 @@ struct range_formatter<
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     auto it = ctx.begin();
     auto end = ctx.end();
+    detail::maybe_set_debug_format(underlying_, true);
+    if (it == end) return underlying_.parse(ctx);
 
-    if (it != end && *it == 'n') {
+    switch (detail::to_ascii(*it)) {
+    case 'n':
       set_brackets({}, {});
       ++it;
+      break;
+    case '?':
+      is_debug = true;
+      set_brackets({}, {});
+      ++it;
+      if (it == end || *it != 's') report_error("invalid format specifier");
+      FMT_FALLTHROUGH;
+    case 's':
+      if (!std::is_same<T, Char>::value)
+        report_error("invalid format specifier");
+      if (!is_debug) {
+        set_brackets(detail::string_literal<Char, '"'>{},
+                     detail::string_literal<Char, '"'>{});
+        set_separator({});
+        detail::maybe_set_debug_format(underlying_, false);
+      }
+      ++it;
+      return it;
     }
 
     if (it != end && *it != '}') {
-      if (*it != ':') FMT_THROW(format_error("invalid format specifier"));
+      if (*it != ':') report_error("invalid format specifier");
+      detail::maybe_set_debug_format(underlying_, false);
       ++it;
-    } else {
-      detail::maybe_set_debug_format(underlying_, true);
     }
 
     ctx.advance_to(it);
@@ -479,80 +486,27 @@ struct range_formatter<
 
   template <typename R, typename FormatContext>
   auto format(R&& range, FormatContext& ctx) const -> decltype(ctx.out()) {
-    detail::range_mapper<buffer_context<Char>> mapper;
+    auto mapper = detail::range_mapper<buffered_context<Char>>();
     auto out = ctx.out();
-    out = detail::copy_str<Char>(opening_bracket_, out);
-    int i = 0;
     auto it = detail::range_begin(range);
     auto end = detail::range_end(range);
+    if (is_debug) return write_debug_string(out, std::move(it), end);
+
+    out = detail::copy<Char>(opening_bracket_, out);
+    int i = 0;
     for (; it != end; ++it) {
-      if (i > 0) out = detail::copy_str<Char>(separator_, out);
+      if (i > 0) out = detail::copy<Char>(separator_, out);
       ctx.advance_to(out);
-      auto&& item = *it;
+      auto&& item = *it;  // Need an lvalue
       out = underlying_.format(mapper.map(item), ctx);
       ++i;
     }
-    out = detail::copy_str<Char>(closing_bracket_, out);
+    out = detail::copy<Char>(closing_bracket_, out);
     return out;
   }
 };
 
-enum class range_format { disabled, map, set, sequence, string, debug_string };
-
-namespace detail {
-template <typename T>
-struct range_format_kind_
-    : std::integral_constant<range_format,
-                             std::is_same<uncvref_type<T>, T>::value
-                                 ? range_format::disabled
-                             : is_map<T>::value ? range_format::map
-                             : is_set<T>::value ? range_format::set
-                                                : range_format::sequence> {};
-
-template <range_format K, typename R, typename Char, typename Enable = void>
-struct range_default_formatter;
-
-template <range_format K>
-using range_format_constant = std::integral_constant<range_format, K>;
-
-template <range_format K, typename R, typename Char>
-struct range_default_formatter<
-    K, R, Char,
-    enable_if_t<(K == range_format::sequence || K == range_format::map ||
-                 K == range_format::set)>> {
-  using range_type = detail::maybe_const_range<R>;
-  range_formatter<detail::uncvref_type<range_type>, Char> underlying_;
-
-  FMT_CONSTEXPR range_default_formatter() { init(range_format_constant<K>()); }
-
-  FMT_CONSTEXPR void init(range_format_constant<range_format::set>) {
-    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
-                             detail::string_literal<Char, '}'>{});
-  }
-
-  FMT_CONSTEXPR void init(range_format_constant<range_format::map>) {
-    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
-                             detail::string_literal<Char, '}'>{});
-    underlying_.underlying().set_brackets({}, {});
-    underlying_.underlying().set_separator(
-        detail::string_literal<Char, ':', ' '>{});
-  }
-
-  FMT_CONSTEXPR void init(range_format_constant<range_format::sequence>) {}
-
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return underlying_.parse(ctx);
-  }
-
-  template <typename FormatContext>
-  auto format(range_type& range, FormatContext& ctx) const
-      -> decltype(ctx.out()) {
-    return underlying_.format(range, ctx);
-  }
-};
-}  // namespace detail
-
+FMT_EXPORT
 template <typename T, typename Char, typename Enable = void>
 struct range_format_kind
     : conditional_t<
@@ -562,16 +516,140 @@ struct range_format_kind
 template <typename R, typename Char>
 struct formatter<
     R, Char,
-    enable_if_t<conjunction<bool_constant<range_format_kind<R, Char>::value !=
-                                          range_format::disabled>
+    enable_if_t<conjunction<
+        bool_constant<
+            range_format_kind<R, Char>::value != range_format::disabled &&
+            range_format_kind<R, Char>::value != range_format::map &&
+            range_format_kind<R, Char>::value != range_format::string &&
+            range_format_kind<R, Char>::value != range_format::debug_string>
 // Workaround a bug in MSVC 2015 and earlier.
 #if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
-                            ,
-                            detail::is_formattable_delayed<R, Char>
+        ,
+        detail::is_formattable_delayed<R, Char>
 #endif
-                            >::value>>
-    : detail::range_default_formatter<range_format_kind<R, Char>::value, R,
-                                      Char> {
+        >::value>> {
+ private:
+  using range_type = detail::maybe_const_range<R>;
+  range_formatter<detail::uncvref_type<range_type>, Char> range_formatter_;
+
+ public:
+  using nonlocking = void;
+
+  FMT_CONSTEXPR formatter() {
+    if (detail::const_check(range_format_kind<R, Char>::value !=
+                            range_format::set))
+      return;
+    range_formatter_.set_brackets(detail::string_literal<Char, '{'>{},
+                                  detail::string_literal<Char, '}'>{});
+  }
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return range_formatter_.parse(ctx);
+  }
+
+  template <typename FormatContext>
+  auto format(range_type& range, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    return range_formatter_.format(range, ctx);
+  }
+};
+
+// A map formatter.
+template <typename R, typename Char>
+struct formatter<
+    R, Char,
+    enable_if_t<range_format_kind<R, Char>::value == range_format::map>> {
+ private:
+  using map_type = detail::maybe_const_range<R>;
+  using element_type = detail::uncvref_type<map_type>;
+
+  decltype(detail::tuple::get_formatters<element_type, Char>(
+      detail::tuple_index_sequence<element_type>())) formatters_;
+  bool no_delimiters_ = false;
+
+ public:
+  FMT_CONSTEXPR formatter() {}
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    auto it = ctx.begin();
+    auto end = ctx.end();
+    if (it != end) {
+      if (detail::to_ascii(*it) == 'n') {
+        no_delimiters_ = true;
+        ++it;
+      }
+      if (it != end && *it != '}') {
+        if (*it != ':') report_error("invalid format specifier");
+        ++it;
+      }
+      ctx.advance_to(it);
+    }
+    detail::for_each(formatters_, detail::parse_empty_specs<ParseContext>{ctx});
+    return it;
+  }
+
+  template <typename FormatContext>
+  auto format(map_type& map, FormatContext& ctx) const -> decltype(ctx.out()) {
+    auto out = ctx.out();
+    basic_string_view<Char> open = detail::string_literal<Char, '{'>{};
+    if (!no_delimiters_) out = detail::copy<Char>(open, out);
+    int i = 0;
+    auto mapper = detail::range_mapper<buffered_context<Char>>();
+    basic_string_view<Char> sep = detail::string_literal<Char, ',', ' '>{};
+    for (auto&& value : map) {
+      if (i > 0) out = detail::copy<Char>(sep, out);
+      ctx.advance_to(out);
+      detail::for_each2(formatters_, mapper.map(value),
+                        detail::format_tuple_element<FormatContext>{
+                            0, ctx, detail::string_literal<Char, ':', ' '>{}});
+      ++i;
+    }
+    basic_string_view<Char> close = detail::string_literal<Char, '}'>{};
+    if (!no_delimiters_) out = detail::copy<Char>(close, out);
+    return out;
+  }
+};
+
+// A (debug_)string formatter.
+template <typename R, typename Char>
+struct formatter<
+    R, Char,
+    enable_if_t<range_format_kind<R, Char>::value == range_format::string ||
+                range_format_kind<R, Char>::value ==
+                    range_format::debug_string>> {
+ private:
+  using range_type = detail::maybe_const_range<R>;
+  using string_type =
+      conditional_t<std::is_constructible<
+                        detail::std_string_view<Char>,
+                        decltype(detail::range_begin(std::declval<R>())),
+                        decltype(detail::range_end(std::declval<R>()))>::value,
+                    detail::std_string_view<Char>, std::basic_string<Char>>;
+
+  formatter<string_type, Char> underlying_;
+
+ public:
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return underlying_.parse(ctx);
+  }
+
+  template <typename FormatContext>
+  auto format(range_type& range, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+    if (detail::const_check(range_format_kind<R, Char>::value ==
+                            range_format::debug_string))
+      *out++ = '"';
+    out = underlying_.format(
+        string_type{detail::range_begin(range), detail::range_end(range)}, ctx);
+    if (detail::const_check(range_format_kind<R, Char>::value ==
+                            range_format::debug_string))
+      *out++ = '"';
+    return out;
+  }
 };
 
 template <typename It, typename Sentinel, typename Char = char>
@@ -581,7 +659,7 @@ struct join_view : detail::view {
   basic_string_view<Char> sep;
 
   join_view(It b, Sentinel e, basic_string_view<Char> s)
-      : begin(b), end(e), sep(s) {}
+      : begin(std::move(b)), end(e), sep(s) {}
 };
 
 template <typename It, typename Sentinel, typename Char>
@@ -595,60 +673,62 @@ struct formatter<join_view<It, Sentinel, Char>, Char> {
 #endif
   formatter<remove_cvref_t<value_type>, Char> value_formatter_;
 
+  using view_ref = conditional_t<std::is_copy_constructible<It>::value,
+                                 const join_view<It, Sentinel, Char>&,
+                                 join_view<It, Sentinel, Char>&&>;
+
  public:
+  using nonlocking = void;
+
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* {
     return value_formatter_.parse(ctx);
   }
 
   template <typename FormatContext>
-  auto format(const join_view<It, Sentinel, Char>& value,
-              FormatContext& ctx) const -> decltype(ctx.out()) {
-    auto it = value.begin;
+  auto format(view_ref& value, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto it = std::forward<view_ref>(value).begin;
     auto out = ctx.out();
-    if (it != value.end) {
+    if (it == value.end) return out;
+    out = value_formatter_.format(*it, ctx);
+    ++it;
+    while (it != value.end) {
+      out = detail::copy<Char>(value.sep.begin(), value.sep.end(), out);
+      ctx.advance_to(out);
       out = value_formatter_.format(*it, ctx);
       ++it;
-      while (it != value.end) {
-        out = detail::copy_str<Char>(value.sep.begin(), value.sep.end(), out);
-        ctx.advance_to(out);
-        out = value_formatter_.format(*it, ctx);
-        ++it;
-      }
     }
     return out;
   }
 };
 
-/**
-  Returns a view that formats the iterator range `[begin, end)` with elements
-  separated by `sep`.
- */
+/// Returns a view that formats the iterator range `[begin, end)` with elements
+/// separated by `sep`.
 template <typename It, typename Sentinel>
 auto join(It begin, Sentinel end, string_view sep) -> join_view<It, Sentinel> {
-  return {begin, end, sep};
+  return {std::move(begin), end, sep};
 }
 
 /**
-  \rst
-  Returns a view that formats `range` with elements separated by `sep`.
-
-  **Example**::
-
-    std::vector<int> v = {1, 2, 3};
-    fmt::print("{}", fmt::join(v, ", "));
-    // Output: "1, 2, 3"
-
-  ``fmt::join`` applies passed format specifiers to the range elements::
-
-    fmt::print("{:02}", fmt::join(v, ", "));
-    // Output: "01, 02, 03"
-  \endrst
+ * Returns a view that formats `range` with elements separated by `sep`.
+ *
+ * **Example**:
+ *
+ *     auto v = std::vector<int>{1, 2, 3};
+ *     fmt::print("{}", fmt::join(v, ", "));
+ *     // Output: 1, 2, 3
+ *
+ * `fmt::join` applies passed format specifiers to the range elements:
+ *
+ *     fmt::print("{:02}", fmt::join(v, ", "));
+ *     // Output: 01, 02, 03
  */
 template <typename Range>
-auto join(Range&& range, string_view sep)
-    -> join_view<detail::iterator_t<Range>, detail::sentinel_t<Range>> {
-  return join(std::begin(range), std::end(range), sep);
+auto join(Range&& r, string_view sep)
+    -> join_view<decltype(detail::range_begin(r)),
+                 decltype(detail::range_end(r))> {
+  return {detail::range_begin(r), detail::range_end(r), sep};
 }
 
 template <typename Char, typename... T> struct tuple_join_view : detail::view {
@@ -700,7 +780,7 @@ struct formatter<tuple_join_view<Char, T...>, Char> {
     if (N > 1) {
       auto end1 = do_parse(ctx, std::integral_constant<size_t, N - 1>());
       if (end != end1)
-        FMT_THROW(format_error("incompatible format specs for tuple elements"));
+        report_error("incompatible format specs for tuple elements");
     }
 #endif
     return end;
@@ -719,12 +799,10 @@ struct formatter<tuple_join_view<Char, T...>, Char> {
       typename FormatContext::iterator {
     auto out = std::get<sizeof...(T) - N>(formatters_)
                    .format(std::get<sizeof...(T) - N>(value.tuple), ctx);
-    if (N > 1) {
-      out = std::copy(value.sep.begin(), value.sep.end(), out);
-      ctx.advance_to(out);
-      return do_format(value, ctx, std::integral_constant<size_t, N - 1>());
-    }
-    return out;
+    if (N <= 1) return out;
+    out = detail::copy<Char>(value.sep, out);
+    ctx.advance_to(out);
+    return do_format(value, ctx, std::integral_constant<size_t, N - 1>());
   }
 };
 
@@ -769,15 +847,13 @@ struct formatter<
 FMT_BEGIN_EXPORT
 
 /**
-  \rst
-  Returns an object that formats `tuple` with elements separated by `sep`.
-
-  **Example**::
-
-    std::tuple<int, char> t = {1, 'a'};
-    fmt::print("{}", fmt::join(t, ", "));
-    // Output: "1, a"
-  \endrst
+ * Returns an object that formats `std::tuple` with elements separated by `sep`.
+ *
+ * **Example**:
+ *
+ *     auto t = std::tuple<int, char>{1, 'a'};
+ *     fmt::print("{}", fmt::join(t, ", "));
+ *     // Output: 1, a
  */
 template <typename... T>
 FMT_CONSTEXPR auto join(const std::tuple<T...>& tuple, string_view sep)
@@ -786,15 +862,13 @@ FMT_CONSTEXPR auto join(const std::tuple<T...>& tuple, string_view sep)
 }
 
 /**
-  \rst
-  Returns an object that formats `initializer_list` with elements separated by
-  `sep`.
-
-  **Example**::
-
-    fmt::print("{}", fmt::join({1, 2, 3}, ", "));
-    // Output: "1, 2, 3"
-  \endrst
+ * Returns an object that formats `std::initializer_list` with elements
+ * separated by `sep`.
+ *
+ * **Example**:
+ *
+ *     fmt::print("{}", fmt::join({1, 2, 3}, ", "));
+ *     // Output: "1, 2, 3"
  */
 template <typename T>
 auto join(std::initializer_list<T> list, string_view sep)
diff --git a/src/fmt/std.h b/src/fmt/std.h
index 7cff115920..fb43940bc0 100644
--- a/src/fmt/std.h
+++ b/src/fmt/std.h
@@ -8,39 +8,47 @@
 #ifndef FMT_STD_H_
 #define FMT_STD_H_
 
-#include <atomic>
-#include <bitset>
-#include <cstdlib>
-#include <exception>
-#include <memory>
-#include <thread>
-#include <type_traits>
-#include <typeinfo>
-#include <utility>
-#include <vector>
-
 #include "format.h"
 #include "ostream.h"
 
+#ifndef FMT_MODULE
+#  include <atomic>
+#  include <bitset>
+#  include <complex>
+#  include <cstdlib>
+#  include <exception>
+#  include <memory>
+#  include <thread>
+#  include <type_traits>
+#  include <typeinfo>
+#  include <utility>
+#  include <vector>
+
+// Check FMT_CPLUSPLUS to suppress a bogus warning in MSVC.
+#  if FMT_CPLUSPLUS >= 201703L
+#    if FMT_HAS_INCLUDE(<filesystem>)
+#      include <filesystem>
+#    endif
+#    if FMT_HAS_INCLUDE(<variant>)
+#      include <variant>
+#    endif
+#    if FMT_HAS_INCLUDE(<optional>)
+#      include <optional>
+#    endif
+#  endif
+// Use > instead of >= in the version check because <source_location> may be
+// available after C++17 but before C++20 is marked as implemented.
+#  if FMT_CPLUSPLUS > 201703L && FMT_HAS_INCLUDE(<source_location>)
+#    include <source_location>
+#  endif
+#  if FMT_CPLUSPLUS > 202002L && FMT_HAS_INCLUDE(<expected>)
+#    include <expected>
+#  endif
+#endif  // FMT_MODULE
+
 #if FMT_HAS_INCLUDE(<version>)
 #  include <version>
 #endif
-// Checking FMT_CPLUSPLUS for warning suppression in MSVC.
-#if FMT_CPLUSPLUS >= 201703L
-#  if FMT_HAS_INCLUDE(<filesystem>)
-#    include <filesystem>
-#  endif
-#  if FMT_HAS_INCLUDE(<variant>)
-#    include <variant>
-#  endif
-#  if FMT_HAS_INCLUDE(<optional>)
-#    include <optional>
-#  endif
-#endif
-
-#if FMT_CPLUSPLUS > 201703L && FMT_HAS_INCLUDE(<source_location>)
-#  include <source_location>
-#endif
 
 // GCC 4 does not support FMT_HAS_INCLUDE.
 #if FMT_HAS_INCLUDE(<cxxabi.h>) || defined(__GLIBCXX__)
@@ -52,17 +60,6 @@
 #  endif
 #endif
 
-// Check if typeid is available.
-#ifndef FMT_USE_TYPEID
-// __RTTI is for EDG compilers. In MSVC typeid is available without RTTI.
-#  if defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || FMT_MSC_VERSION || \
-      defined(__INTEL_RTTI__) || defined(__RTTI)
-#    define FMT_USE_TYPEID 1
-#  else
-#    define FMT_USE_TYPEID 0
-#  endif
-#endif
-
 // For older Xcode versions, __cpp_lib_xxx flags are inaccurately defined.
 #ifndef FMT_CPP_LIB_FILESYSTEM
 #  ifdef __cpp_lib_filesystem
@@ -117,7 +114,7 @@ void write_escaped_path(basic_memory_buffer<Char>& quoted,
 FMT_EXPORT
 template <typename Char> struct formatter<std::filesystem::path, Char> {
  private:
-  format_specs<Char> specs_;
+  format_specs specs_;
   detail::arg_ref<Char> width_ref_;
   bool debug_ = false;
   char path_type_ = 0;
@@ -137,18 +134,16 @@ template <typename Char> struct formatter<std::filesystem::path, Char> {
       debug_ = true;
       ++it;
     }
-    if (it != end && (*it == 'g')) path_type_ = *it++;
+    if (it != end && (*it == 'g')) path_type_ = detail::to_ascii(*it++);
     return it;
   }
 
   template <typename FormatContext>
   auto format(const std::filesystem::path& p, FormatContext& ctx) const {
     auto specs = specs_;
-#  ifdef _WIN32
-    auto path_string = !path_type_ ? p.native() : p.generic_wstring();
-#  else
-    auto path_string = !path_type_ ? p.native() : p.generic_string();
-#  endif
+    auto path_string =
+        !path_type_ ? p.native()
+                    : p.generic_string<std::filesystem::path::value_type>();
 
     detail::handle_dynamic_spec<detail::width_checker>(specs.width, width_ref_,
                                                        ctx);
@@ -163,6 +158,22 @@ template <typename Char> struct formatter<std::filesystem::path, Char> {
                          specs);
   }
 };
+
+class path : public std::filesystem::path {
+ public:
+  auto display_string() const -> std::string {
+    const std::filesystem::path& base = *this;
+    return fmt::format(FMT_STRING("{}"), base);
+  }
+  auto system_string() const -> std::string { return string(); }
+
+  auto generic_display_string() const -> std::string {
+    const std::filesystem::path& base = *this;
+    return fmt::format(FMT_STRING("{:g}"), base);
+  }
+  auto generic_system_string() const -> std::string { return generic_string(); }
+};
+
 FMT_END_NAMESPACE
 #endif  // FMT_CPP_LIB_FILESYSTEM
 
@@ -242,6 +253,56 @@ struct formatter<std::optional<T>, Char,
 FMT_END_NAMESPACE
 #endif  // __cpp_lib_optional
 
+#if defined(__cpp_lib_expected) || FMT_CPP_LIB_VARIANT
+
+FMT_BEGIN_NAMESPACE
+namespace detail {
+
+template <typename Char, typename OutputIt, typename T>
+auto write_escaped_alternative(OutputIt out, const T& v) -> OutputIt {
+  if constexpr (has_to_string_view<T>::value)
+    return write_escaped_string<Char>(out, detail::to_string_view(v));
+  if constexpr (std::is_same_v<T, Char>) return write_escaped_char(out, v);
+  return write<Char>(out, v);
+}
+
+}  // namespace detail
+
+FMT_END_NAMESPACE
+#endif
+
+#ifdef __cpp_lib_expected
+FMT_BEGIN_NAMESPACE
+
+FMT_EXPORT
+template <typename T, typename E, typename Char>
+struct formatter<std::expected<T, E>, Char,
+                 std::enable_if_t<is_formattable<T, Char>::value &&
+                                  is_formattable<E, Char>::value>> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename FormatContext>
+  auto format(const std::expected<T, E>& value, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+
+    if (value.has_value()) {
+      out = detail::write<Char>(out, "expected(");
+      out = detail::write_escaped_alternative<Char>(out, *value);
+    } else {
+      out = detail::write<Char>(out, "unexpected(");
+      out = detail::write_escaped_alternative<Char>(out, value.error());
+    }
+    *out++ = ')';
+    return out;
+  }
+};
+FMT_END_NAMESPACE
+#endif  // __cpp_lib_expected
+
 #ifdef __cpp_lib_source_location
 FMT_BEGIN_NAMESPACE
 FMT_EXPORT
@@ -291,16 +352,6 @@ template <typename T, typename C> class is_variant_formattable_ {
       decltype(check(variant_index_sequence<T>{}))::value;
 };
 
-template <typename Char, typename OutputIt, typename T>
-auto write_variant_alternative(OutputIt out, const T& v) -> OutputIt {
-  if constexpr (is_string<T>::value)
-    return write_escaped_string<Char>(out, detail::to_string_view(v));
-  else if constexpr (std::is_same_v<T, Char>)
-    return write_escaped_char(out, v);
-  else
-    return write<Char>(out, v);
-}
-
 }  // namespace detail
 
 template <typename T> struct is_variant_like {
@@ -346,7 +397,7 @@ struct formatter<
     FMT_TRY {
       std::visit(
           [&](const auto& v) {
-            out = detail::write_variant_alternative<Char>(out, v);
+            out = detail::write_escaped_alternative<Char>(out, v);
           },
           value);
     }
@@ -372,13 +423,102 @@ template <typename Char> struct formatter<std::error_code, Char> {
   FMT_CONSTEXPR auto format(const std::error_code& ec, FormatContext& ctx) const
       -> decltype(ctx.out()) {
     auto out = ctx.out();
-    out = detail::write_bytes(out, ec.category().name(), format_specs<Char>());
+    out = detail::write_bytes<Char>(out, ec.category().name(), format_specs());
     out = detail::write<Char>(out, Char(':'));
     out = detail::write<Char>(out, ec.value());
     return out;
   }
 };
 
+#if FMT_USE_RTTI
+namespace detail {
+
+template <typename Char, typename OutputIt>
+auto write_demangled_name(OutputIt out, const std::type_info& ti) -> OutputIt {
+#  ifdef FMT_HAS_ABI_CXA_DEMANGLE
+  int status = 0;
+  std::size_t size = 0;
+  std::unique_ptr<char, void (*)(void*)> demangled_name_ptr(
+      abi::__cxa_demangle(ti.name(), nullptr, &size, &status), &std::free);
+
+  string_view demangled_name_view;
+  if (demangled_name_ptr) {
+    demangled_name_view = demangled_name_ptr.get();
+
+    // Normalization of stdlib inline namespace names.
+    // libc++ inline namespaces.
+    //  std::__1::*       -> std::*
+    //  std::__1::__fs::* -> std::*
+    // libstdc++ inline namespaces.
+    //  std::__cxx11::*             -> std::*
+    //  std::filesystem::__cxx11::* -> std::filesystem::*
+    if (demangled_name_view.starts_with("std::")) {
+      char* begin = demangled_name_ptr.get();
+      char* to = begin + 5;  // std::
+      for (char *from = to, *end = begin + demangled_name_view.size();
+           from < end;) {
+        // This is safe, because demangled_name is NUL-terminated.
+        if (from[0] == '_' && from[1] == '_') {
+          char* next = from + 1;
+          while (next < end && *next != ':') next++;
+          if (next[0] == ':' && next[1] == ':') {
+            from = next + 2;
+            continue;
+          }
+        }
+        *to++ = *from++;
+      }
+      demangled_name_view = {begin, detail::to_unsigned(to - begin)};
+    }
+  } else {
+    demangled_name_view = string_view(ti.name());
+  }
+  return detail::write_bytes<Char>(out, demangled_name_view);
+#  elif FMT_MSC_VERSION
+  const string_view demangled_name(ti.name());
+  for (std::size_t i = 0; i < demangled_name.size(); ++i) {
+    auto sub = demangled_name;
+    sub.remove_prefix(i);
+    if (sub.starts_with("enum ")) {
+      i += 4;
+      continue;
+    }
+    if (sub.starts_with("class ") || sub.starts_with("union ")) {
+      i += 5;
+      continue;
+    }
+    if (sub.starts_with("struct ")) {
+      i += 6;
+      continue;
+    }
+    if (*sub.begin() != ' ') *out++ = *sub.begin();
+  }
+  return out;
+#  else
+  return detail::write_bytes<Char>(out, string_view(ti.name()));
+#  endif
+}
+
+}  // namespace detail
+
+FMT_EXPORT
+template <typename Char>
+struct formatter<std::type_info, Char  // DEPRECATED! Mixing code unit types.
+                 > {
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename Context>
+  auto format(const std::type_info& ti, Context& ctx) const
+      -> decltype(ctx.out()) {
+    return detail::write_demangled_name<Char>(ctx.out(), ti);
+  }
+};
+#endif
+
 FMT_EXPORT
 template <typename T, typename Char>
 struct formatter<
@@ -395,74 +535,23 @@ struct formatter<
     if (it == end || *it == '}') return it;
     if (*it == 't') {
       ++it;
-      with_typename_ = FMT_USE_TYPEID != 0;
+      with_typename_ = FMT_USE_RTTI != 0;
     }
     return it;
   }
 
-  template <typename OutputIt>
-  auto format(const std::exception& ex,
-              basic_format_context<OutputIt, Char>& ctx) const -> OutputIt {
-    format_specs<Char> spec;
+  template <typename Context>
+  auto format(const std::exception& ex, Context& ctx) const
+      -> decltype(ctx.out()) {
     auto out = ctx.out();
-    if (!with_typename_)
-      return detail::write_bytes(out, string_view(ex.what()), spec);
-
-#if FMT_USE_TYPEID
-    const std::type_info& ti = typeid(ex);
-#  ifdef FMT_HAS_ABI_CXA_DEMANGLE
-    int status = 0;
-    std::size_t size = 0;
-    std::unique_ptr<char, void (*)(void*)> demangled_name_ptr(
-        abi::__cxa_demangle(ti.name(), nullptr, &size, &status), &std::free);
-
-    string_view demangled_name_view;
-    if (demangled_name_ptr) {
-      demangled_name_view = demangled_name_ptr.get();
-
-      // Normalization of stdlib inline namespace names.
-      // libc++ inline namespaces.
-      //  std::__1::*       -> std::*
-      //  std::__1::__fs::* -> std::*
-      // libstdc++ inline namespaces.
-      //  std::__cxx11::*             -> std::*
-      //  std::filesystem::__cxx11::* -> std::filesystem::*
-      if (demangled_name_view.starts_with("std::")) {
-        char* begin = demangled_name_ptr.get();
-        char* to = begin + 5;  // std::
-        for (char *from = to, *end = begin + demangled_name_view.size();
-             from < end;) {
-          // This is safe, because demangled_name is NUL-terminated.
-          if (from[0] == '_' && from[1] == '_') {
-            char* next = from + 1;
-            while (next < end && *next != ':') next++;
-            if (next[0] == ':' && next[1] == ':') {
-              from = next + 2;
-              continue;
-            }
-          }
-          *to++ = *from++;
-        }
-        demangled_name_view = {begin, detail::to_unsigned(to - begin)};
-      }
-    } else {
-      demangled_name_view = string_view(ti.name());
+#if FMT_USE_RTTI
+    if (with_typename_) {
+      out = detail::write_demangled_name<Char>(out, typeid(ex));
+      *out++ = ':';
+      *out++ = ' ';
     }
-    out = detail::write_bytes(out, demangled_name_view, spec);
-#  elif FMT_MSC_VERSION
-    string_view demangled_name_view(ti.name());
-    if (demangled_name_view.starts_with("class "))
-      demangled_name_view.remove_prefix(6);
-    else if (demangled_name_view.starts_with("struct "))
-      demangled_name_view.remove_prefix(7);
-    out = detail::write_bytes(out, demangled_name_view, spec);
-#  else
-    out = detail::write_bytes(out, string_view(ti.name()), spec);
-#  endif
-    *out++ = ':';
-    *out++ = ' ';
-    return detail::write_bytes(out, string_view(ex.what()), spec);
 #endif
+    return detail::write_bytes<Char>(out, string_view(ex.what()));
   }
 };
 
@@ -509,6 +598,14 @@ struct formatter<BitRef, Char,
   }
 };
 
+template <typename T, typename Deleter>
+auto ptr(const std::unique_ptr<T, Deleter>& p) -> const void* {
+  return p.get();
+}
+template <typename T> auto ptr(const std::shared_ptr<T>& p) -> const void* {
+  return p.get();
+}
+
 FMT_EXPORT
 template <typename T, typename Char>
 struct formatter<std::atomic<T>, Char,
@@ -533,5 +630,70 @@ struct formatter<std::atomic_flag, Char> : formatter<bool, Char> {
 };
 #endif  // __cpp_lib_atomic_flag_test
 
+FMT_EXPORT
+template <typename T, typename Char> struct formatter<std::complex<T>, Char> {
+ private:
+  detail::dynamic_format_specs<Char> specs_;
+
+  template <typename FormatContext, typename OutputIt>
+  FMT_CONSTEXPR auto do_format(const std::complex<T>& c,
+                               detail::dynamic_format_specs<Char>& specs,
+                               FormatContext& ctx, OutputIt out) const
+      -> OutputIt {
+    if (c.real() != 0) {
+      *out++ = Char('(');
+      out = detail::write<Char>(out, c.real(), specs, ctx.locale());
+      specs.sign = sign::plus;
+      out = detail::write<Char>(out, c.imag(), specs, ctx.locale());
+      if (!detail::isfinite(c.imag())) *out++ = Char(' ');
+      *out++ = Char('i');
+      *out++ = Char(')');
+      return out;
+    }
+    out = detail::write<Char>(out, c.imag(), specs, ctx.locale());
+    if (!detail::isfinite(c.imag())) *out++ = Char(' ');
+    *out++ = Char('i');
+    return out;
+  }
+
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin();
+    return parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx,
+                              detail::type_constant<T, Char>::value);
+  }
+
+  template <typename FormatContext>
+  auto format(const std::complex<T>& c, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto specs = specs_;
+    if (specs.width_ref.kind != detail::arg_id_kind::none ||
+        specs.precision_ref.kind != detail::arg_id_kind::none) {
+      detail::handle_dynamic_spec<detail::width_checker>(specs.width,
+                                                         specs.width_ref, ctx);
+      detail::handle_dynamic_spec<detail::precision_checker>(
+          specs.precision, specs.precision_ref, ctx);
+    }
+
+    if (specs.width == 0) return do_format(c, specs, ctx, ctx.out());
+    auto buf = basic_memory_buffer<Char>();
+
+    auto outer_specs = format_specs();
+    outer_specs.width = specs.width;
+    outer_specs.fill = specs.fill;
+    outer_specs.align = specs.align;
+
+    specs.width = 0;
+    specs.fill = {};
+    specs.align = align::none;
+
+    do_format(c, specs, ctx, basic_appender<Char>(buf));
+    return detail::write<Char>(ctx.out(),
+                               basic_string_view<Char>(buf.data(), buf.size()),
+                               outer_specs);
+  }
+};
+
 FMT_END_NAMESPACE
 #endif  // FMT_STD_H_
diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h
index 1e791bb07b..b1f39ed222 100644
--- a/src/fmt/xchar.h
+++ b/src/fmt/xchar.h
@@ -8,13 +8,15 @@
 #ifndef FMT_XCHAR_H_
 #define FMT_XCHAR_H_
 
-#include <cwchar>
-
+#include "color.h"
 #include "format.h"
 #include "ranges.h"
 
-#ifndef FMT_STATIC_THOUSANDS_SEPARATOR
-#  include <locale>
+#ifndef FMT_MODULE
+#  include <cwchar>
+#  if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
+#    include <locale>
+#  endif
 #endif
 
 FMT_BEGIN_NAMESPACE
@@ -23,9 +25,24 @@ namespace detail {
 template <typename T>
 using is_exotic_char = bool_constant<!std::is_same<T, char>::value>;
 
-inline auto write_loc(back_insert_iterator<detail::buffer<wchar_t>> out,
-                      loc_value value, const format_specs<wchar_t>& specs,
-                      locale_ref loc) -> bool {
+template <typename S, typename = void> struct format_string_char {};
+
+template <typename S>
+struct format_string_char<
+    S, void_t<decltype(sizeof(detail::to_string_view(std::declval<S>())))>> {
+  using type = char_t<S>;
+};
+
+template <typename S>
+struct format_string_char<S, enable_if_t<is_compile_string<S>::value>> {
+  using type = typename S::char_type;
+};
+
+template <typename S>
+using format_string_char_t = typename format_string_char<S>::type;
+
+inline auto write_loc(basic_appender<wchar_t> out, loc_value value,
+                      const format_specs& specs, locale_ref loc) -> bool {
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
   auto& numpunct =
       std::use_facet<std::numpunct<wchar_t>>(loc.get<std::locale>());
@@ -42,7 +59,7 @@ FMT_BEGIN_EXPORT
 
 using wstring_view = basic_string_view<wchar_t>;
 using wformat_parse_context = basic_format_parse_context<wchar_t>;
-using wformat_context = buffer_context<wchar_t>;
+using wformat_context = buffered_context<wchar_t>;
 using wformat_args = basic_format_args<wformat_context>;
 using wmemory_buffer = basic_memory_buffer<wchar_t>;
 
@@ -59,14 +76,18 @@ inline auto runtime(wstring_view s) -> runtime_format_string<wchar_t> {
 #endif
 
 template <> struct is_char<wchar_t> : std::true_type {};
-template <> struct is_char<detail::char8_type> : std::true_type {};
 template <> struct is_char<char16_t> : std::true_type {};
 template <> struct is_char<char32_t> : std::true_type {};
 
+#ifdef __cpp_char8_t
+template <>
+struct is_char<char8_t> : bool_constant<detail::is_utf8_enabled()> {};
+#endif
+
 template <typename... T>
-constexpr auto make_wformat_args(const T&... args)
-    -> format_arg_store<wformat_context, T...> {
-  return {args...};
+constexpr auto make_wformat_args(T&... args)
+    -> decltype(fmt::make_format_args<wformat_context>(args...)) {
+  return fmt::make_format_args<wformat_context>(args...);
 }
 
 inline namespace literals {
@@ -105,7 +126,7 @@ auto join(const std::tuple<T...>& tuple, basic_string_view<wchar_t> sep)
 
 template <typename Char, FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
 auto vformat(basic_string_view<Char> format_str,
-             basic_format_args<buffer_context<type_identity_t<Char>>> args)
+             typename detail::vformat_args<Char>::type args)
     -> std::basic_string<Char> {
   auto buf = basic_memory_buffer<Char>();
   detail::vformat_to(buf, format_str, args);
@@ -117,63 +138,74 @@ auto format(wformat_string<T...> fmt, T&&... args) -> std::wstring {
   return vformat(fmt::wstring_view(fmt), fmt::make_wformat_args(args...));
 }
 
+template <typename OutputIt, typename... T>
+auto format_to(OutputIt out, wformat_string<T...> fmt, T&&... args)
+    -> OutputIt {
+  return vformat_to(out, fmt::wstring_view(fmt),
+                    fmt::make_wformat_args(args...));
+}
+
 // Pass char_t as a default template parameter instead of using
 // std::basic_string<char_t<S>> to reduce the symbol size.
-template <typename S, typename... T, typename Char = char_t<S>,
+template <typename S, typename... T,
+          typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(!std::is_same<Char, char>::value &&
                         !std::is_same<Char, wchar_t>::value)>
 auto format(const S& format_str, T&&... args) -> std::basic_string<Char> {
   return vformat(detail::to_string_view(format_str),
-                 fmt::make_format_args<buffer_context<Char>>(args...));
+                 fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
-template <typename Locale, typename S, typename Char = char_t<S>,
+template <typename Locale, typename S,
+          typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(detail::is_locale<Locale>::value&&
                             detail::is_exotic_char<Char>::value)>
-inline auto vformat(
-    const Locale& loc, const S& format_str,
-    basic_format_args<buffer_context<type_identity_t<Char>>> args)
+inline auto vformat(const Locale& loc, const S& format_str,
+                    typename detail::vformat_args<Char>::type args)
     -> std::basic_string<Char> {
   return detail::vformat(loc, detail::to_string_view(format_str), args);
 }
 
-template <typename Locale, typename S, typename... T, typename Char = char_t<S>,
+template <typename Locale, typename S, typename... T,
+          typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(detail::is_locale<Locale>::value&&
                             detail::is_exotic_char<Char>::value)>
 inline auto format(const Locale& loc, const S& format_str, T&&... args)
     -> std::basic_string<Char> {
-  return detail::vformat(loc, detail::to_string_view(format_str),
-                         fmt::make_format_args<buffer_context<Char>>(args...));
+  return detail::vformat(
+      loc, detail::to_string_view(format_str),
+      fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
-template <typename OutputIt, typename S, typename Char = char_t<S>,
+template <typename OutputIt, typename S,
+          typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
 auto vformat_to(OutputIt out, const S& format_str,
-                basic_format_args<buffer_context<type_identity_t<Char>>> args)
-    -> OutputIt {
+                typename detail::vformat_args<Char>::type args) -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
   detail::vformat_to(buf, detail::to_string_view(format_str), args);
   return detail::get_iterator(buf, out);
 }
 
 template <typename OutputIt, typename S, typename... T,
-          typename Char = char_t<S>,
-          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
-                            detail::is_exotic_char<Char>::value)>
+          typename Char = detail::format_string_char_t<S>,
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value &&
+                        !std::is_same<Char, char>::value &&
+                        !std::is_same<Char, wchar_t>::value)>
 inline auto format_to(OutputIt out, const S& fmt, T&&... args) -> OutputIt {
   return vformat_to(out, detail::to_string_view(fmt),
-                    fmt::make_format_args<buffer_context<Char>>(args...));
+                    fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename OutputIt, typename... Args,
-          typename Char = char_t<S>,
+          typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_locale<Locale>::value&&
                                 detail::is_exotic_char<Char>::value)>
-inline auto vformat_to(
-    OutputIt out, const Locale& loc, const S& format_str,
-    basic_format_args<buffer_context<type_identity_t<Char>>> args) -> OutputIt {
+inline auto vformat_to(OutputIt out, const Locale& loc, const S& format_str,
+                       typename detail::vformat_args<Char>::type args)
+    -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
   vformat_to(buf, detail::to_string_view(format_str), args,
              detail::locale_ref(loc));
@@ -181,7 +213,7 @@ inline auto vformat_to(
 }
 
 template <typename OutputIt, typename Locale, typename S, typename... T,
-          typename Char = char_t<S>,
+          typename Char = detail::format_string_char_t<S>,
           bool enable = detail::is_output_iterator<OutputIt, Char>::value &&
                         detail::is_locale<Locale>::value &&
                         detail::is_exotic_char<Char>::value>
@@ -189,15 +221,15 @@ inline auto format_to(OutputIt out, const Locale& loc, const S& format_str,
                       T&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
   return vformat_to(out, loc, detail::to_string_view(format_str),
-                    fmt::make_format_args<buffer_context<Char>>(args...));
+                    fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename Char, typename... Args,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
-inline auto vformat_to_n(
-    OutputIt out, size_t n, basic_string_view<Char> format_str,
-    basic_format_args<buffer_context<type_identity_t<Char>>> args)
+inline auto vformat_to_n(OutputIt out, size_t n,
+                         basic_string_view<Char> format_str,
+                         typename detail::vformat_args<Char>::type args)
     -> format_to_n_result<OutputIt> {
   using traits = detail::fixed_buffer_traits;
   auto buf = detail::iterator_buffer<OutputIt, Char, traits>(out, n);
@@ -206,21 +238,22 @@ inline auto vformat_to_n(
 }
 
 template <typename OutputIt, typename S, typename... T,
-          typename Char = char_t<S>,
+          typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to_n(OutputIt out, size_t n, const S& fmt, T&&... args)
     -> format_to_n_result<OutputIt> {
-  return vformat_to_n(out, n, detail::to_string_view(fmt),
-                      fmt::make_format_args<buffer_context<Char>>(args...));
+  return vformat_to_n(out, n, fmt::basic_string_view<Char>(fmt),
+                      fmt::make_format_args<buffered_context<Char>>(args...));
 }
 
-template <typename S, typename... T, typename Char = char_t<S>,
+template <typename S, typename... T,
+          typename Char = detail::format_string_char_t<S>,
           FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
 inline auto formatted_size(const S& fmt, T&&... args) -> size_t {
   auto buf = detail::counting_buffer<Char>();
   detail::vformat_to(buf, detail::to_string_view(fmt),
-                     fmt::make_format_args<buffer_context<Char>>(args...));
+                     fmt::make_format_args<buffered_context<Char>>(args...));
   return buf.count();
 }
 
@@ -254,9 +287,32 @@ template <typename... T> void println(wformat_string<T...> fmt, T&&... args) {
   return print(L"{}\n", fmt::format(fmt, std::forward<T>(args)...));
 }
 
-/**
-  Converts *value* to ``std::wstring`` using the default format for type *T*.
- */
+inline auto vformat(const text_style& ts, wstring_view fmt, wformat_args args)
+    -> std::wstring {
+  auto buf = wmemory_buffer();
+  detail::vformat_to(buf, ts, fmt, args);
+  return fmt::to_string(buf);
+}
+
+template <typename... T>
+inline auto format(const text_style& ts, wformat_string<T...> fmt, T&&... args)
+    -> std::wstring {
+  return fmt::vformat(ts, fmt, fmt::make_wformat_args(args...));
+}
+
+template <typename... T>
+FMT_DEPRECATED void print(std::FILE* f, const text_style& ts,
+                          wformat_string<T...> fmt, const T&... args) {
+  vprint(f, ts, fmt, fmt::make_wformat_args(args...));
+}
+
+template <typename... T>
+FMT_DEPRECATED void print(const text_style& ts, wformat_string<T...> fmt,
+                          const T&... args) {
+  return print(stdout, ts, fmt, args...);
+}
+
+/// Converts `value` to `std::wstring` using the default format for type `T`.
 template <typename T> inline auto to_wstring(const T& value) -> std::wstring {
   return format(FMT_STRING(L"{}"), value);
 }
diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp
index 3338d13cae..5f8c8bc981 100644
--- a/src/fmtlib_os.cpp
+++ b/src/fmtlib_os.cpp
@@ -13,47 +13,51 @@
 
 #include "fmt/os.h"
 
-#include <climits>
+#ifndef FMT_MODULE
+#  include <climits>
 
-#if FMT_USE_FCNTL
-#  include <sys/stat.h>
-#  include <sys/types.h>
+#  if FMT_USE_FCNTL
+#    include <sys/stat.h>
+#    include <sys/types.h>
 
-#  ifdef _WRS_KERNEL    // VxWorks7 kernel
-#    include <ioLib.h>  // getpagesize
+#    ifdef _WRS_KERNEL    // VxWorks7 kernel
+#      include <ioLib.h>  // getpagesize
+#    endif
+
+#    ifndef _WIN32
+#      include <unistd.h>
+#    else
+#      ifndef WIN32_LEAN_AND_MEAN
+#        define WIN32_LEAN_AND_MEAN
+#      endif
+#      include <io.h>
+#    endif  // _WIN32
+#  endif    // FMT_USE_FCNTL
+
+#  ifdef _WIN32
+#    include <windows.h>
 #  endif
-
-#  ifndef _WIN32
-#    include <unistd.h>
-#  else
-#    ifndef WIN32_LEAN_AND_MEAN
-#      define WIN32_LEAN_AND_MEAN
-#    endif
-#    include <io.h>
-
-#    ifndef S_IRUSR
-#      define S_IRUSR _S_IREAD
-#    endif
-#    ifndef S_IWUSR
-#      define S_IWUSR _S_IWRITE
-#    endif
-#    ifndef S_IRGRP
-#      define S_IRGRP 0
-#    endif
-#    ifndef S_IWGRP
-#      define S_IWGRP 0
-#    endif
-#    ifndef S_IROTH
-#      define S_IROTH 0
-#    endif
-#    ifndef S_IWOTH
-#      define S_IWOTH 0
-#    endif
-#  endif  // _WIN32
-#endif    // FMT_USE_FCNTL
+#endif
 
 #ifdef _WIN32
-#  include <windows.h>
+#  ifndef S_IRUSR
+#    define S_IRUSR _S_IREAD
+#  endif
+#  ifndef S_IWUSR
+#    define S_IWUSR _S_IWRITE
+#  endif
+#  ifndef S_IRGRP
+#    define S_IRGRP 0
+#  endif
+#  ifndef S_IWGRP
+#    define S_IWGRP 0
+#  endif
+#  ifndef S_IROTH
+#    define S_IROTH 0
+#  endif
+#  ifndef S_IWOTH
+#    define S_IWOTH 0
+#  endif
 #endif
 
 namespace {
@@ -183,12 +187,14 @@ void buffered_file::close() {
 }
 
 int buffered_file::descriptor() const {
-#if !defined(fileno)
+#ifdef FMT_HAS_SYSTEM
+  // fileno is a macro on OpenBSD.
+#  ifdef fileno
+#    undef fileno
+#  endif
   int fd = FMT_POSIX_CALL(fileno(file_));
-#elif defined(FMT_HAS_SYSTEM)
-  // fileno is a macro on OpenBSD so we cannot use FMT_POSIX_CALL.
-#  define FMT_DISABLE_MACRO
-  int fd = FMT_SYSTEM(fileno FMT_DISABLE_MACRO(file_));
+#elif defined(_WIN32)
+  int fd = _fileno(file_);
 #else
   int fd = fileno(file_);
 #endif
@@ -380,7 +386,7 @@ file_buffer::file_buffer(cstring_view path, const ostream_params& params)
   set(new char[params.buffer_size], params.buffer_size);
 }
 
-file_buffer::file_buffer(file_buffer&& other)
+file_buffer::file_buffer(file_buffer&& other) noexcept
     : buffer<char>(grow, other.data(), other.size(), other.capacity()),
       file_(std::move(other.file_)) {
   other.clear();

From f25c530c046bdc57758711d712cef60e248baa02 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Oct 2024 14:56:28 -0400
Subject: [PATCH 177/336] recover compilation with MSVC++

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

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 1bd387b5b9..0c235fa0ba 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -165,6 +165,7 @@ if(MSVC)
     add_compile_options(/wd4267)
     add_compile_options(/wd4250)
     add_compile_options(/EHsc)
+    add_compile_options(/utf-8)
   endif()
   add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
 endif()

From 0e10ed24fe13a4ae39674d8ebb2b3951fea6bb9a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Oct 2024 15:19:56 -0400
Subject: [PATCH 178/336] fix compilation issue with MSVC++

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

diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 21b04268c4..4882c39403 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -35,6 +35,7 @@
 #include <cmath>
 #include <cstring>
 #include <exception>
+#include <iterator>
 #include <stdexcept>
 #include <unordered_map>
 

From d6562b7514410a9e99241bbeb82e8272ab589333 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Thu, 3 Oct 2024 19:30:09 +0000
Subject: [PATCH 179/336] fix-whitespace

---
 src/COLLOID/pair_brownian.cpp                 |   2 +-
 src/COLLOID/pair_lubricate.cpp                |   2 +-
 src/KOKKOS/pair_brownian_kokkos.cpp           | 356 +++++++++---------
 src/KOKKOS/pair_brownian_kokkos.h             |  42 +--
 src/KOKKOS/pair_gran_hooke_history_kokkos.cpp |  38 +-
 5 files changed, 220 insertions(+), 220 deletions(-)

diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index 885a7f6b97..db58bc7bfe 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -55,7 +55,7 @@ PairBrownian::PairBrownian(LAMMPS *lmp) : Pair(lmp)
 PairBrownian::~PairBrownian()
 {
   if(copymode) return;
-  
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index b697552377..d758ac8840 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -57,7 +57,7 @@ PairLubricate::PairLubricate(LAMMPS *lmp) : Pair(lmp)
 PairLubricate::~PairLubricate()
 {
   if (copymode) return;
-  
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/KOKKOS/pair_brownian_kokkos.cpp b/src/KOKKOS/pair_brownian_kokkos.cpp
index a35c7e1fec..406ec033a5 100644
--- a/src/KOKKOS/pair_brownian_kokkos.cpp
+++ b/src/KOKKOS/pair_brownian_kokkos.cpp
@@ -47,7 +47,7 @@ enum { EDGE, CONSTANT, VARIABLE };
 
 template<class DeviceType>
 PairBrownianKokkos<DeviceType>::PairBrownianKokkos(LAMMPS *lmp) : PairBrownian(lmp),
-								  rand_pool(seed + comm->me)
+                                                                  rand_pool(seed + comm->me)
 {
   respa_enable = 0;
 
@@ -115,7 +115,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   // This section of code adjusts R0/RT0/RS0 if necessary due to changes
   // in the volume fraction as a result of fix deform or moving walls
-  
+
   double dims[3], wallcoord;
   if (flagVF)                             // Flag for volume fraction corrections
     if (flagdeform || flagwall == 2) {    // Possible changes in volume fraction
@@ -158,7 +158,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   prethermostat = sqrt(24.0 * force->boltz * t_target / update->dt);
   prethermostat *= sqrt(force->vxmu2f / force->ftm2v / force->mvv2e);
-  
+
   // reallocate per-atom arrays if necessary
 
   if (vflag_atom) {
@@ -193,7 +193,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_ilist = k_list->d_ilist;
 
   copymode = 1;
-  
+
   EV_FLOAT ev;
 
   if (flagfld) { // FLAGFLD == 1
@@ -245,7 +245,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
       }
     }
   }
-  
+
   if (vflag_global) {
     virial[0] += ev.v[0];
     virial[1] += ev.v[1];
@@ -259,7 +259,7 @@ void PairBrownianKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     k_vatom.template modify<DeviceType>();
     k_vatom.template sync<LMPHostType>();
   }
-  
+
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
 
   copymode = 0;
@@ -269,13 +269,13 @@ template<class DeviceType>
 template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
 KOKKOS_INLINE_FUNCTION
 void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG,NEWTON_PAIR,VFLAG,FLAGFLD>, const int ii, EV_FLOAT &ev) const {
-  
+
   // The f and torque arrays are atomic for Half/Thread neighbor style
   Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
   Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;
 
   rand_type rand_gen = rand_pool.get_state();
-  
+
   const int i = d_ilist[ii];
   const X_FLOAT xtmp = x(i,0);
   const X_FLOAT ytmp = x(i,1);
@@ -286,7 +286,7 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
 
   LMP_FLOAT a_sq, a_sh, a_pu;
   LMP_FLOAT xl[3], p1[3], p2[3], p3[3];
-  
+
   F_FLOAT fx_i = 0.0;
   F_FLOAT fy_i = 0.0;
   F_FLOAT fz_i = 0.0;
@@ -294,7 +294,7 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
   F_FLOAT torquex_i = 0.0;
   F_FLOAT torquey_i = 0.0;
   F_FLOAT torquez_i = 0.0;
-  
+
   if (FLAGFLD) {
     fx_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
     fy_i = prethermostat * sqrt(R0) * (rand_gen.drand() - 0.5);
@@ -307,170 +307,170 @@ void PairBrownianKokkos<DeviceType>::operator()(TagPairBrownianCompute<NEIGHFLAG
   }
 
   if (flagHI) {
-    
+
     for (int jj = 0; jj < jnum; jj++) {
       int j = d_neighbors(i,jj);
       j &= NEIGHMASK;
-      
+
       const X_FLOAT delx = xtmp - x(j,0);
       const X_FLOAT dely = ytmp - x(j,1);
       const X_FLOAT delz = ztmp - x(j,2);
       const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
       const int jtype = type[j];
-      
+
       if(rsq < d_cutsq(itype,jtype)) {
-	
-  	const LMP_FLOAT r = sqrt(rsq);
-	
-   	// scalar resistances a_sq and a_sh
-	
-   	LMP_FLOAT h_sep = r - 2.0 * radi;
-	
-   	// if less than minimum gap, use minimum gap instead
-	
-	if (r < d_cut_inner(itype,jtype)) h_sep = d_cut_inner(itype,jtype) - 2.0 * radi;
-	
-	// scale h_sep by radi
-	
-	h_sep = h_sep / radi;
-	
-	if (flaglog) {
-	  a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep + 9.0 / 40.0 * log(1.0 / h_sep));
-	  a_sh = 6.0 * MY_PI * mu * radi * (1.0 / 6.0 * log(1.0 / h_sep));
-	  a_pu = 8.0 * MY_PI * mu * cube(radi) * (3.0 / 160.0 * log(1.0 / h_sep));
-	} else
-	  a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep);
-	
-	// generate the Pairwise Brownian Force: a_sq
-	
-   	LMP_FLOAT Fbmag = prethermostat * sqrt(a_sq);
-	
-	// generate a random number
 
-   	LMP_FLOAT randr = rand_gen.drand() - 0.5;
-	
-	// contribution due to Brownian motion
-	
-	F_FLOAT fx = Fbmag * randr * delx / r;
-	F_FLOAT fy = Fbmag * randr * dely / r;
-	F_FLOAT fz = Fbmag * randr * delz / r;
-  	
-	// add terms due to a_sh
+        const LMP_FLOAT r = sqrt(rsq);
 
-	if (flaglog) {
-  	  
-	  // generate two orthogonal vectors to the line of centers
-	  
-	  p1[0] = delx / r;
-	  p1[1] = dely / r;
-	  p1[2] = delz / r;
-	  set_3_orthogonal_vectors(p1, p2, p3);
-  	  
-	  // magnitude
-	  
-	  Fbmag = prethermostat * sqrt(a_sh);
-	  
-	  // force in each of the two directions
+        // scalar resistances a_sq and a_sh
 
-	  randr = rand_gen.drand() - 0.5;
-	  
-	  fx += Fbmag * randr * p2[0];
-	  fy += Fbmag * randr * p2[1];
-	  fz += Fbmag * randr * p2[2];
+        LMP_FLOAT h_sep = r - 2.0 * radi;
 
-	  randr = rand_gen.drand() - 0.5;
-	  
-	  fx += Fbmag * randr * p3[0];
-	  fy += Fbmag * randr * p3[1];
-	  fz += Fbmag * randr * p3[2];
-   	}
+        // if less than minimum gap, use minimum gap instead
 
-	// scale forces to appropriate units
+        if (r < d_cut_inner(itype,jtype)) h_sep = d_cut_inner(itype,jtype) - 2.0 * radi;
 
-	fx = vxmu2f * fx;
-	fy = vxmu2f * fy;
-	fz = vxmu2f * fz;
-  	
-	// sum to total force
-  	
-   	fx_i -= fx;
-   	fy_i -= fy;
-   	fz_i -= fz;
-  	
-   	if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
-   	  a_f(j,0) += fx;
-   	  a_f(j,1) += fy;
-   	  a_f(j,2) += fz;
-   	}
+        // scale h_sep by radi
 
-	// torque due to the Brownian Force
+        h_sep = h_sep / radi;
 
-	if (flaglog) {
-	  
-	  // location of the point of closest approach on I from its center
-	  
-	  xl[0] = -delx / r * radi;
-	  xl[1] = -dely / r * radi;
-	  xl[2] = -delz / r * radi;
-	  
-	  // torque = xl_cross_F
-	  
-	  F_FLOAT tx = xl[1] * fz - xl[2] * fy;
-	  F_FLOAT ty = xl[2] * fx - xl[0] * fz;
-	  F_FLOAT tz = xl[0] * fy - xl[1] * fx;
-	  
-	  // torque is same on both particles
-	  
-	  torquex_i -= tx;
-	  torquey_i -= ty;
-	  torquez_i -= tz;
-	  
-	  if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
-	    a_torque(j,0) -= tx;
-	    a_torque(j,1) -= ty;
-	    a_torque(j,2) -= tz;
-	  }
-	  
-	  // torque due to a_pu
-	  
-	  Fbmag = prethermostat * sqrt(a_pu);
-	  
-	  // force in each direction
+        if (flaglog) {
+          a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep + 9.0 / 40.0 * log(1.0 / h_sep));
+          a_sh = 6.0 * MY_PI * mu * radi * (1.0 / 6.0 * log(1.0 / h_sep));
+          a_pu = 8.0 * MY_PI * mu * cube(radi) * (3.0 / 160.0 * log(1.0 / h_sep));
+        } else
+          a_sq = 6.0 * MY_PI * mu * radi * (1.0 / 4.0 / h_sep);
 
-	  randr = rand_gen.drand() - 0.5;
-	  
-	  tx = Fbmag * randr * p2[0];
-	  ty = Fbmag * randr * p2[1];
-	  tz = Fbmag * randr * p2[2];
+        // generate the Pairwise Brownian Force: a_sq
 
-	  randr = rand_gen.drand() - 0.5;
-	  
-	  tx += Fbmag * randr * p3[0];
-	  ty += Fbmag * randr * p3[1];
-	  tz += Fbmag * randr * p3[2];
-	  
-	  // torque has opposite sign on two particles
-	  
-	  torquex_i -= tx;
-	  torquey_i -= ty;
-	  torquez_i -= tz;
-	  
-	  if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
-	    a_torque(j,0) += tx;
-	    a_torque(j,1) += ty;
-	    a_torque(j,2) += tz;
-	  }
-	}
-	
-	if (VFLAG)
+        LMP_FLOAT Fbmag = prethermostat * sqrt(a_sq);
+
+        // generate a random number
+
+        LMP_FLOAT randr = rand_gen.drand() - 0.5;
+
+        // contribution due to Brownian motion
+
+        F_FLOAT fx = Fbmag * randr * delx / r;
+        F_FLOAT fy = Fbmag * randr * dely / r;
+        F_FLOAT fz = Fbmag * randr * delz / r;
+
+        // add terms due to a_sh
+
+        if (flaglog) {
+
+          // generate two orthogonal vectors to the line of centers
+
+          p1[0] = delx / r;
+          p1[1] = dely / r;
+          p1[2] = delz / r;
+          set_3_orthogonal_vectors(p1, p2, p3);
+
+          // magnitude
+
+          Fbmag = prethermostat * sqrt(a_sh);
+
+          // force in each of the two directions
+
+          randr = rand_gen.drand() - 0.5;
+
+          fx += Fbmag * randr * p2[0];
+          fy += Fbmag * randr * p2[1];
+          fz += Fbmag * randr * p2[2];
+
+          randr = rand_gen.drand() - 0.5;
+
+          fx += Fbmag * randr * p3[0];
+          fy += Fbmag * randr * p3[1];
+          fz += Fbmag * randr * p3[2];
+        }
+
+        // scale forces to appropriate units
+
+        fx = vxmu2f * fx;
+        fy = vxmu2f * fy;
+        fz = vxmu2f * fz;
+
+        // sum to total force
+
+        fx_i -= fx;
+        fy_i -= fy;
+        fz_i -= fz;
+
+        if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+          a_f(j,0) += fx;
+          a_f(j,1) += fy;
+          a_f(j,2) += fz;
+        }
+
+        // torque due to the Brownian Force
+
+        if (flaglog) {
+
+          // location of the point of closest approach on I from its center
+
+          xl[0] = -delx / r * radi;
+          xl[1] = -dely / r * radi;
+          xl[2] = -delz / r * radi;
+
+          // torque = xl_cross_F
+
+          F_FLOAT tx = xl[1] * fz - xl[2] * fy;
+          F_FLOAT ty = xl[2] * fx - xl[0] * fz;
+          F_FLOAT tz = xl[0] * fy - xl[1] * fx;
+
+          // torque is same on both particles
+
+          torquex_i -= tx;
+          torquey_i -= ty;
+          torquez_i -= tz;
+
+          if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+            a_torque(j,0) -= tx;
+            a_torque(j,1) -= ty;
+            a_torque(j,2) -= tz;
+          }
+
+          // torque due to a_pu
+
+          Fbmag = prethermostat * sqrt(a_pu);
+
+          // force in each direction
+
+          randr = rand_gen.drand() - 0.5;
+
+          tx = Fbmag * randr * p2[0];
+          ty = Fbmag * randr * p2[1];
+          tz = Fbmag * randr * p2[2];
+
+          randr = rand_gen.drand() - 0.5;
+
+          tx += Fbmag * randr * p3[0];
+          ty += Fbmag * randr * p3[1];
+          tz += Fbmag * randr * p3[2];
+
+          // torque has opposite sign on two particles
+
+          torquex_i -= tx;
+          torquey_i -= ty;
+          torquez_i -= tz;
+
+          if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) {
+            a_torque(j,0) += tx;
+            a_torque(j,1) += ty;
+            a_torque(j,2) += tz;
+          }
+        }
+
+        if (VFLAG)
           ev_tally_xyz<NEIGHFLAG, NEWTON_PAIR>(ev, i, j, -fx, -fy, -fz, delx, dely, delz);
       }
     }
-    
+
   } // if(flagHI)
-  
+
   rand_pool.free_state(rand_gen);
-    
+
   a_f(i,0) += fx_i;
   a_f(i,1) += fy_i;
   a_f(i,2) += fz_i;
@@ -505,33 +505,33 @@ void PairBrownianKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT & ev, int i, int j,
   const F_FLOAT v3 = delx*fy;
   const F_FLOAT v4 = delx*fz;
   const F_FLOAT v5 = dely*fz;
-  
+
   if (vflag_global) {
     if (NEIGHFLAG != FULL) {
       if (NEWTON_PAIR) { // neigh half, newton on
-	ev.v[0] += v0;
-	ev.v[1] += v1;
-	ev.v[2] += v2;
-	ev.v[3] += v3;
-	ev.v[4] += v4;
-	ev.v[5] += v5;
+        ev.v[0] += v0;
+        ev.v[1] += v1;
+        ev.v[2] += v2;
+        ev.v[3] += v3;
+        ev.v[4] += v4;
+        ev.v[5] += v5;
       } else { // neigh half, newton off
-	if (i < nlocal) {
-	  ev.v[0] += 0.5*v0;
-	  ev.v[1] += 0.5*v1;
-	  ev.v[2] += 0.5*v2;
-	  ev.v[3] += 0.5*v3;
-	  ev.v[4] += 0.5*v4;
-	  ev.v[5] += 0.5*v5;
-	}
-	if (j < nlocal) {
-	  ev.v[0] += 0.5*v0;
-	  ev.v[1] += 0.5*v1;
-	  ev.v[2] += 0.5*v2;
-	  ev.v[3] += 0.5*v3;
-	  ev.v[4] += 0.5*v4;
-	  ev.v[5] += 0.5*v5;
-	}
+        if (i < nlocal) {
+          ev.v[0] += 0.5*v0;
+          ev.v[1] += 0.5*v1;
+          ev.v[2] += 0.5*v2;
+          ev.v[3] += 0.5*v3;
+          ev.v[4] += 0.5*v4;
+          ev.v[5] += 0.5*v5;
+        }
+        if (j < nlocal) {
+          ev.v[0] += 0.5*v0;
+          ev.v[1] += 0.5*v1;
+          ev.v[2] += 0.5*v2;
+          ev.v[3] += 0.5*v3;
+          ev.v[4] += 0.5*v4;
+          ev.v[5] += 0.5*v5;
+        }
       }
     } else { //neigh full
       ev.v[0] += 0.5*v0;
@@ -542,9 +542,9 @@ void PairBrownianKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT & ev, int i, int j,
       ev.v[5] += 0.5*v5;
     }
   }
-  
+
   if (vflag_atom) {
-    
+
     if (NEIGHFLAG == FULL || NEWTON_PAIR || i < nlocal) {
       v_vatom(i,0) += 0.5*v0;
       v_vatom(i,1) += 0.5*v1;
@@ -574,11 +574,11 @@ void PairBrownianKokkos<DeviceType>::allocate()
   PairBrownian::allocate();
 
   int n = atom->ntypes;
-  
+
   memory->destroy(cutsq);
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view<DeviceType>();
-  
+
   memory->destroy(cut_inner);
   memoryKK->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
   d_cut_inner = k_cut_inner.template view<DeviceType>();
@@ -608,7 +608,7 @@ double PairBrownianKokkos<DeviceType>::init_one(int i, int j)
 
   k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
   k_cutsq.template modify<LMPHostType>();
-  
+
   k_cut_inner.h_view(i,j) = k_cut_inner.h_view(j,i) = cutinnerm;
   k_cut_inner.template modify<LMPHostType>();
 
diff --git a/src/KOKKOS/pair_brownian_kokkos.h b/src/KOKKOS/pair_brownian_kokkos.h
index 06b443fcc4..2247fd7ba0 100644
--- a/src/KOKKOS/pair_brownian_kokkos.h
+++ b/src/KOKKOS/pair_brownian_kokkos.h
@@ -34,7 +34,7 @@ namespace LAMMPS_NS {
 
 template<int NEIGHFLAG, int NEWTON_PAIR, int VFLAG, int FLAGFLD>
 struct TagPairBrownianCompute {};
-  
+
 template<class DeviceType>
 class PairBrownianKokkos : public PairBrownian, public KokkosBase {
  public:
@@ -42,7 +42,7 @@ class PairBrownianKokkos : public PairBrownian, public KokkosBase {
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
   typedef EV_FLOAT value_type;
-  
+
   PairBrownianKokkos(class LAMMPS *);
   ~PairBrownianKokkos() override;
   void compute(int, int) override;
@@ -78,7 +78,7 @@ class PairBrownianKokkos : public PairBrownian, public KokkosBase {
   typename AT::t_neighbors_2d d_neighbors;
   typename AT::t_int_1d_randomread d_ilist;
   typename AT::t_int_1d_randomread d_numneigh;
-  
+
   int newton_pair;
   double special_lj[4];
 
@@ -86,7 +86,7 @@ class PairBrownianKokkos : public PairBrownian, public KokkosBase {
   typename AT::t_ffloat_2d d_cutsq;
   typename AT::tdual_ffloat_2d k_cut_inner;
   typename AT::t_ffloat_2d d_cut_inner;
-  
+
   int neighflag;
   int nlocal,nall,eflag,vflag;
   LMP_FLOAT vxmu2f;
@@ -99,9 +99,9 @@ class PairBrownianKokkos : public PairBrownian, public KokkosBase {
   void set_3_orthogonal_vectors(const double p1[3], double * const p2, double * const p3) const {
     double norm;
     int ix, iy, iz;
-    
+
     // find the index of maximum magnitude and store it in iz
-    
+
     if (fabs(p1[0]) > fabs(p1[1])) {
       iz = 0;
       ix = 1;
@@ -111,42 +111,42 @@ class PairBrownianKokkos : public PairBrownian, public KokkosBase {
       ix = 2;
       iy = 0;
     }
-    
+
     if (iz == 0) {
       if (fabs(p1[0]) < fabs(p1[2])) {
-	iz = 2;
-	ix = 0;
-	iy = 1;
+        iz = 2;
+        ix = 0;
+        iy = 1;
       }
     } else {
       if (fabs(p1[1]) < fabs(p1[2])) {
-	iz = 2;
-	ix = 0;
-	iy = 1;
+        iz = 2;
+        ix = 0;
+        iy = 1;
       }
     }
-    
+
     // set p2 arbitrarily such that it's orthogonal to p1
-    
+
     p2[ix] = 1.0;
     p2[iy] = 1.0;
     p2[iz] = -(p1[ix] * p2[ix] + p1[iy] * p2[iy]) / p1[iz];
-    
+
     // normalize p2
-    
+
     norm = sqrt(p2[0] * p2[0] + p2[1] * p2[1] + p2[2] * p2[2]);
-    
+
     p2[0] = p2[0] / norm;
     p2[1] = p2[1] / norm;
     p2[2] = p2[2] / norm;
-    
+
     // Set p3 by taking the cross product p3=p2xp1
-    
+
     p3[0] = p1[1] * p2[2] - p1[2] * p2[1];
     p3[1] = p1[2] * p2[0] - p1[0] * p2[2];
     p3[2] = p1[0] * p2[1] - p1[1] * p2[0];
   };
-  
+
   friend void pair_virial_fdotr_compute<PairBrownianKokkos>(PairBrownianKokkos*);
 
   Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 50fcd7c054..b3aaced0e5 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -466,8 +466,8 @@ template<class DeviceType>
 template<int NEIGHFLAG, int NEWTON_PAIR>
 KOKKOS_INLINE_FUNCTION
 void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, int j,
-							  F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
-							  X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
+                                                          F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
+                                                          X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
 {
   Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
 
@@ -477,7 +477,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, i
   const F_FLOAT v3 = delx*fy;
   const F_FLOAT v4 = delx*fz;
   const F_FLOAT v5 = dely*fz;
-  
+
   if (vflag_global) {
     if (NEWTON_PAIR) { // neigh half, newton on
       ev.v[0] += v0;
@@ -488,26 +488,26 @@ void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, i
       ev.v[5] += v5;
     } else { // neigh half, newton off
       if (i < nlocal) {
-	ev.v[0] += 0.5*v0;
-	ev.v[1] += 0.5*v1;
-	ev.v[2] += 0.5*v2;
-	ev.v[3] += 0.5*v3;
-	ev.v[4] += 0.5*v4;
-	ev.v[5] += 0.5*v5;
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
       }
       if (j < nlocal) {
-	ev.v[0] += 0.5*v0;
-	ev.v[1] += 0.5*v1;
-	ev.v[2] += 0.5*v2;
-	ev.v[3] += 0.5*v3;
-	ev.v[4] += 0.5*v4;
-	ev.v[5] += 0.5*v5;
+        ev.v[0] += 0.5*v0;
+        ev.v[1] += 0.5*v1;
+        ev.v[2] += 0.5*v2;
+        ev.v[3] += 0.5*v3;
+        ev.v[4] += 0.5*v4;
+        ev.v[5] += 0.5*v5;
       }
-    } 
+    }
   }
-  
+
   if (vflag_atom) {
-    
+
     if (NEWTON_PAIR || i < nlocal) {
       v_vatom(i,0) += 0.5*v0;
       v_vatom(i,1) += 0.5*v1;
@@ -524,7 +524,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, i
       v_vatom(j,4) += 0.5*v4;
       v_vatom(j,5) += 0.5*v5;
     }
-    
+
   }
 
 }

From a26c81d73bb21d9e5fea12d623b4cf7b5ad04344 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 3 Oct 2024 15:59:27 -0600
Subject: [PATCH 180/336] Revert changes to pair lubricate base class

---
 src/COLLOID/pair_brownian.cpp  | 2 +-
 src/COLLOID/pair_lubricate.cpp | 2 --
 src/COLLOID/pair_lubricate.h   | 2 +-
 3 files changed, 2 insertions(+), 4 deletions(-)

diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp
index db58bc7bfe..6773900e44 100644
--- a/src/COLLOID/pair_brownian.cpp
+++ b/src/COLLOID/pair_brownian.cpp
@@ -54,7 +54,7 @@ PairBrownian::PairBrownian(LAMMPS *lmp) : Pair(lmp)
 
 PairBrownian::~PairBrownian()
 {
-  if(copymode) return;
+  if (copymode) return;
 
   if (allocated) {
     memory->destroy(setflag);
diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index d758ac8840..14e587e5f8 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -56,8 +56,6 @@ PairLubricate::PairLubricate(LAMMPS *lmp) : Pair(lmp)
 
 PairLubricate::~PairLubricate()
 {
-  if (copymode) return;
-
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h
index 6956293dbc..8097eb76dd 100644
--- a/src/COLLOID/pair_lubricate.h
+++ b/src/COLLOID/pair_lubricate.h
@@ -56,7 +56,7 @@ class PairLubricate : public Pair {
   double R0, RT0, RS0;
   double **cut_inner, **cut;
 
-  virtual void allocate();
+  void allocate();
 };
 
 }    // namespace LAMMPS_NS

From d0f6f21c39fe3e086dbbd1752dcaf26997d52f6f Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 3 Oct 2024 16:17:06 -0600
Subject: [PATCH 181/336] Use wrapper and remove sync to host

---
 src/KOKKOS/compute_temp_deform_kokkos.cpp | 6 ++----
 1 file changed, 2 insertions(+), 4 deletions(-)

diff --git a/src/KOKKOS/compute_temp_deform_kokkos.cpp b/src/KOKKOS/compute_temp_deform_kokkos.cpp
index 328cf783e0..17e6b143a4 100644
--- a/src/KOKKOS/compute_temp_deform_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_deform_kokkos.cpp
@@ -215,8 +215,7 @@ void ComputeTempDeformKokkos<DeviceType>::remove_bias_all()
 
   domainKK->lamda2x(nlocal);
 
-  atomKK->k_v.template modify<DeviceType>();
-  atomKK->k_v.template sync<LMPHostType>();
+  atomKK->modified(execution_space,V_MASK);
 }
 
 template<class DeviceType>
@@ -246,8 +245,7 @@ void ComputeTempDeformKokkos<DeviceType>::restore_bias_all()
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagComputeTempDeformRestoreBias >(0,nlocal),*this);
   copymode = 0;
 
-  atomKK->k_v.template modify<DeviceType>();
-  atomKK->k_v.template sync<LMPHostType>();
+  atomKK->modified(execution_space,V_MASK);
 }
 
 template<class DeviceType>

From 98ad09b0c952a6cb4638c1d07777645bc147fad4 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 3 Oct 2024 16:17:39 -0600
Subject: [PATCH 182/336] Tighten up check even more

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

diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index 0a0ce895e5..9b279fa91d 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -55,7 +55,11 @@ void FixDeformKokkos::pre_exchange()
 
 void FixDeformKokkos::end_of_step()
 {
-  if (remapflag == Domain::X_REMAP) atomKK->sync(Host,ALL_MASK);
+  if (remapflag == Domain::X_REMAP && rfix.size() > 0)
+    atomKK->sync(Host,ALL_MASK);
+
   FixDeform::end_of_step();
-  if (remapflag == Domain::X_REMAP) atomKK->modified(Host,ALL_MASK);
+
+  if (remapflag == Domain::X_REMAP && rfix.size() > 0)
+    atomKK->modified(Host,ALL_MASK);
 }

From 3776ff938daaf1a1255d65ed526cdf3b2b5b8a21 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 3 Oct 2024 16:36:05 -0600
Subject: [PATCH 183/336] Need to use vflag_either instead of vflag_global

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

diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index b3aaced0e5..495d56721a 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -212,7 +212,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
         }
       }
     } else {
-      if (vflag_global) {
+      if (vflag_either) {
         if (shearupdate) {
           Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairGranHookeHistoryCompute<HALFTHREAD,0,1,1>>(0,inum),*this, ev);
         } else {

From f7cf8596706f81455e8db258674d75a97a3c2cf2 Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Fri, 4 Oct 2024 15:32:47 +0000
Subject: [PATCH 184/336] doc

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

diff --git a/doc/src/pair_brownian.rst b/doc/src/pair_brownian.rst
index 9fec789ba0..9e740e663b 100644
--- a/doc/src/pair_brownian.rst
+++ b/doc/src/pair_brownian.rst
@@ -6,7 +6,7 @@
 pair_style brownian command
 ===========================
 
-Accelerator Variants: *brownian/omp*
+Accelerator Variants: *brownian/omp*, *brownian/kk*
 
 pair_style brownian/poly command
 ================================

From c4b4b7b874c1bdb4a05e197fafd2c4280efa2ded Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 4 Oct 2024 11:33:33 -0400
Subject: [PATCH 185/336] suppress nvcc warnings with libfmt version 11.0.2

---
 cmake/CMakeLists.txt                         | 2 +-
 src/MAKE/MACHINES/Makefile.perlmutter_kokkos | 2 +-
 src/MAKE/MACHINES/Makefile.summit_kokkos     | 2 +-
 src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi    | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 0c235fa0ba..afae18745f 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -141,7 +141,7 @@ endif()
 
 # silence nvcc warnings
 if((PKG_KOKKOS) AND (Kokkos_ENABLE_CUDA) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "Clang"))
-  set(CMAKE_TUNE_DEFAULT "${CMAKE_TUNE_DEFAULT} -Xcudafe --diag_suppress=unrecognized_pragma")
+  set(CMAKE_TUNE_DEFAULT "${CMAKE_TUNE_DEFAULT} -Xcudafe --diag_suppress=unrecognized_pragma -Xcudafe --diag_suppress=128")
 endif()
 
 # we require C++11 without extensions. Kokkos requires at least C++17 (currently)
diff --git a/src/MAKE/MACHINES/Makefile.perlmutter_kokkos b/src/MAKE/MACHINES/Makefile.perlmutter_kokkos
index cdf2daa471..81164aa040 100644
--- a/src/MAKE/MACHINES/Makefile.perlmutter_kokkos
+++ b/src/MAKE/MACHINES/Makefile.perlmutter_kokkos
@@ -9,7 +9,7 @@ SHELL = /bin/sh
 KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
 
 CC =		$(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
-CCFLAGS =	-g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma
+CCFLAGS =	-g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma -Xcudafe --diag_suppress=128
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/MAKE/MACHINES/Makefile.summit_kokkos b/src/MAKE/MACHINES/Makefile.summit_kokkos
index d554e09a5a..57c25702aa 100644
--- a/src/MAKE/MACHINES/Makefile.summit_kokkos
+++ b/src/MAKE/MACHINES/Makefile.summit_kokkos
@@ -9,7 +9,7 @@ SHELL = /bin/sh
 KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
 
 CC =		$(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
-CCFLAGS =	-g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma
+CCFLAGS =	-g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma -Xcudafe --diag_suppress=128
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
index 88c07fc2c5..fd173b5588 100644
--- a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
+++ b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
@@ -10,7 +10,7 @@ KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
 export MPICH_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
 export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
 CC =		mpicxx
-CCFLAGS =	-g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma
+CCFLAGS =	-g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma -Xcudafe --diag_suppress=128
 SHFLAGS =	-fPIC
 # uncomment when compiling with Intel 21.5 or older
 FMTFLAGS = 	# -std=c++11

From 08266b65e4bb2d779cc8fef345e439e0e267df8e Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Fri, 4 Oct 2024 15:45:16 +0000
Subject: [PATCH 186/336] doc

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

diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index a55c9568e3..5f42f53bd5 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -44,7 +44,7 @@ OPT.
    * :doc:`born/coul/wolf/cs (g) <pair_cs>`
    * :doc:`born/gauss <pair_born_gauss>`
    * :doc:`bpm/spring <pair_bpm_spring>`
-   * :doc:`brownian (o) <pair_brownian>`
+   * :doc:`brownian (ko) <pair_brownian>`
    * :doc:`brownian/poly (o) <pair_brownian>`
    * :doc:`buck (giko) <pair_buck>`
    * :doc:`buck/coul/cut (giko) <pair_buck>`

From b2e8648e6c8f2ab46e99fdb1e0a31df73548567f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 4 Oct 2024 12:32:09 -0400
Subject: [PATCH 187/336] enable deprecated APIs for HDF5

---
 cmake/Modules/Packages/H5MD.cmake | 2 +-
 lib/h5md/Makefile.h5cc            | 3 ++-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Packages/H5MD.cmake b/cmake/Modules/Packages/H5MD.cmake
index 6f6922f13e..1e611b94e6 100644
--- a/cmake/Modules/Packages/H5MD.cmake
+++ b/cmake/Modules/Packages/H5MD.cmake
@@ -3,7 +3,7 @@ enable_language(C)
 # we don't use the parallel i/o interface.
 set(HDF5_PREFER_PARALLEL FALSE)
 
-find_package(HDF5 REQUIRED)
+find_package(HDF5 COMPONENTS C REQUIRED)
 
 # parallel HDF5 will import incompatible MPI headers with a serial build
 if((NOT BUILD_MPI) AND HDF5_IS_PARALLEL)
diff --git a/lib/h5md/Makefile.h5cc b/lib/h5md/Makefile.h5cc
index 9feed2d74e..d3c3075a45 100644
--- a/lib/h5md/Makefile.h5cc
+++ b/lib/h5md/Makefile.h5cc
@@ -4,7 +4,8 @@ CC=h5cc
 
 # -DH5_NO_DEPRECATED_SYMBOLS is required here to ensure we are using
 # the v1.8 API when HDF5 is configured to default to using the v1.6 API.
-CFLAGS=-D_DEFAULT_SOURCE -O2 -DH5_NO_DEPRECATED_SYMBOLS  -Wall -fPIC
+#CFLAGS=-D_DEFAULT_SOURCE -O2 -DH5_NO_DEPRECATED_SYMBOLS  -Wall -fPIC
+CFLAGS=-D_DEFAULT_SOURCE -O2  -Wall -fPIC
 HDF5_PATH=/usr
 INC=-I include
 AR=ar

From 9108168ea3f87eb6463c357375357118dc231a0a Mon Sep 17 00:00:00 2001
From: cjknight <cjknight2009@gmail.com>
Date: Fri, 4 Oct 2024 11:35:46 -0500
Subject: [PATCH 188/336] doc

---
 doc/src/pair_brownian.rst | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/src/pair_brownian.rst b/doc/src/pair_brownian.rst
index 9e740e663b..a740952a5c 100644
--- a/doc/src/pair_brownian.rst
+++ b/doc/src/pair_brownian.rst
@@ -1,5 +1,6 @@
 .. index:: pair_style brownian
 .. index:: pair_style brownian/omp
+.. index:: pair_style brownian/kk
 .. index:: pair_style brownian/poly
 .. index:: pair_style brownian/poly/omp
 

From 25afdcc32554e5fab3a3ce18959453a8f5c966da Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 4 Oct 2024 13:52:12 -0400
Subject: [PATCH 189/336] add check for missing or unneeded accelerated style
 include

---
 doc/utils/check-styles.py | 53 ++++++++++++++++++++++++++++++++++-----
 1 file changed, 47 insertions(+), 6 deletions(-)

diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py
index d9f7381473..8a5dae538f 100644
--- a/doc/utils/check-styles.py
+++ b/doc/utils/check-styles.py
@@ -61,16 +61,50 @@ region = {}
 total = 0
 
 index_pattern = re.compile(r"^.. index:: (compute|fix|pair_style|angle_style|bond_style|dihedral_style|improper_style|kspace_style|dump)\s+([a-zA-Z0-9/_]+)$")
+accel_pattern = re.compile(r"^.. include::\s+accel_styles.rst$")
 style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)")
+cmd_pattern = re.compile(r"^.. index:: ([a-zA-Z0-9/_]+)$")
 upper = re.compile("[A-Z]+")
-gpu = re.compile("(.+)/gpu$")
-intel = re.compile("(.+)/intel$")
-kokkos = re.compile("(.+)/kk$")
-kokkos_skip = re.compile("(.+)/kk/(host|device)$")
-omp = re.compile("(.+)/omp$")
-opt = re.compile("(.+)/opt$")
+gpu = re.compile("(.+)/gpu\\s*$")
+intel = re.compile("(.+)/intel\\s*$")
+kokkos = re.compile("(.+)/kk$\\s*")
+kokkos_skip = re.compile("(.+)/kk/(host|device)\\s*$")
+omp = re.compile("(.+)/omp\\s*$")
+opt = re.compile("(.+)/opt\\s*$")
 removed = re.compile("(.*)Deprecated$")
 
+accel_pattern = re.compile(r"^.. include::\s+accel_styles.rst$")
+
+def require_accel_include(path):
+    found = False
+    needs = False
+    # handle exceptions
+    if path == "src/min_style.rst" : needs = True
+    if path == "src/atom_style.rst" : needs = True
+    # check file
+    with open(path, 'r') as reader:
+        for line in reader:
+            m = accel_pattern.match(line)
+            if m: found = True
+            m = index_pattern.match(line)
+            if m:
+                if gpu.match(line): needs = True
+                if omp.match(line): needs = True
+                if kokkos.match(line): needs = True
+                if intel.match(line): needs = True
+                if opt.match(line): needs = True
+            m = cmd_pattern.match(line)
+            if m:
+                if gpu.match(line): needs = True
+                if omp.match(line): needs = True
+                if kokkos.match(line): needs = True
+                if intel.match(line): needs = True
+                if opt.match(line): needs = True
+    if needs and not found:
+        print("Missing '.. include:: accel_style.rst' in file ", path)
+    if not needs and found:
+        print("Have '.. include:: accel_style.rst' without accelerated styles in file ", path)
+
 def load_index_entries_in_file(path):
     entries = []
     with open(path, 'r') as reader:
@@ -82,6 +116,11 @@ def load_index_entries_in_file(path):
                 entries.append((command_type, style))
     return entries
 
+def check_accel_includes():
+    rst_files = glob(os.path.join(doc_dir, '*.rst'))
+    for f in rst_files:
+        require_accel_include(f)
+
 def load_index_entries():
     index = {'compute': set(), 'fix': set(), 'pair_style': set(), 'angle_style': set(),
              'bond_style': set(), 'dihedral_style': set(), 'improper_style': set(),
@@ -249,6 +288,8 @@ Total number of styles (including suffixes): %d""" \
        len(fix), len(improper), len(integrate), len(kspace), \
        len(minimize), len(pair), len(reader), len(region), total))
 
+check_accel_includes()
+
 index = load_index_entries()
 
 total_index = 0

From 0a6d25881ba420f2e62e9b825049b7ba14f7dc06 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 4 Oct 2024 13:54:04 -0400
Subject: [PATCH 190/336] update documentation according to accelerated style
 include check

---
 doc/src/compute_composition_atom.rst | 4 ++++
 doc/src/compute_pressure.rst         | 4 ----
 doc/src/compute_temp_deform.rst      | 6 ++++++
 doc/src/compute_temp_partial.rst     | 6 ------
 doc/src/fix_addforce.rst             | 4 ----
 doc/src/fix_aveforce.rst             | 4 ----
 doc/src/fix_nph_body.rst             | 2 --
 doc/src/fix_npt_body.rst             | 2 --
 doc/src/fix_nvt_body.rst             | 2 --
 doc/src/fix_wall_flow.rst            | 6 ++++++
 doc/src/min_style.rst                | 2 ++
 doc/src/pair_coul_diel.rst           | 4 ++++
 doc/src/pair_coul_slater.rst         | 4 ++++
 doc/src/pair_granular.rst            | 4 ----
 doc/src/pair_mesodpd.rst             | 4 ++++
 doc/src/pair_mie.rst                 | 4 ++++
 doc/src/pair_sph_heatconduction.rst  | 4 ++++
 doc/src/pair_sph_lj.rst              | 4 ++++
 doc/src/pair_sph_taitwater.rst       | 4 ++++
 19 files changed, 46 insertions(+), 28 deletions(-)

diff --git a/doc/src/compute_composition_atom.rst b/doc/src/compute_composition_atom.rst
index c3e6fb7c60..4b68e7c79e 100644
--- a/doc/src/compute_composition_atom.rst
+++ b/doc/src/compute_composition_atom.rst
@@ -88,6 +88,10 @@ too frequently.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Output info
 """""""""""
 
diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst
index 439f701bd4..92dcdb307a 100644
--- a/doc/src/compute_pressure.rst
+++ b/doc/src/compute_pressure.rst
@@ -125,10 +125,6 @@ where thermo_temp is the ID of a similarly defined compute of style
 
 ----------
 
-.. include:: accel_styles.rst
-
-----------
-
 Output info
 """""""""""
 
diff --git a/doc/src/compute_temp_deform.rst b/doc/src/compute_temp_deform.rst
index 1c8c2da096..abeb7041cc 100644
--- a/doc/src/compute_temp_deform.rst
+++ b/doc/src/compute_temp_deform.rst
@@ -128,6 +128,12 @@ See the :doc:`Howto thermostat <Howto_thermostat>` page for a
 discussion of different ways to compute temperature and perform
 thermostatting.
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 Output info
 """""""""""
 
diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst
index d98558c159..43691c048e 100644
--- a/doc/src/compute_temp_partial.rst
+++ b/doc/src/compute_temp_partial.rst
@@ -82,12 +82,6 @@ See the :doc:`Howto thermostat <Howto_thermostat>` page for a
 discussion of different ways to compute temperature and perform
 thermostatting.
 
-----------
-
-.. include:: accel_styles.rst
-
-----------
-
 Output info
 """""""""""
 
diff --git a/doc/src/fix_addforce.rst b/doc/src/fix_addforce.rst
index 68a32695b7..2813270307 100644
--- a/doc/src/fix_addforce.rst
+++ b/doc/src/fix_addforce.rst
@@ -115,10 +115,6 @@ correctly, the minimization will not converge properly.
 
 ----------
 
-.. include:: accel_styles.rst
-
-----------
-
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_aveforce.rst b/doc/src/fix_aveforce.rst
index ea535697f4..36f53ef571 100644
--- a/doc/src/fix_aveforce.rst
+++ b/doc/src/fix_aveforce.rst
@@ -71,10 +71,6 @@ to it.
 
 ----------
 
-.. include:: accel_styles.rst
-
-----------
-
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_nph_body.rst b/doc/src/fix_nph_body.rst
index 9ee0bd7669..4cc6084ad1 100644
--- a/doc/src/fix_nph_body.rst
+++ b/doc/src/fix_nph_body.rst
@@ -79,8 +79,6 @@ It also means that changing attributes of *thermo_temp* or
 
 ----------
 
-.. include:: accel_styles.rst
-
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_npt_body.rst b/doc/src/fix_npt_body.rst
index 31ef1653b8..b1a7e56fe4 100644
--- a/doc/src/fix_npt_body.rst
+++ b/doc/src/fix_npt_body.rst
@@ -103,8 +103,6 @@ remaining thermal degrees of freedom, and the bias is added back in.
 
 ----------
 
-.. include:: accel_styles.rst
-
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_nvt_body.rst b/doc/src/fix_nvt_body.rst
index 4397159515..c3275a0e00 100644
--- a/doc/src/fix_nvt_body.rst
+++ b/doc/src/fix_nvt_body.rst
@@ -85,8 +85,6 @@ remaining thermal degrees of freedom, and the bias is added back in.
 
 ----------
 
-.. include:: accel_styles.rst
-
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/fix_wall_flow.rst b/doc/src/fix_wall_flow.rst
index d498e57c63..ce2f204616 100644
--- a/doc/src/fix_wall_flow.rst
+++ b/doc/src/fix_wall_flow.rst
@@ -123,6 +123,12 @@ also be potentially mitigated by using more multiple walls.
   conservative as possible (every timestep if needed).  Those are the
   default settings.
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/min_style.rst b/doc/src/min_style.rst
index b89ae6d398..bbf5236885 100644
--- a/doc/src/min_style.rst
+++ b/doc/src/min_style.rst
@@ -3,6 +3,8 @@
 min_style cg command
 ====================
 
+Accelerator Variant: *cg/kk*
+
 min_style hftn command
 ======================
 
diff --git a/doc/src/pair_coul_diel.rst b/doc/src/pair_coul_diel.rst
index 77c00c633a..5b5b5f3501 100644
--- a/doc/src/pair_coul_diel.rst
+++ b/doc/src/pair_coul_diel.rst
@@ -71,6 +71,10 @@ The global cutoff (:math:`r_c`) specified in the pair_style command is used.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst
index 7abc1f8b07..7af1ec42c6 100644
--- a/doc/src/pair_coul_slater.rst
+++ b/doc/src/pair_coul_slater.rst
@@ -77,6 +77,10 @@ The global decay length of the charge (:math:`\lambda`) specified in the pair_st
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst
index f061331497..e0f15ccd62 100644
--- a/doc/src/pair_granular.rst
+++ b/doc/src/pair_granular.rst
@@ -741,10 +741,6 @@ atom types.
 
 ----------
 
-.. include:: accel_styles.rst
-
-----------
-
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/pair_mesodpd.rst b/doc/src/pair_mesodpd.rst
index 28a398754f..6674b013ba 100644
--- a/doc/src/pair_mesodpd.rst
+++ b/doc/src/pair_mesodpd.rst
@@ -287,6 +287,10 @@ concentration profiles of the two chemical species as
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/pair_mie.rst b/doc/src/pair_mie.rst
index 6e9eec1f5c..0a0e1d9c32 100644
--- a/doc/src/pair_mie.rst
+++ b/doc/src/pair_mie.rst
@@ -62,6 +62,10 @@ cutoff specified in the pair_style command is used.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/pair_sph_heatconduction.rst b/doc/src/pair_sph_heatconduction.rst
index e9004cb5a4..33472b64c7 100644
--- a/doc/src/pair_sph_heatconduction.rst
+++ b/doc/src/pair_sph_heatconduction.rst
@@ -39,6 +39,10 @@ above.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/pair_sph_lj.rst b/doc/src/pair_sph_lj.rst
index 5ac7ab9c6b..4dbccc41de 100644
--- a/doc/src/pair_sph_lj.rst
+++ b/doc/src/pair_sph_lj.rst
@@ -43,6 +43,10 @@ above.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
diff --git a/doc/src/pair_sph_taitwater.rst b/doc/src/pair_sph_taitwater.rst
index 79972660c4..f25b69a969 100644
--- a/doc/src/pair_sph_taitwater.rst
+++ b/doc/src/pair_sph_taitwater.rst
@@ -52,6 +52,10 @@ above.
 
 ----------
 
+.. include:: accel_styles.rst
+
+----------
+
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 

From 8827dec5a91472eab3063fdb3108ab03db0dd327 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 4 Oct 2024 13:04:20 -0600
Subject: [PATCH 191/336] Small refactor

---
 src/KOKKOS/compute_temp_deform_kokkos.cpp | 16 ++++-
 src/KOKKOS/compute_temp_deform_kokkos.h   |  1 +
 src/KOKKOS/fix_langevin_kokkos.cpp        | 28 +++++----
 src/KOKKOS/fix_nh_kokkos.cpp              | 74 +++++++++++++++++------
 src/KOKKOS/fix_nvt_sllod_kokkos.cpp       | 35 ++++++++---
 src/KOKKOS/fix_temp_berendsen_kokkos.cpp  | 22 ++++---
 src/KOKKOS/fix_temp_rescale_kokkos.cpp    | 23 ++++---
 src/compute.h                             |  1 +
 8 files changed, 140 insertions(+), 60 deletions(-)

diff --git a/src/KOKKOS/compute_temp_deform_kokkos.cpp b/src/KOKKOS/compute_temp_deform_kokkos.cpp
index 17e6b143a4..54acf58a21 100644
--- a/src/KOKKOS/compute_temp_deform_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_deform_kokkos.cpp
@@ -190,10 +190,20 @@ void ComputeTempDeformKokkos<DeviceType>::operator()(TagComputeTempDeformVector<
 }
 
 /* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 void ComputeTempDeformKokkos<DeviceType>::remove_bias_all()
 {
-  atomKK->sync(execution_space,datamask_read);
+  remove_bias_all_kk();
+  atomKK->sync(Host,V_MASK);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeTempDeformKokkos<DeviceType>::remove_bias_all_kk()
+{
+  atomKK->sync(execution_space,X_MASK|V_MASK);
   v = atomKK->k_v.view<DeviceType>();
   x = atomKK->k_x.view<DeviceType>();
   mask = atomKK->k_mask.view<DeviceType>();
@@ -232,12 +242,12 @@ void ComputeTempDeformKokkos<DeviceType>::operator()(TagComputeTempDeformRemoveB
 }
 
 /* ---------------------------------------------------------------------- */
+
 template<class DeviceType>
 void ComputeTempDeformKokkos<DeviceType>::restore_bias_all()
 {
-  atomKK->sync(execution_space,datamask_read);
+  atomKK->sync(execution_space,V_MASK);
   v = atomKK->k_v.view<DeviceType>();
-  x = atomKK->k_x.view<DeviceType>();
   mask = atomKK->k_mask.view<DeviceType>();
   int nlocal = atom->nlocal;
 
diff --git a/src/KOKKOS/compute_temp_deform_kokkos.h b/src/KOKKOS/compute_temp_deform_kokkos.h
index 2880314b55..b7584e6e14 100644
--- a/src/KOKKOS/compute_temp_deform_kokkos.h
+++ b/src/KOKKOS/compute_temp_deform_kokkos.h
@@ -69,6 +69,7 @@ class ComputeTempDeformKokkos: public ComputeTempDeform {
   double compute_scalar() override;
   void compute_vector() override;
   void remove_bias_all() override;
+  void remove_bias_all_kk() override;
   void restore_bias_all() override;
 
   template<int RMASS>
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index e60b1f0ec6..546f204de6 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -86,7 +86,6 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
   datamask_read =  V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
   datamask_modify = F_MASK;
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -227,12 +226,16 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
 
   // account for bias velocity
   if (tbiasflag == BIAS) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    temperature->compute_scalar();
-    temperature->remove_bias_all(); // modifies velocities
-    // if temeprature compute is kokkosized host-device comm won't be needed
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-    atomKK->sync(execution_space,temperature->datamask_modify);
+    if (temperature->kokkosable) {
+      temperature->compute_scalar();
+      temperature->remove_bias_all_kk();
+    } else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      temperature->compute_scalar();
+      temperature->remove_bias_all();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
   }
 
   // compute langevin force in parallel on the device
@@ -526,10 +529,13 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
 
 
   if (tbiasflag == BIAS) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    temperature->restore_bias_all(); // modifies velocities
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-    atomKK->sync(execution_space,temperature->datamask_modify);
+    if (temperature->kokkosable) temperature->restore_bias_all();
+    else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      temperature->restore_bias_all();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
   }
 
   // set modify flags for the views modified in post_force functor
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index b3614488b5..ff67f63b0d 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -80,7 +80,11 @@ void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
 {
   // tdof needed by compute_temp_target()
 
+  atomKK->sync(temperature->execution_space,temperature->datamask_read);
   t_current = temperature->compute_scalar();
+  atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+  atomKK->sync(execution_space,temperature->datamask_modify);
+
   tdof = temperature->dof;
 
   // t_target is needed by NPH and NPT in compute_scalar()
@@ -105,6 +109,7 @@ void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
         atomKK->sync(temperature->execution_space,temperature->datamask_read);
         t0 = temperature->compute_scalar();
         atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+        atomKK->sync(execution_space,temperature->datamask_modify);
         if (t0 < EPSILON)
           error->all(FLERR,"Current temperature too close to zero, consider using ptemp keyword");
       }
@@ -117,6 +122,8 @@ void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
   atomKK->sync(temperature->execution_space,temperature->datamask_read);
   t_current = temperature->compute_scalar();
   atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+  atomKK->sync(execution_space,temperature->datamask_modify);
+
   tdof = temperature->dof;
 
   if (pstat_flag) {
@@ -194,9 +201,7 @@ void FixNHKokkos<DeviceType>::initial_integrate(int /*vflag*/)
 
   if (pstat_flag) {
     atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-    //atomKK->sync(pressure->execution_space,pressure->datamask_read);
-    //atomKK->modified(pressure->execution_space,pressure->datamask_modify);
+    atomKK->sync(pressure->execution_space,pressure->datamask_read);
     if (pstyle == ISO) {
       temperature->compute_scalar();
       pressure->compute_scalar();
@@ -204,6 +209,10 @@ void FixNHKokkos<DeviceType>::initial_integrate(int /*vflag*/)
       temperature->compute_vector();
       pressure->compute_vector();
     }
+    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    atomKK->modified(pressure->execution_space,pressure->datamask_modify);
+    atomKK->sync(execution_space,temperature->datamask_modify);
+    atomKK->sync(execution_space,pressure->datamask_modify);
     couple();
     pressure->addstep(update->ntimestep+1);
   }
@@ -250,6 +259,7 @@ void FixNHKokkos<DeviceType>::final_integrate()
     atomKK->sync(temperature->execution_space,temperature->datamask_read);
     t_current = temperature->compute_scalar();
     atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    atomKK->sync(execution_space,temperature->datamask_modify);
   }
 
   if (pstat_flag) nh_v_press();
@@ -260,15 +270,24 @@ void FixNHKokkos<DeviceType>::final_integrate()
   atomKK->sync(temperature->execution_space,temperature->datamask_read);
   t_current = temperature->compute_scalar();
   atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+  atomKK->sync(execution_space,temperature->datamask_modify);
   tdof = temperature->dof;
 
   if (pstat_flag) {
-    //atomKK->sync(pressure->execution_space,pressure->datamask_read);
-    //atomKK->modified(pressure->execution_space,pressure->datamask_modify);
-    if (pstyle == ISO) pressure->compute_scalar();
-    else {
+    if (pstyle == ISO) {
+      atomKK->sync(pressure->execution_space,pressure->datamask_read);
+      pressure->compute_scalar();
+      atomKK->modified(pressure->execution_space,pressure->datamask_modify);
+      atomKK->sync(execution_space,pressure->datamask_modify);
+    } else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      atomKK->sync(pressure->execution_space,pressure->datamask_read);
       temperature->compute_vector();
       pressure->compute_vector();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->modified(pressure->execution_space,pressure->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,pressure->datamask_modify);
     }
     couple();
     pressure->addstep(update->ntimestep+1);
@@ -480,9 +499,13 @@ void FixNHKokkos<DeviceType>::nh_v_press()
   factor[2] = exp(-dt4*(omega_dot[2]+mtk_term2));
 
   if (which == BIAS) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    temperature->remove_bias_all();
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    if (temperature->kokkosable) temperature->remove_bias_all_kk();
+    else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      temperature->remove_bias_all();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
   }
 
   atomKK->sync(execution_space,V_MASK | MASK_MASK);
@@ -497,11 +520,14 @@ void FixNHKokkos<DeviceType>::nh_v_press()
   atomKK->modified(execution_space,V_MASK);
 
   if (which == BIAS) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    temperature->restore_bias_all();
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    if (temperature->kokkosable) temperature->restore_bias_all();
+    else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      temperature->restore_bias_all();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
   }
-
 }
 
 template<class DeviceType>
@@ -617,9 +643,13 @@ void FixNHKokkos<DeviceType>::nh_v_temp()
   if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
 
   if (which == BIAS) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    temperature->remove_bias_all();
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    if (temperature->kokkosable) temperature->remove_bias_all_kk();
+    else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      temperature->remove_bias_all();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
   }
 
   atomKK->sync(execution_space,V_MASK | MASK_MASK);
@@ -631,9 +661,13 @@ void FixNHKokkos<DeviceType>::nh_v_temp()
   atomKK->modified(execution_space,V_MASK);
 
   if (which == BIAS) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    temperature->restore_bias_all();
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+    if (temperature->kokkosable) temperature->restore_bias_all();
+    else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      temperature->restore_bias_all();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
   }
 }
 
diff --git a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
index ddcc0c728c..42f78270ad 100644
--- a/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_sllod_kokkos.cpp
@@ -68,6 +68,10 @@ FixNVTSllodKokkos<DeviceType>::FixNVTSllodKokkos(LAMMPS *lmp, int narg, char **a
   this->modify->add_compute(fmt::format("{} {} temp/deform/kk",this->id_temp,this->group->names[this->igroup]));
   this->tcomputeflag = 1;
   this->nondeformbias = 0;
+
+  this->execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  this->datamask_read =  EMPTY_MASK;
+  this->datamask_modify = EMPTY_MASK;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -114,6 +118,7 @@ void FixNVTSllodKokkos<DeviceType>::nh_v_temp()
     atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
     this->temperature->compute_scalar();
     atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
+    atomKK->sync(this->execution_space,this->temperature->datamask_modify);
   }
 
   v = atomKK->k_v.view<DeviceType>();
@@ -130,9 +135,13 @@ void FixNVTSllodKokkos<DeviceType>::nh_v_temp()
     vdelu = typename AT::t_v_array(Kokkos::NoInit("nvt/sllod/kk:vdelu"), atomKK->nmax);
 
   if (!this->psllod_flag) {
-    atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
-    this->temperature->remove_bias_all();
-    atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
+    if (this->temperature->kokkosable) this->temperature->remove_bias_all_kk();
+    else {
+      atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
+      this->temperature->remove_bias_all();
+      atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
+      atomKK->sync(this->execution_space,this->temperature->datamask_modify);
+    }
   }
 
   atomKK->sync(this->execution_space,V_MASK | MASK_MASK);
@@ -142,9 +151,13 @@ void FixNVTSllodKokkos<DeviceType>::nh_v_temp()
   this->copymode = 0;
 
   if (this->psllod_flag) {
-    atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
-    this->temperature->remove_bias_all();
-    atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
+    if (this->temperature->kokkosable) this->temperature->remove_bias_all_kk();
+    else {
+      atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
+      this->temperature->remove_bias_all();
+      atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
+      atomKK->sync(this->execution_space,this->temperature->datamask_modify);
+    }
   }
 
   atomKK->sync(this->execution_space,V_MASK | MASK_MASK);
@@ -155,9 +168,13 @@ void FixNVTSllodKokkos<DeviceType>::nh_v_temp()
 
   atomKK->modified(this->execution_space,V_MASK);
 
-  atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
-  this->temperature->restore_bias_all();
-  atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
+  if (this->temperature->kokkosable) this->temperature->restore_bias_all();
+  else {
+    atomKK->sync(this->temperature->execution_space,this->temperature->datamask_read);
+    this->temperature->restore_bias_all();
+    atomKK->modified(this->temperature->execution_space,this->temperature->datamask_modify);
+    atomKK->sync(this->execution_space,this->temperature->datamask_modify);
+  }
 }
 
 template<class DeviceType>
diff --git a/src/KOKKOS/fix_temp_berendsen_kokkos.cpp b/src/KOKKOS/fix_temp_berendsen_kokkos.cpp
index 8aaf586194..32d04a58b3 100644
--- a/src/KOKKOS/fix_temp_berendsen_kokkos.cpp
+++ b/src/KOKKOS/fix_temp_berendsen_kokkos.cpp
@@ -97,10 +97,13 @@ void FixTempBerendsenKokkos<DeviceType>::end_of_step()
   auto groupbit = this->groupbit;
 
   if (which == NOBIAS) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    temperature->remove_bias_all();
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-    atomKK->sync(execution_space,temperature->datamask_modify);
+    if (temperature->kokkosable) temperature->remove_bias_all_kk();
+    else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      temperature->remove_bias_all();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
   }
 
   atomKK->sync(execution_space,V_MASK|MASK_MASK);
@@ -116,10 +119,13 @@ void FixTempBerendsenKokkos<DeviceType>::end_of_step()
   atomKK->modified(execution_space,V_MASK);
 
   if (which == NOBIAS) {
-    atomKK->sync(temperature->execution_space,temperature->datamask_read);
-    temperature->restore_bias_all();
-    atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-    atomKK->sync(execution_space,temperature->datamask_modify);
+    if (temperature->kokkosable) temperature->restore_bias_all();
+    else {
+      atomKK->sync(temperature->execution_space,temperature->datamask_read);
+      temperature->restore_bias_all();
+      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+      atomKK->sync(execution_space,temperature->datamask_modify);
+    }
   }
 }
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/fix_temp_rescale_kokkos.cpp b/src/KOKKOS/fix_temp_rescale_kokkos.cpp
index 5c295634e7..02ba4ff1e2 100644
--- a/src/KOKKOS/fix_temp_rescale_kokkos.cpp
+++ b/src/KOKKOS/fix_temp_rescale_kokkos.cpp
@@ -99,10 +99,13 @@ void FixTempRescaleKokkos<DeviceType>::end_of_step()
     auto groupbit = this->groupbit;
 
     if (which == NOBIAS) {
-      atomKK->sync(temperature->execution_space,temperature->datamask_read);
-      temperature->remove_bias_all();
-      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-      atomKK->sync(execution_space,temperature->datamask_modify);
+      if (temperature->kokkosable) temperature->remove_bias_all_kk();
+      else {
+        atomKK->sync(temperature->execution_space,temperature->datamask_read);
+        temperature->remove_bias_all();
+        atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+        atomKK->sync(execution_space,temperature->datamask_modify);
+      }
     }
 
     atomKK->sync(execution_space,V_MASK|MASK_MASK);
@@ -118,11 +121,13 @@ void FixTempRescaleKokkos<DeviceType>::end_of_step()
     atomKK->modified(execution_space,V_MASK);
 
     if (which == NOBIAS) {
-      atomKK->sync(temperature->execution_space,temperature->datamask_read);
-      temperature->restore_bias_all();
-      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-      atomKK->sync(execution_space,temperature->datamask_modify);
-
+      if (temperature->kokkosable) temperature->restore_bias_all();
+      else {
+        atomKK->sync(temperature->execution_space,temperature->datamask_read);
+        temperature->restore_bias_all();
+        atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+        atomKK->sync(execution_space,temperature->datamask_modify);
+      }
     }
   }
 }
diff --git a/src/compute.h b/src/compute.h
index 6956c3ae99..50c69d8d01 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -144,6 +144,7 @@ class Compute : protected Pointers {
   virtual void remove_bias(int, double *) {}
   virtual void remove_bias_thr(int, double *, double *) {}
   virtual void remove_bias_all() {}
+  virtual void remove_bias_all_kk() {}
   virtual void reapply_bias_all() {}
   virtual void restore_bias(int, double *) {}
   virtual void restore_bias_thr(int, double *, double *) {}

From 27954609b8f1c2f3333064f61dd27ad971ea6132 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 4 Oct 2024 15:25:38 -0600
Subject: [PATCH 192/336] Disallow newton on with full neigh list

---
 src/KOKKOS/kokkos.cpp    | 15 ++++++++++++---
 src/KOKKOS/kokkos.h      |  1 +
 src/accelerator_kokkos.h |  1 +
 src/input.cpp            |  2 ++
 4 files changed, 16 insertions(+), 3 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index b3edb0e6a0..00676c7bf8 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -633,15 +633,24 @@ void KokkosLMP::accelerator(int narg, char **arg)
   // set neighbor binsize, same as neigh_modify command
 
   force->newton = force->newton_pair = force->newton_bond = newtonflag;
-
-  if (neigh_thread && newtonflag)
-    error->all(FLERR,"Must use KOKKOS package option 'newton off' with 'neigh/thread on'");
+  newton_check();
 
   neighbor->binsize_user = binsize;
   if (binsize <= 0.0) neighbor->binsizeflag = 0;
   else neighbor->binsizeflag = 1;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void KokkosLMP::newton_check()
+{
+  if (neighflag == FULL && force->newton)
+    error->all(FLERR,"Must use 'newton off' with KOKKOS package option 'neigh full'");
+
+  if (neigh_thread && force->newton)
+    error->all(FLERR,"Must use 'newton off' with KOKKOS package option 'neigh/thread on'");
+}
+
 /* ----------------------------------------------------------------------
    called by Finish
 ------------------------------------------------------------------------- */
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 419de62dec..f88fb6e685 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -64,6 +64,7 @@ class KokkosLMP : protected Pointers {
   static void initialize(const Kokkos::InitializationSettings&, Error *);
   static void finalize();
   void accelerator(int, char **);
+  void newton_check();
   bigint neigh_count(int);
 
   template<class DeviceType>
diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index 36a376bff8..dec52b2363 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -59,6 +59,7 @@ class KokkosLMP {
   void accelerator(int, char **) {}
   int neigh_list_kokkos(int) { return 0; }
   int neigh_count(int) { return 0; }
+  void newton_check() {};
 };
 
 class AtomKokkos : public Atom {
diff --git a/src/input.cpp b/src/input.cpp
index 38c38ca2ee..25211ba848 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1687,6 +1687,8 @@ void Input::newton()
 
   if (newton_pair || newton_bond) force->newton = 1;
   else force->newton = 0;
+
+  if (lmp->kokkos) lmp->kokkos->newton_check();
 }
 
 /* ---------------------------------------------------------------------- */

From b494a486a177e75fe4c4b5bc4cf36a9bdd40dcf5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 4 Oct 2024 17:59:44 -0400
Subject: [PATCH 193/336] cosmetic

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

diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 495d56721a..ef797a797f 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -524,9 +524,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, i
       v_vatom(j,4) += 0.5*v4;
       v_vatom(j,5) += 0.5*v5;
     }
-
   }
-
 }
 
 namespace LAMMPS_NS {

From d29533447a2c2de9d6019e703b54bb434788c8b3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 4 Oct 2024 18:09:06 -0400
Subject: [PATCH 194/336] silence compiler warnings, remove dead code

---
 src/QEQ/fix_qeq_ctip.cpp | 11 +----------
 1 file changed, 1 insertion(+), 10 deletions(-)

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 0649c47412..889e0f5ebd 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -241,11 +241,9 @@ void FixQEqCTIP::init_matvec()
 
   double r = cutoff;
   double rsq = r*r;
-  double r6 = rsq*rsq*rsq;
 
   double erfcd_cut = exp(-cdamp * cdamp * rsq);
   double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
-  double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
 
   inum = list->inum;
   ilist = list->ilist;
@@ -285,9 +283,8 @@ void FixQEqCTIP::compute_H()
   int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
   int i, j, ii, jj;
   double dx, dy, dz, r_sqr, r, reff;
-  double cutoffsq, cutoffcu, cutoff4, cdampcu, erfcc_cut, erfcd_cut, t_cut;
+  double cutoffsq, erfcd_cut, t_cut;
   double erfcc, erfcd, t;
-  int elt1, elt2;
 
   double **x = atom->x;
   int *mask = atom->mask;
@@ -299,14 +296,8 @@ void FixQEqCTIP::compute_H()
   firstneigh = list->firstneigh;
 
   cutoffsq = cutoff * cutoff;
-  cutoffcu = cutoffsq * cutoff;
-  cutoff4 = cutoffsq * cutoffsq;
-  cdampcu = cdamp * cdamp * cdamp;
-
   erfcd_cut = exp(-cdamp * cdamp * cutoffsq);
   t_cut = 1.0 / (1.0 + EWALD_P * cdamp * cutoff);
-  erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut;
-
 
   // fill in the H matrix
   m_fill = 0;

From 2c738669ff74a009ba860d21155a2fe34ba37212 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 4 Oct 2024 16:15:34 -0600
Subject: [PATCH 195/336] compute_temp_sphere does not modify positions

---
 src/compute_temp_sphere.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index 2ee067abcb..65c2cdf3cc 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -14,6 +14,7 @@
 #include "compute_temp_sphere.h"
 
 #include "atom.h"
+#include "atom_masks.h"
 #include "domain.h"
 #include "error.h"
 #include "force.h"
@@ -76,6 +77,8 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) :
 
   if (!atom->omega_flag) error->all(FLERR, "Compute temp/sphere requires atom attribute omega");
   if (!atom->radius_flag) error->all(FLERR, "Compute temp/sphere requires atom attribute radius");
+
+  datamask_modify = ALL_MASK & ~X_MASK;
 }
 
 /* ---------------------------------------------------------------------- */

From 47b918499f76dcdf6387191f5a52edf3e234c8c0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 4 Oct 2024 18:09:06 -0400
Subject: [PATCH 196/336] silence compiler warnings, remove dead code

---
 src/QEQ/fix_qeq_ctip.cpp | 11 +----------
 1 file changed, 1 insertion(+), 10 deletions(-)

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 0649c47412..889e0f5ebd 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -241,11 +241,9 @@ void FixQEqCTIP::init_matvec()
 
   double r = cutoff;
   double rsq = r*r;
-  double r6 = rsq*rsq*rsq;
 
   double erfcd_cut = exp(-cdamp * cdamp * rsq);
   double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
-  double erfcc_cut = (t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut) / r;
 
   inum = list->inum;
   ilist = list->ilist;
@@ -285,9 +283,8 @@ void FixQEqCTIP::compute_H()
   int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
   int i, j, ii, jj;
   double dx, dy, dz, r_sqr, r, reff;
-  double cutoffsq, cutoffcu, cutoff4, cdampcu, erfcc_cut, erfcd_cut, t_cut;
+  double cutoffsq, erfcd_cut, t_cut;
   double erfcc, erfcd, t;
-  int elt1, elt2;
 
   double **x = atom->x;
   int *mask = atom->mask;
@@ -299,14 +296,8 @@ void FixQEqCTIP::compute_H()
   firstneigh = list->firstneigh;
 
   cutoffsq = cutoff * cutoff;
-  cutoffcu = cutoffsq * cutoff;
-  cutoff4 = cutoffsq * cutoffsq;
-  cdampcu = cdamp * cdamp * cdamp;
-
   erfcd_cut = exp(-cdamp * cdamp * cutoffsq);
   t_cut = 1.0 / (1.0 + EWALD_P * cdamp * cutoff);
-  erfcc_cut = t_cut * (A1 + t_cut * (A2 + t_cut * (A3 + t_cut * (A4 + t_cut * A5)))) * erfcd_cut;
-
 
   // fill in the H matrix
   m_fill = 0;

From 70cbf051fe3b546d6c28c9188816f5420a758d80 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 4 Oct 2024 19:41:59 -0400
Subject: [PATCH 197/336] apply clang-format

---
 src/fix.h              | 18 +++++++++---------
 src/fix_balance.h      |  8 ++++----
 src/fix_bond_history.h |  2 +-
 3 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/fix.h b/src/fix.h
index 594fbb51bf..7609caf5fe 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -216,17 +216,17 @@ class Fix : protected Pointers {
   virtual int pack_reverse_comm(int, int, double *) { return 0; }
   virtual void unpack_reverse_comm(int, int *, double *) {}
 
-  virtual void reset_grid(){};
+  virtual void reset_grid() {};
 
-  virtual void pack_forward_grid(int, void *, int, int *){};
-  virtual void unpack_forward_grid(int, void *, int, int *){};
-  virtual void pack_reverse_grid(int, void *, int, int *){};
-  virtual void unpack_reverse_grid(int, void *, int, int *){};
-  virtual void pack_remap_grid(int, void *, int, int *){};
-  virtual void unpack_remap_grid(int, void *, int, int *){};
+  virtual void pack_forward_grid(int, void *, int, int *) {};
+  virtual void unpack_forward_grid(int, void *, int, int *) {};
+  virtual void pack_reverse_grid(int, void *, int, int *) {};
+  virtual void unpack_reverse_grid(int, void *, int, int *) {};
+  virtual void pack_remap_grid(int, void *, int, int *) {};
+  virtual void unpack_remap_grid(int, void *, int, int *) {};
   virtual int unpack_read_grid(int, char *) { return 0; };
-  virtual void pack_write_grid(int, void *){};
-  virtual void unpack_write_grid(int, void *, int *){};
+  virtual void pack_write_grid(int, void *) {};
+  virtual void unpack_write_grid(int, void *, int *) {};
 
   virtual int get_grid_by_name(const std::string &, int &) { return -1; };
   virtual void *get_grid_by_index(int) { return nullptr; };
diff --git a/src/fix_balance.h b/src/fix_balance.h
index a319710ac6..1d53451946 100644
--- a/src/fix_balance.h
+++ b/src/fix_balance.h
@@ -43,9 +43,9 @@ class FixBalance : public Fix {
   int nevery, lbstyle, nitermax;
   double thresh, stopthresh;
   std::string bstr;
-  int wtflag;               // 1 for weighted balancing
-  int sortflag;             // 1 for sorting comm messages
-  int reportonly;           // 1 if skipping rebalancing and only computing imbalance
+  int wtflag;        // 1 for weighted balancing
+  int sortflag;      // 1 for sorting comm messages
+  int reportonly;    // 1 if skipping rebalancing and only computing imbalance
 
   double imbnow;            // current imbalance factor
   double imbprev;           // imbalance factor before last rebalancing
@@ -53,7 +53,7 @@ class FixBalance : public Fix {
   double maxloadperproc;    // max load on any processor
   int itercount;            // iteration count of last call to Balance
   int pending;
-  bigint lastbalance;       // last timestep balancing was attempted
+  bigint lastbalance;    // last timestep balancing was attempted
 
   class Balance *balance;
   class Irregular *irregular;
diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h
index 377685ea84..7e8c998b72 100644
--- a/src/fix_bond_history.h
+++ b/src/fix_bond_history.h
@@ -62,7 +62,7 @@ class FixBondHistory : public Fix {
   // to enable quick look up
   std::map<std::pair<tagint, tagint>, std::vector<double>> cached_histories;
 
-  int *setflag;       // Set by BondBPM, which bond types are used
+  int *setflag;    // Set by BondBPM, which bond types are used
   double **bondstore;
   int stored_flag;
   int ndata;

From 01e9fb04b6979bd04f75df9f24fb8dd8a38c821a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 01:55:17 -0400
Subject: [PATCH 198/336] must use fabs() for floating point numbers

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

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 889e0f5ebd..a541c990ee 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -416,7 +416,7 @@ int FixQEqCTIP::calculate_check_Q()
       qi_check1=(qi_new-qmin[type[i]])*(qi_old-qmin[type[i]]);
       qi_check2=(qi_new-qmax[type[i]])*(qi_old-qmax[type[i]]);
       if ( qi_check1 < 0.0 || qi_check2 < 0.0 ) {
-        qi_check3=abs(qi_new-qi_old);
+        qi_check3=fabs(qi_new-qi_old);
         if (qi_check3 > tolerance) n++;
       }
     }

From c46853703009bc43eaa6a21a0de2079c00fa813b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 01:56:19 -0400
Subject: [PATCH 199/336] correct access to raw vector data and use resize()
 instead of reserve() for better compatibility

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

diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index 5b2dd6b028..30b01e3ba4 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -1546,16 +1546,16 @@ void FixElectrodeConp::gather_list_iele()
 void FixElectrodeConp::gather_elevec(double *elevec)
 {
   assert(matrix_algo);
-  MPI_Allgatherv(&buf_iele[0], nlocalele, MPI_DOUBLE, buf_gathered, recvcounts, displs, MPI_DOUBLE,
-                 world);
+  MPI_Allgatherv(buf_iele.data(), nlocalele, MPI_DOUBLE, buf_gathered, recvcounts, displs,
+                 MPI_DOUBLE, world);
 
-  for (int i = 0; i < ngroup; i++) { elevec[iele_gathered[i]] = buf_gathered[i]; }
+  for (int i = 0; i < ngroup; i++) elevec[iele_gathered[i]] = buf_gathered[i];
 }
 
 void FixElectrodeConp::buffer_and_gather(double *ivec, double *elevec)
 {
   assert(matrix_algo);
-  buf_iele.reserve(nlocalele);    // avoid unexpected reallocs
+  buf_iele.resize(nlocalele);
   for (int i_iele = 0; i_iele < nlocalele; i_iele++) {
     buf_iele[i_iele] = ivec[atom->map(taglist[list_iele[i_iele]])];
   }

From 39f42d4c12f380de352620f5c31048f5b52160b7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 01:56:31 -0400
Subject: [PATCH 200/336] simplify

---
 cmake/presets/oneapi.cmake | 20 --------------------
 1 file changed, 20 deletions(-)

diff --git a/cmake/presets/oneapi.cmake b/cmake/presets/oneapi.cmake
index 393d1d9b68..3671d42eee 100644
--- a/cmake/presets/oneapi.cmake
+++ b/cmake/presets/oneapi.cmake
@@ -3,26 +3,6 @@
 set(CMAKE_CXX_COMPILER "icpx" CACHE STRING "" FORCE)
 set(CMAKE_C_COMPILER "icx" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_COMPILER "ifx" CACHE STRING "" FORCE)
-set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
-set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
-set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
-set(CMAKE_C_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
-set(CMAKE_C_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
-set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
-
 set(MPI_CXX "icpx" CACHE STRING "" FORCE)
 set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
 
-unset(HAVE_OMP_H_INCLUDE CACHE)
-set(OpenMP_C "icx" CACHE STRING "" FORCE)
-set(OpenMP_C_FLAGS "-qopenmp;-qopenmp-simd" CACHE STRING "" FORCE)
-set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
-set(OpenMP_CXX "icpx" CACHE STRING "" FORCE)
-set(OpenMP_CXX_FLAGS "-qopenmp;-qopenmp-simd" CACHE STRING "" FORCE)
-set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
-set(OpenMP_Fortran_FLAGS "-qopenmp;-qopenmp-simd" CACHE STRING "" FORCE)
-set(OpenMP_omp_LIBRARY "libiomp5.so" CACHE PATH "" FORCE)
-

From cdd538e24efbfcd0e656e5b66d8dce11243ab5a0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 01:57:56 -0400
Subject: [PATCH 201/336] relax epsilon for IntelLLVM compiler

---
 unittest/force-styles/tests/atomic-pair-meam_2nn.yaml           | 2 +-
 unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml    | 2 +-
 unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml       | 2 +-
 .../force-styles/tests/dihedral-cosine_squared_restricted.yaml  | 2 +-
 unittest/force-styles/tests/fix-timestep-addtorque_const.yaml   | 2 +-
 unittest/force-styles/tests/fix-timestep-gravity.yaml           | 2 +-
 unittest/force-styles/tests/fix-timestep-heat.yaml              | 2 +-
 unittest/force-styles/tests/fix-timestep-shake_bond.yaml        | 2 +-
 unittest/force-styles/tests/fix-timestep-smd_couple.yaml        | 2 +-
 unittest/force-styles/tests/fix-timestep-spring_tether.yaml     | 2 +-
 unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml  | 2 +-
 unittest/force-styles/tests/kspace-ewald_conp_charge.yaml       | 2 +-
 unittest/force-styles/tests/manybody-pair-uf3.yaml              | 2 +-
 unittest/force-styles/tests/mol-pair-coul_diel.yaml             | 2 +-
 14 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml b/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml
index 0fd77d67ba..4eb285fa73 100644
--- a/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml
+++ b/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml
@@ -2,7 +2,7 @@
 lammps_version: 27 Jun 2024
 tags: slow
 date_generated: Mon Aug 12 23:46:29 2024
-epsilon: 7.5e-12
+epsilon: 2e-11
 skip_tests:
 prerequisites: ! |
   pair meam
diff --git a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
index e8a29f76ba..b97c1fad6f 100644
--- a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
+++ b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:38 2022
-epsilon: 7.5e-14
+epsilon: 1e-13
 skip_tests:
 prerequisites: ! |
   pair polymorphic
diff --git a/unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml b/unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml
index 363f7cf74d..3ccc44fe4b 100644
--- a/unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml
+++ b/unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml
@@ -2,7 +2,7 @@
 lammps_version: 30 Jul 2021
 tags: slow, unstable
 date_generated: Mon Aug 23 20:32:03 2021
-epsilon: 4e-12
+epsilon: 1e-11
 skip_tests:
 prerequisites: ! |
   pair reaxff
diff --git a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
index 3f4d217b9a..c2c2b8cc6b 100644
--- a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
+++ b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
@@ -2,7 +2,7 @@
 lammps_version: 7 Feb 2024
 tags:
 date_generated: Sat Apr 13 11:41:16 2024
-epsilon: 1.0e-11
+epsilon: 5.0e-11
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-addtorque_const.yaml b/unittest/force-styles/tests/fix-timestep-addtorque_const.yaml
index 4635ae5485..f239d0ba7c 100644
--- a/unittest/force-styles/tests/fix-timestep-addtorque_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-addtorque_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:58 2022
-epsilon: 2.5e-11
+epsilon: 7.5e-11
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-gravity.yaml b/unittest/force-styles/tests/fix-timestep-gravity.yaml
index 0fad7548ce..c151723e8a 100644
--- a/unittest/force-styles/tests/fix-timestep-gravity.yaml
+++ b/unittest/force-styles/tests/fix-timestep-gravity.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Apr 2024
 tags: generated
 date_generated: Fri Jun  7 18:18:25 2024
-epsilon: 2e-14
+epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-heat.yaml b/unittest/force-styles/tests/fix-timestep-heat.yaml
index 80b679aa1f..563ebf4d97 100644
--- a/unittest/force-styles/tests/fix-timestep-heat.yaml
+++ b/unittest/force-styles/tests/fix-timestep-heat.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:58 2022
-epsilon: 2e-14
+epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml
index 49ac1c050a..62230508a4 100644
--- a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml
+++ b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:01 2022
-epsilon: 5e-11
+epsilon: 2e-10
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-smd_couple.yaml b/unittest/force-styles/tests/fix-timestep-smd_couple.yaml
index 9b9c5d93bf..3b8d74bffa 100644
--- a/unittest/force-styles/tests/fix-timestep-smd_couple.yaml
+++ b/unittest/force-styles/tests/fix-timestep-smd_couple.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:01 2022
-epsilon: 2e-14
+epsilon: 1e-13
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-spring_tether.yaml b/unittest/force-styles/tests/fix-timestep-spring_tether.yaml
index 4786031d3d..99016d6b5d 100644
--- a/unittest/force-styles/tests/fix-timestep-spring_tether.yaml
+++ b/unittest/force-styles/tests/fix-timestep-spring_tether.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:01 2022
-epsilon: 2e-14
+epsilon: 1e-13
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml
index e0b8bef40f..c7089a2592 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:01 2022
-epsilon: 2e-14
+epsilon: 1e-13
 skip_tests:
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml
index 9bc190a766..bf6b922151 100644
--- a/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml
+++ b/unittest/force-styles/tests/kspace-ewald_conp_charge.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 7 Feb 2024
 date_generated: Mon Mar  4 09:44:30 2024
-epsilon: 1e-12
+epsilon: 2e-12
 skip_tests: gpu kokkos_omp omp
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/manybody-pair-uf3.yaml b/unittest/force-styles/tests/manybody-pair-uf3.yaml
index 534b489c78..c5fa99aa84 100644
--- a/unittest/force-styles/tests/manybody-pair-uf3.yaml
+++ b/unittest/force-styles/tests/manybody-pair-uf3.yaml
@@ -2,7 +2,7 @@
 lammps_version: 24 Mar 2022
 tags:
 date_generated: Tue Nov 28 14:51:03 2023
-epsilon: 1e-09
+epsilon: 2e-09
 skip_tests: 
 prerequisites: ! |
   pair uf3
diff --git a/unittest/force-styles/tests/mol-pair-coul_diel.yaml b/unittest/force-styles/tests/mol-pair-coul_diel.yaml
index ed63f961c7..9926d78d06 100644
--- a/unittest/force-styles/tests/mol-pair-coul_diel.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_diel.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:29 2022
-epsilon: 2e-13
+epsilon: 2.5e-13
 skip_tests:
 prerequisites: ! |
   atom full

From 248070c4b8d05c362f724b7f797b2ed9a6a0c322 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 02:40:42 -0400
Subject: [PATCH 202/336] use -fp-model precise for IntelLLVM to avoid
 miscompilation

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

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index afae18745f..356d98136b 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -118,7 +118,7 @@ endif()
 
 # silence excessive warnings for new Intel Compilers
 if(CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM")
-  set(CMAKE_TUNE_DEFAULT "-Wno-tautological-constant-compare -Wno-unused-command-line-argument")
+  set(CMAKE_TUNE_DEFAULT "-fp-model precise -Wno-tautological-constant-compare -Wno-unused-command-line-argument")
 endif()
 
 # silence excessive warnings for PGI/NVHPC compilers

From e4dcdcd221c5d8e2d59bf8fd6b8b74c886b31803 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 03:05:04 -0400
Subject: [PATCH 203/336] skip KokkosOpenMP tests when Kokkos includes GPU
 support

---
 unittest/force-styles/test_angle_style.cpp    | 4 ++++
 unittest/force-styles/test_bond_style.cpp     | 4 ++++
 unittest/force-styles/test_dihedral_style.cpp | 4 ++++
 unittest/force-styles/test_fix_timestep.cpp   | 4 ++++
 unittest/force-styles/test_improper_style.cpp | 4 ++++
 unittest/force-styles/test_pair_style.cpp     | 4 ++++
 6 files changed, 24 insertions(+)

diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index e07ec3b689..ebd8170b7c 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -537,6 +537,10 @@ TEST(AngleStyle, kokkos_omp)
     if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
     if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+    // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
+    if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
 
     LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-k",         "on",   "t",    "4",     "-sf",    "kk"};
diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index 39316ec035..4a3a985ffc 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -539,6 +539,10 @@ TEST(BondStyle, kokkos_omp)
     if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
     if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+    // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
+    if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
 
     LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-k",        "on",   "t",    "4",     "-sf",    "kk"};
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index deda7ffbfd..b538c45f42 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -541,6 +541,10 @@ TEST(DihedralStyle, kokkos_omp)
     if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
     if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+    // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
+    if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
 
     LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen",
                          "-nocite",       "-k",   "on",   "t",     "4",
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index 7d12d0b20c..069f07abad 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -857,6 +857,10 @@ TEST(FixTimestep, kokkos_omp)
     if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
     if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+    // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
+    if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
 
     LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
                          "-k",          "on",   "t",    "4",     "-sf",    "kk"};
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index bddb986d9c..cddb27a2f7 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -533,6 +533,10 @@ TEST(ImproperStyle, kokkos_omp)
 {
     if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+    // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
+    if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
 
     LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen",
                          "-nocite",       "-k",   "on",   "t",     "4",
diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index 884d802aa5..bb1346fe70 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -633,6 +633,10 @@ TEST(PairStyle, kokkos_omp)
     if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
     if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+    // if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
+    if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
+        Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
 
     LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-k",        "on",   "t",    "4",     "-sf",    "kk"};

From ca6e9abefaa53ff48320ac750fa59a7ff07a38f1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 03:37:33 -0400
Subject: [PATCH 204/336] update a few more tests for IntelLLVM

---
 unittest/force-styles/tests/manybody-pair-pace_product.yaml   | 2 +-
 unittest/force-styles/tests/manybody-pair-pace_recursive.yaml | 2 +-
 unittest/force-styles/tests/manybody-pair-tersoff.yaml        | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/unittest/force-styles/tests/manybody-pair-pace_product.yaml b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
index b178586ab2..6db9f4220a 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_product.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:48 2022
-epsilon: 5e-12
+epsilon: 7.5e-09
 skip_tests:
 prerequisites: ! |
   pair pace
diff --git a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
index 6105debb67..61f7ce0ac9 100644
--- a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 10 Mar 2021
 date_generated: Wed Apr  7 19:30:07 2021
-epsilon: 5e-12
+epsilon: 7.5e-09
 prerequisites: ! |
   pair pace
 pre_commands: ! |
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff.yaml b/unittest/force-styles/tests/manybody-pair-tersoff.yaml
index 1df552c043..8b9adecbad 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:50 2022
 epsilon: 2e-11
-skip_tests:
+skip_tests: intel
 prerequisites: ! |
   pair tersoff
 pre_commands: ! |

From c3c53705707bda8c5d7258eb84bf208232b7eda9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 03:38:25 -0400
Subject: [PATCH 205/336] use std::vector.data() to access the underlying
 arrays

---
 src/ELECTRODE/fix_electrode_conp.cpp | 22 +++++++++++-----------
 1 file changed, 11 insertions(+), 11 deletions(-)

diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index 30b01e3ba4..afdcab5dca 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -562,7 +562,7 @@ void FixElectrodeConp::setup_post_neighbor()
         if (mask[i] & group_bits[g]) { iele_to_group[tag_to_iele[tag[i]]] = g; }
       }
     }
-    MPI_Allreduce(MPI_IN_PLACE, &iele_to_group.front(), ngroup, MPI_INT, MPI_MAX, world);
+    MPI_Allreduce(MPI_IN_PLACE, iele_to_group.data(), ngroup, MPI_INT, MPI_MAX, world);
 
     memory->destroy(elastance);
     memory->destroy(capacitance);
@@ -666,8 +666,8 @@ void FixElectrodeConp::invert()
   std::vector<double> work(lwork);
 
   int info_rf, info_ri;
-  dgetrf_(&m, &n, &capacitance[0][0], &lda, &ipiv.front(), &info_rf);
-  dgetri_(&n, &capacitance[0][0], &lda, &ipiv.front(), &work.front(), &lwork, &info_ri);
+  dgetrf_(&m, &n, &capacitance[0][0], &lda, ipiv.data(), &info_rf);
+  dgetri_(&n, &capacitance[0][0], &lda, ipiv.data(), work.data(), &lwork, &info_ri);
   if (info_rf != 0 || info_ri != 0) error->all(FLERR, "CONP matrix inversion failed!");
   MPI_Barrier(world);
   if (timer_flag && (comm->me == 0))
@@ -734,7 +734,7 @@ void FixElectrodeConp::setup_pre_exchange()    // create_taglist
     for (int i = 1; i < nprocs; i++) { displs[i] = displs[i - 1] + recvcounts[i - 1]; }
     int const gnum = displs[nprocs - 1] + recvcounts[nprocs - 1];
     std::vector<tagint> taglist_all(gnum);
-    MPI_Allgatherv(&taglist_local_group.front(), gnum_local, MPI_LMP_TAGINT, &taglist_all.front(),
+    MPI_Allgatherv(taglist_local_group.data(), gnum_local, MPI_LMP_TAGINT, taglist_all.data(),
                    recvcounts, displs, MPI_LMP_TAGINT, world);
     std::sort(taglist_all.begin(), taglist_all.end());
     for (tagint t : taglist_all) taglist_bygroup.push_back(t);
@@ -820,7 +820,7 @@ void FixElectrodeConp::compute_sd_vectors_ffield()
     }
   }
   for (int g = 0; g < num_of_groups; g++) {
-    MPI_Allreduce(MPI_IN_PLACE, &sd_vectors[g].front(), ngroup, MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(MPI_IN_PLACE, sd_vectors[g].data(), ngroup, MPI_DOUBLE, MPI_SUM, world);
   }
 }
 
@@ -879,7 +879,7 @@ void FixElectrodeConp::update_charges()
       q_local[i_iele] = q_tmp;
       sb_charges[iele_to_group[iele]] += q_tmp;
     }
-    MPI_Allreduce(MPI_IN_PLACE, &sb_charges.front(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(MPI_IN_PLACE, sb_charges.data(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
     update_psi();    // use for equal-style and conq
     if (qtotal_var_style != VarStyle::UNSET)
       update_psi_qtotal();    // use for qtotal; same for thermo
@@ -981,7 +981,7 @@ std::vector<double> FixElectrodeConp::gather_ngroup(std::vector<double> x_local)
     int const iele = list_iele[i];
     x[iele] = x_local[i];
   }
-  MPI_Allreduce(MPI_IN_PLACE, &x.front(), ngroup, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce(MPI_IN_PLACE, x.data(), ngroup, MPI_DOUBLE, MPI_SUM, world);
   return x;
 }
 
@@ -1135,8 +1135,8 @@ void FixElectrodeConp::compute_macro_matrices()
     }
 
     int info_rf, info_ri;
-    dgetrf_(&m, &n, &tmp.front(), &lda, &ipiv.front(), &info_rf);
-    dgetri_(&n, &tmp.front(), &lda, &ipiv.front(), &work.front(), &lwork, &info_ri);
+    dgetrf_(&m, &n, tmp.data(), &lda, ipiv.data(), &info_rf);
+    dgetri_(&n, tmp.data(), &lda, ipiv.data(), work.data(), &lwork, &info_ri);
     if (info_rf != 0 || info_ri != 0) error->all(FLERR, "ELECTRODE macro matrix inversion failed!");
     for (int i = 0; i < num_of_groups; i++) {
       for (int j = 0; j < num_of_groups; j++) {
@@ -1433,8 +1433,8 @@ void FixElectrodeConp::request_etypes_neighlists()
     else
       elyt[type[i] - 1] += 1;
   }
-  MPI_Allreduce(MPI_IN_PLACE, &elec.front(), ntypes, MPI_INT, MPI_SUM, world);
-  MPI_Allreduce(MPI_IN_PLACE, &elyt.front(), ntypes, MPI_INT, MPI_SUM, world);
+  MPI_Allreduce(MPI_IN_PLACE, elec.data(), ntypes, MPI_INT, MPI_SUM, world);
+  MPI_Allreduce(MPI_IN_PLACE, elyt.data(), ntypes, MPI_INT, MPI_SUM, world);
   etypes.clear();
   for (int i = 0; i < ntypes; i++) {
     if (!elec[i] == !elyt[i]) error->all(FLERR, "Types overlap, cannot use etypes keyword");

From 4da644958ebba05f91a4c37cd0c31c92eeaa377b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 03:39:00 -0400
Subject: [PATCH 206/336] IntelLLVM is not ABI compatible with generic BLAS
 libraries. Use linalg instead

---
 cmake/presets/oneapi.cmake | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/cmake/presets/oneapi.cmake b/cmake/presets/oneapi.cmake
index 3671d42eee..d98817e4b0 100644
--- a/cmake/presets/oneapi.cmake
+++ b/cmake/presets/oneapi.cmake
@@ -6,3 +6,6 @@ set(CMAKE_Fortran_COMPILER "ifx" CACHE STRING "" FORCE)
 set(MPI_CXX "icpx" CACHE STRING "" FORCE)
 set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
 
+# force using internal BLAS/LAPCK since external ones may not be ABI compatible
+set(USE_INTERNAL_LINALG ON CACHE BOOL "" FORCE)
+

From 45440abca4c9865dc2905558c6b326d9687ff4d9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 20:36:23 -0400
Subject: [PATCH 207/336] consistently use std::vector<>.data() to access the
 underlying data pointer

---
 src/ELECTRODE/boundary_correction.cpp |  6 +++---
 src/ELECTRODE/ewald_electrode.cpp     | 16 ++++++++--------
 src/ELECTRODE/fix_electrode_conp.cpp  |  5 +++--
 src/ELECTRODE/fix_electrode_conq.cpp  |  6 +++---
 src/ELECTRODE/slab_2d.cpp             | 18 +++++++++---------
 src/ELECTRODE/slab_dipole.cpp         |  4 ++--
 src/ELECTRODE/wire_dipole.cpp         |  8 ++++----
 7 files changed, 32 insertions(+), 31 deletions(-)

diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp
index 1d4eb8e29c..06fa240201 100644
--- a/src/ELECTRODE/boundary_correction.cpp
+++ b/src/ELECTRODE/boundary_correction.cpp
@@ -37,7 +37,7 @@ std::vector<int> BoundaryCorrection::gather_recvcounts(int n)
 {
   int const nprocs = comm->nprocs;
   std::vector<int> recvcounts = std::vector<int>(nprocs);
-  MPI_Allgather(&n, 1, MPI_INT, &recvcounts.front(), 1, MPI_INT, world);
+  MPI_Allgather(&n, 1, MPI_INT, recvcounts.data(), 1, MPI_INT, world);
   return recvcounts;
 }
 
@@ -69,7 +69,7 @@ std::vector<bigint> BoundaryCorrection::gather_jmat(bigint *imat)
   std::vector<bigint> jmat = std::vector<bigint>(ngroup);
   std::vector<int> recvcounts = gather_recvcounts(ngrouplocal);
   std::vector<int> displs = gather_displs(recvcounts);
-  MPI_Allgatherv(&jmat_local.front(), ngrouplocal, MPI_LMP_BIGINT, &jmat.front(),
-                 &recvcounts.front(), &displs.front(), MPI_LMP_BIGINT, world);
+  MPI_Allgatherv(jmat_local.data(), ngrouplocal, MPI_LMP_BIGINT, jmat.data(),
+                 recvcounts.data(), displs.data(), MPI_LMP_BIGINT, world);
   return jmat;
 }
diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp
index d3af5db748..8ac5282a31 100644
--- a/src/ELECTRODE/ewald_electrode.cpp
+++ b/src/ELECTRODE/ewald_electrode.cpp
@@ -919,8 +919,8 @@ void EwaldElectrode::compute_vector(double *vec, int sensor_grpbit, int source_g
     q_sin[k] = q_sin_k;
   }
 
-  MPI_Allreduce(MPI_IN_PLACE, &q_cos.front(), kcount, MPI_DOUBLE, MPI_SUM, world);
-  MPI_Allreduce(MPI_IN_PLACE, &q_sin.front(), kcount, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce(MPI_IN_PLACE, q_cos.data(), kcount, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce(MPI_IN_PLACE, q_sin.data(), kcount, MPI_DOUBLE, MPI_SUM, world);
 
   for (int i = 0; i < nlocal; i++) {
     if (!(mask[i] & sensor_grpbit)) continue;
@@ -1029,27 +1029,27 @@ void EwaldElectrode::compute_matrix(bigint *imat, double **matrix, bool /* timer
   displs[0] = 0;
   for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1];
   MPI_Allgatherv(csx, n, MPI_DOUBLE, csx_all, recvcounts, displs, MPI_DOUBLE, world);
-  MPI_Allgatherv(&snx[0], n, MPI_DOUBLE, snx_all, recvcounts, displs, MPI_DOUBLE, world);
+  MPI_Allgatherv(snx, n, MPI_DOUBLE, snx_all, recvcounts, displs, MPI_DOUBLE, world);
   n = (kymax + 1) * ngrouplocal;
   MPI_Allgather(&n, 1, MPI_INT, recvcounts, 1, MPI_INT, world);
   displs[0] = 0;
   for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1];
-  MPI_Allgatherv(&csy[0], n, MPI_DOUBLE, csy_all, recvcounts, displs, MPI_DOUBLE, world);
-  MPI_Allgatherv(&sny[0], n, MPI_DOUBLE, sny_all, recvcounts, displs, MPI_DOUBLE, world);
+  MPI_Allgatherv(csy, n, MPI_DOUBLE, csy_all, recvcounts, displs, MPI_DOUBLE, world);
+  MPI_Allgatherv(sny, n, MPI_DOUBLE, sny_all, recvcounts, displs, MPI_DOUBLE, world);
 
   n = (kzmax + 1) * ngrouplocal;
   MPI_Allgather(&n, 1, MPI_INT, recvcounts, 1, MPI_INT, world);
   displs[0] = 0;
   for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1];
-  MPI_Allgatherv(&csz[0], n, MPI_DOUBLE, csz_all, recvcounts, displs, MPI_DOUBLE, world);
-  MPI_Allgatherv(&snz[0], n, MPI_DOUBLE, snz_all, recvcounts, displs, MPI_DOUBLE, world);
+  MPI_Allgatherv(csz, n, MPI_DOUBLE, csz_all, recvcounts, displs, MPI_DOUBLE, world);
+  MPI_Allgatherv(snz, n, MPI_DOUBLE, snz_all, recvcounts, displs, MPI_DOUBLE, world);
 
   // gather subsets global matrix indexing
 
   MPI_Allgather(&ngrouplocal, 1, MPI_INT, recvcounts, 1, MPI_INT, world);
   displs[0] = 0;
   for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1];
-  MPI_Allgatherv(&jmat_local[0], ngrouplocal, MPI_LMP_BIGINT, jmat, recvcounts, displs,
+  MPI_Allgatherv(jmat_local, ngrouplocal, MPI_LMP_BIGINT, jmat, recvcounts, displs,
                  MPI_LMP_BIGINT, world);
 
   memory->destroy(displs);
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index afdcab5dca..a50984fe17 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -645,7 +645,8 @@ void FixElectrodeConp::setup_post_neighbor()
 void FixElectrodeConp::setup_pre_reverse(int eflag, int vflag)
 {
   if (pair->did_tally_callback() && (comm->me == 0))
-    error->warning(FLERR, "Computation of virials in fix {} is incompatible with TALLY package", style);
+    error->warning(FLERR, "Computation of virials in fix {} is incompatible with TALLY package",
+                   style);
   // correct forces for initial timestep
   ev_init(eflag, vflag);
   gausscorr(eflag, vflag, true);
@@ -1537,7 +1538,7 @@ void FixElectrodeConp::gather_list_iele()
     int const nprocs = comm->nprocs;
     for (int i = 1; i < nprocs; i++) { displs[i] = displs[i - 1] + recvcounts[i - 1]; }
 
-    MPI_Allgatherv(&list_iele[0], nlocalele, MPI_INT, iele_gathered, recvcounts, displs, MPI_INT,
+    MPI_Allgatherv(list_iele.data(), nlocalele, MPI_INT, iele_gathered, recvcounts, displs, MPI_INT,
                    world);
   }
   nlocalele_outdated = 0;
diff --git a/src/ELECTRODE/fix_electrode_conq.cpp b/src/ELECTRODE/fix_electrode_conq.cpp
index 34a5c7e1c1..5e88ac502d 100644
--- a/src/ELECTRODE/fix_electrode_conq.cpp
+++ b/src/ELECTRODE/fix_electrode_conq.cpp
@@ -85,7 +85,7 @@ std::vector<double> FixElectrodeConq::constraint_correction(std::vector<double>
   int const n = x.size();
   auto sums = std::vector<double>(num_of_groups, 0);
   for (int i = 0; i < n; i++) sums[iele_to_group_local[i]] += x[i];
-  MPI_Allreduce(MPI_IN_PLACE, &sums.front(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce(MPI_IN_PLACE, sums.data(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
   for (int g = 0; g < num_of_groups; g++) {
     sums[g] -= group_q[g];
     sums[g] /= group->count(groups[g]);
@@ -103,7 +103,7 @@ std::vector<double> FixElectrodeConq::constraint_projection(std::vector<double>
   int const n = x.size();
   auto sums = std::vector<double>(num_of_groups, 0);
   for (int i = 0; i < n; i++) sums[iele_to_group_local[i]] += x[i];
-  MPI_Allreduce(MPI_IN_PLACE, &sums.front(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce(MPI_IN_PLACE, sums.data(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
   for (int g = 0; g < num_of_groups; g++) sums[g] /= group->count(groups[g]);
   for (int i = 0; i < n; i++) x[i] -= sums[iele_to_group_local[i]];
   return x;
@@ -119,6 +119,6 @@ void FixElectrodeConq::recompute_potential(std::vector<double> b, std::vector<do
   auto a = ele_ele_interaction(q_local);
   auto psi_sums = std::vector<double>(num_of_groups, 0);
   for (int i = 0; i < n; i++) { psi_sums[iele_to_group_local[i]] += (a[i] + b[i]) / evscale; }
-  MPI_Allreduce(MPI_IN_PLACE, &psi_sums.front(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce(MPI_IN_PLACE, psi_sums.data(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
   for (int g = 0; g < num_of_groups; g++) group_psi[g] = psi_sums[g] / group->count(groups[g]);
 }
diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp
index 12045c28a3..71809c4d0f 100644
--- a/src/ELECTRODE/slab_2d.cpp
+++ b/src/ELECTRODE/slab_2d.cpp
@@ -50,10 +50,10 @@ void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, dou
   std::vector<double> q_all = std::vector<double>(natoms);
   std::vector<int> recvcounts = gather_recvcounts(nlocal);
   std::vector<int> displs = gather_displs(recvcounts);
-  MPI_Allgatherv(q, nlocal, MPI_DOUBLE, &q_all.front(), &recvcounts.front(), &displs.front(),
+  MPI_Allgatherv(q, nlocal, MPI_DOUBLE, q_all.data(), recvcounts.data(), displs.data(),
                  MPI_DOUBLE, world);
-  MPI_Allgatherv(&z.front(), nlocal, MPI_DOUBLE, &z_all.front(), &recvcounts.front(),
-                 &displs.front(), MPI_DOUBLE, world);
+  MPI_Allgatherv(z.data(), nlocal, MPI_DOUBLE, z_all.data(), recvcounts.data(),
+                 displs.data(), MPI_DOUBLE, world);
 
   const double g_ewald_inv = 1.0 / g_ewald;
   double const scale = 1.0;
@@ -106,10 +106,10 @@ void Slab2d::vector_corr(double *vec, int sensor_grpbit, int source_grpbit, bool
   std::vector<double> q_all = std::vector<double>(n_electrolyte);
   std::vector<int> recvcounts = gather_recvcounts(n_electrolyte_local);
   std::vector<int> displs = gather_displs(recvcounts);
-  MPI_Allgatherv(&z_local.front(), n_electrolyte_local, MPI_DOUBLE, &z_all.front(),
-                 &recvcounts.front(), &displs.front(), MPI_DOUBLE, world);
-  MPI_Allgatherv(&q_local.front(), n_electrolyte_local, MPI_DOUBLE, &q_all.front(),
-                 &recvcounts.front(), &displs.front(), MPI_DOUBLE, world);
+  MPI_Allgatherv(z_local.data(), n_electrolyte_local, MPI_DOUBLE, z_all.data(),
+                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
+  MPI_Allgatherv(q_local.data(), n_electrolyte_local, MPI_DOUBLE, q_all.data(),
+                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
   double const g_ewald = force->kspace->g_ewald;
   double const area = domain->xprd * domain->yprd;
   double const prefac = 2 * MY_PIS / area;
@@ -152,8 +152,8 @@ void Slab2d::matrix_corr(bigint *imat, double **matrix)
   std::vector<int> recvcounts = gather_recvcounts(ngrouplocal);
   std::vector<int> displs = gather_displs(recvcounts);
   std::vector<double> nprd_all = std::vector<double>(ngroup);
-  MPI_Allgatherv(&nprd_local.front(), ngrouplocal, MPI_DOUBLE, &nprd_all.front(),
-                 &recvcounts.front(), &displs.front(), MPI_DOUBLE, world);
+  MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(),
+                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
 
   double const g_ewald = force->kspace->g_ewald;
   const double g_ewald_inv = 1.0 / g_ewald;
diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp
index 07beeccd0e..5ea151c0e8 100644
--- a/src/ELECTRODE/slab_dipole.cpp
+++ b/src/ELECTRODE/slab_dipole.cpp
@@ -131,8 +131,8 @@ void SlabDipole::matrix_corr(bigint *imat, double **matrix)
   std::vector<int> recvcounts = gather_recvcounts(ngrouplocal);
   std::vector<int> displs = gather_displs(recvcounts);
   std::vector<double> nprd_all = std::vector<double>(ngroup);
-  MPI_Allgatherv(&nprd_local.front(), ngrouplocal, MPI_DOUBLE, &nprd_all.front(),
-                 &recvcounts.front(), &displs.front(), MPI_DOUBLE, world);
+  MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(),
+                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
 
   std::vector<bigint> jmat = gather_jmat(imat);
   const double prefac = MY_4PI / volume;
diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp
index cbe162a456..ea26b2f4b5 100644
--- a/src/ELECTRODE/wire_dipole.cpp
+++ b/src/ELECTRODE/wire_dipole.cpp
@@ -142,10 +142,10 @@ void WireDipole::matrix_corr(bigint *imat, double **matrix)
   std::vector<int> displs = gather_displs(recvcounts);
   std::vector<double> xprd_all = std::vector<double>(ngroup);
   std::vector<double> yprd_all = std::vector<double>(ngroup);
-  MPI_Allgatherv(&xprd_local.front(), ngrouplocal, MPI_DOUBLE, &xprd_all.front(),
-                 &recvcounts.front(), &displs.front(), MPI_DOUBLE, world);
-  MPI_Allgatherv(&yprd_local.front(), ngrouplocal, MPI_DOUBLE, &yprd_all.front(),
-                 &recvcounts.front(), &displs.front(), MPI_DOUBLE, world);
+  MPI_Allgatherv(xprd_local.data(), ngrouplocal, MPI_DOUBLE, xprd_all.data(),
+                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
+  MPI_Allgatherv(yprd_local.data(), ngrouplocal, MPI_DOUBLE, yprd_all.data(),
+                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
 
   std::vector<bigint> jmat = gather_jmat(imat);
   const double prefac = MY_2PI / volume;

From e142ad8dfa1c88b07e5dd3b0c96e788a73570584 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 21:55:24 -0400
Subject: [PATCH 208/336] apply clang-format

---
 src/ELECTRODE/boundary_correction.cpp |  4 ++--
 src/ELECTRODE/boundary_correction.h   |  6 +++---
 src/ELECTRODE/ewald_electrode.cpp     |  4 ++--
 src/ELECTRODE/fix_electrode_conp.h    |  2 +-
 src/ELECTRODE/slab_2d.cpp             | 20 ++++++++++----------
 src/ELECTRODE/slab_dipole.cpp         |  6 +++---
 src/ELECTRODE/wire_dipole.cpp         | 10 +++++-----
 7 files changed, 26 insertions(+), 26 deletions(-)

diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp
index 06fa240201..d139307829 100644
--- a/src/ELECTRODE/boundary_correction.cpp
+++ b/src/ELECTRODE/boundary_correction.cpp
@@ -69,7 +69,7 @@ std::vector<bigint> BoundaryCorrection::gather_jmat(bigint *imat)
   std::vector<bigint> jmat = std::vector<bigint>(ngroup);
   std::vector<int> recvcounts = gather_recvcounts(ngrouplocal);
   std::vector<int> displs = gather_displs(recvcounts);
-  MPI_Allgatherv(jmat_local.data(), ngrouplocal, MPI_LMP_BIGINT, jmat.data(),
-                 recvcounts.data(), displs.data(), MPI_LMP_BIGINT, world);
+  MPI_Allgatherv(jmat_local.data(), ngrouplocal, MPI_LMP_BIGINT, jmat.data(), recvcounts.data(),
+                 displs.data(), MPI_LMP_BIGINT, world);
   return jmat;
 }
diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h
index 615e1d4343..9a8a620165 100644
--- a/src/ELECTRODE/boundary_correction.h
+++ b/src/ELECTRODE/boundary_correction.h
@@ -25,9 +25,9 @@ namespace LAMMPS_NS {
 class BoundaryCorrection : protected Pointers {
  public:
   BoundaryCorrection(LAMMPS *);
-  virtual void vector_corr(double *, int, int, bool){};
-  virtual void matrix_corr(bigint *, double **){};
-  virtual void compute_corr(double, int, int, double &, double *){};
+  virtual void vector_corr(double *, int, int, bool) {};
+  virtual void matrix_corr(bigint *, double **) {};
+  virtual void compute_corr(double, int, int, double &, double *) {};
 
  protected:
   double get_volume();
diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp
index 8ac5282a31..78b5309815 100644
--- a/src/ELECTRODE/ewald_electrode.cpp
+++ b/src/ELECTRODE/ewald_electrode.cpp
@@ -1049,8 +1049,8 @@ void EwaldElectrode::compute_matrix(bigint *imat, double **matrix, bool /* timer
   MPI_Allgather(&ngrouplocal, 1, MPI_INT, recvcounts, 1, MPI_INT, world);
   displs[0] = 0;
   for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1];
-  MPI_Allgatherv(jmat_local, ngrouplocal, MPI_LMP_BIGINT, jmat, recvcounts, displs,
-                 MPI_LMP_BIGINT, world);
+  MPI_Allgatherv(jmat_local, ngrouplocal, MPI_LMP_BIGINT, jmat, recvcounts, displs, MPI_LMP_BIGINT,
+                 world);
 
   memory->destroy(displs);
   memory->destroy(recvcounts);
diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h
index ca76274c7f..bff5f0789d 100644
--- a/src/ELECTRODE/fix_electrode_conp.h
+++ b/src/ELECTRODE/fix_electrode_conp.h
@@ -72,7 +72,7 @@ class FixElectrodeConp : public Fix {
   enum class Algo { MATRIX_INV, MATRIX_CG, CG };
   enum class VarStyle { CONST, EQUAL, UNSET };
   virtual void update_psi();
-  virtual void pre_update(){};
+  virtual void pre_update() {};
   virtual void recompute_potential(std::vector<double>, std::vector<double>){};
   virtual std::vector<double> constraint_projection(std::vector<double>);
   virtual std::vector<double> constraint_correction(std::vector<double>);
diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp
index 71809c4d0f..942e73a303 100644
--- a/src/ELECTRODE/slab_2d.cpp
+++ b/src/ELECTRODE/slab_2d.cpp
@@ -32,7 +32,7 @@ using namespace MathConst;
    Slab-geometry correction term (k=0) of EW2D. See Hu, JCTC 10:12 (2014)
    pp. 5254-5264 or metalwalls ewald and parallelization documentation.
 ------------------------------------------------------------------------- */
-Slab2d::Slab2d(LAMMPS *lmp) : BoundaryCorrection(lmp){};
+Slab2d::Slab2d(LAMMPS *lmp) : BoundaryCorrection(lmp) {};
 
 void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
                           double *eatom)
@@ -50,10 +50,10 @@ void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, dou
   std::vector<double> q_all = std::vector<double>(natoms);
   std::vector<int> recvcounts = gather_recvcounts(nlocal);
   std::vector<int> displs = gather_displs(recvcounts);
-  MPI_Allgatherv(q, nlocal, MPI_DOUBLE, q_all.data(), recvcounts.data(), displs.data(),
+  MPI_Allgatherv(q, nlocal, MPI_DOUBLE, q_all.data(), recvcounts.data(), displs.data(), MPI_DOUBLE,
+                 world);
+  MPI_Allgatherv(z.data(), nlocal, MPI_DOUBLE, z_all.data(), recvcounts.data(), displs.data(),
                  MPI_DOUBLE, world);
-  MPI_Allgatherv(z.data(), nlocal, MPI_DOUBLE, z_all.data(), recvcounts.data(),
-                 displs.data(), MPI_DOUBLE, world);
 
   const double g_ewald_inv = 1.0 / g_ewald;
   double const scale = 1.0;
@@ -106,10 +106,10 @@ void Slab2d::vector_corr(double *vec, int sensor_grpbit, int source_grpbit, bool
   std::vector<double> q_all = std::vector<double>(n_electrolyte);
   std::vector<int> recvcounts = gather_recvcounts(n_electrolyte_local);
   std::vector<int> displs = gather_displs(recvcounts);
-  MPI_Allgatherv(z_local.data(), n_electrolyte_local, MPI_DOUBLE, z_all.data(),
-                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
-  MPI_Allgatherv(q_local.data(), n_electrolyte_local, MPI_DOUBLE, q_all.data(),
-                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
+  MPI_Allgatherv(z_local.data(), n_electrolyte_local, MPI_DOUBLE, z_all.data(), recvcounts.data(),
+                 displs.data(), MPI_DOUBLE, world);
+  MPI_Allgatherv(q_local.data(), n_electrolyte_local, MPI_DOUBLE, q_all.data(), recvcounts.data(),
+                 displs.data(), MPI_DOUBLE, world);
   double const g_ewald = force->kspace->g_ewald;
   double const area = domain->xprd * domain->yprd;
   double const prefac = 2 * MY_PIS / area;
@@ -152,8 +152,8 @@ void Slab2d::matrix_corr(bigint *imat, double **matrix)
   std::vector<int> recvcounts = gather_recvcounts(ngrouplocal);
   std::vector<int> displs = gather_displs(recvcounts);
   std::vector<double> nprd_all = std::vector<double>(ngroup);
-  MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(),
-                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
+  MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(), recvcounts.data(),
+                 displs.data(), MPI_DOUBLE, world);
 
   double const g_ewald = force->kspace->g_ewald;
   const double g_ewald_inv = 1.0 / g_ewald;
diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp
index 5ea151c0e8..de250715fd 100644
--- a/src/ELECTRODE/slab_dipole.cpp
+++ b/src/ELECTRODE/slab_dipole.cpp
@@ -38,7 +38,7 @@ static constexpr double SMALL = 0.00001;
    extended to non-neutral systems (J. Chem. Phys. 131, 094107).
 -------------------------------------------------------------------------
 */
-SlabDipole::SlabDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){};
+SlabDipole::SlabDipole(LAMMPS *lmp) : BoundaryCorrection(lmp) {};
 
 void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, double &energy,
                               double *eatom)
@@ -131,8 +131,8 @@ void SlabDipole::matrix_corr(bigint *imat, double **matrix)
   std::vector<int> recvcounts = gather_recvcounts(ngrouplocal);
   std::vector<int> displs = gather_displs(recvcounts);
   std::vector<double> nprd_all = std::vector<double>(ngroup);
-  MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(),
-                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
+  MPI_Allgatherv(nprd_local.data(), ngrouplocal, MPI_DOUBLE, nprd_all.data(), recvcounts.data(),
+                 displs.data(), MPI_DOUBLE, world);
 
   std::vector<bigint> jmat = gather_jmat(imat);
   const double prefac = MY_4PI / volume;
diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp
index ea26b2f4b5..b5fa0b97fb 100644
--- a/src/ELECTRODE/wire_dipole.cpp
+++ b/src/ELECTRODE/wire_dipole.cpp
@@ -32,7 +32,7 @@ using namespace MathConst;
    704, 101). x and y are non-periodic.
 -------------------------------------------------------------------------
 */
-WireDipole::WireDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){};
+WireDipole::WireDipole(LAMMPS *lmp) : BoundaryCorrection(lmp) {};
 
 void WireDipole::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
                               double *eatom)
@@ -142,10 +142,10 @@ void WireDipole::matrix_corr(bigint *imat, double **matrix)
   std::vector<int> displs = gather_displs(recvcounts);
   std::vector<double> xprd_all = std::vector<double>(ngroup);
   std::vector<double> yprd_all = std::vector<double>(ngroup);
-  MPI_Allgatherv(xprd_local.data(), ngrouplocal, MPI_DOUBLE, xprd_all.data(),
-                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
-  MPI_Allgatherv(yprd_local.data(), ngrouplocal, MPI_DOUBLE, yprd_all.data(),
-                 recvcounts.data(), displs.data(), MPI_DOUBLE, world);
+  MPI_Allgatherv(xprd_local.data(), ngrouplocal, MPI_DOUBLE, xprd_all.data(), recvcounts.data(),
+                 displs.data(), MPI_DOUBLE, world);
+  MPI_Allgatherv(yprd_local.data(), ngrouplocal, MPI_DOUBLE, yprd_all.data(), recvcounts.data(),
+                 displs.data(), MPI_DOUBLE, world);
 
   std::vector<bigint> jmat = gather_jmat(imat);
   const double prefac = MY_2PI / volume;

From 6ab0b2c249317e43a5efa87ac1759943e67fa77f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 21:58:47 -0400
Subject: [PATCH 209/336] use std::vector<>.data() to access underlying pointer

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

diff --git a/src/MC/fix_sgcmc.cpp b/src/MC/fix_sgcmc.cpp
index 77ead0479f..a2115bd5f6 100644
--- a/src/MC/fix_sgcmc.cpp
+++ b/src/MC/fix_sgcmc.cpp
@@ -274,7 +274,7 @@ void FixSemiGrandCanonicalMC::init()
 
   // MPI sum to get global concentrations.
   speciesCounts.resize(atom->ntypes+1);
-  MPI_Allreduce(&localSpeciesCounts.front(), &speciesCounts.front(), localSpeciesCounts.size(),
+  MPI_Allreduce(localSpeciesCounts.data(), speciesCounts.data(), localSpeciesCounts.size(),
                 MPI_INT, MPI_SUM, world);
 }
 
@@ -411,7 +411,7 @@ void FixSemiGrandCanonicalMC::doMC()
         // semi-grandcanonical method.
 
         // MPI sum of total change in number of particles.
-        MPI_Allreduce(&deltaN.front(), &deltaNGlobal.front(), deltaN.size(), MPI_INT, MPI_SUM, world);
+        MPI_Allreduce(deltaN.data(), deltaNGlobal.data(), deltaN.size(), MPI_INT, MPI_SUM, world);
 
         // Perform outer MC acceptance test.
         // This is done in sync by all processors.
@@ -476,7 +476,7 @@ void FixSemiGrandCanonicalMC::doMC()
       if (mask[i] & groupbit)
         localSpeciesCounts[*type]++;
     }
-    MPI_Allreduce(&localSpeciesCounts.front(), &speciesCounts.front(), localSpeciesCounts.size(), MPI_INT, MPI_SUM, world);
+    MPI_Allreduce(localSpeciesCounts.data(), speciesCounts.data(), localSpeciesCounts.size(), MPI_INT, MPI_SUM, world);
   }
 }
 

From 719a64d9dd8d67fc9d5c286761cc844fa87bc7b5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 22:25:07 -0400
Subject: [PATCH 210/336] apply clang-format

---
 src/bond_hybrid.cpp           |  9 +++---
 src/compute_msd_chunk.cpp     |  3 +-
 src/compute_reduce_region.cpp |  4 +--
 src/create_atoms.cpp          | 61 ++++++++++++++++++++++-------------
 src/create_box.cpp            | 56 +++++++++++++++++++-------------
 src/delete_atoms.cpp          |  6 ++--
 src/dihedral_write.cpp        |  3 +-
 src/fix_property_atom.cpp     | 10 +++---
 src/region_plane.cpp          |  5 ++-
 9 files changed, 93 insertions(+), 64 deletions(-)

diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp
index bd5badb54c..d39af40904 100644
--- a/src/bond_hybrid.cpp
+++ b/src/bond_hybrid.cpp
@@ -96,8 +96,7 @@ void BondHybrid::compute(int eflag, int vflag)
       bondlist[m][n][0] = bondlist_orig[i][0];
       bondlist[m][n][1] = bondlist_orig[i][1];
       bondlist[m][n][2] = bondlist_orig[i][2];
-      if (partial_flag)
-        orig_map[m][n] = i;
+      if (partial_flag) orig_map[m][n] = i;
       nbondlist[m]++;
     }
   }
@@ -381,8 +380,10 @@ void BondHybrid::init_style()
   // bond style quartic will set broken bonds to bond type 0, so we need
   // to create an entry for it in the bond type to sub-style map
 
-  if (has_quartic >= 0) map[0] = has_quartic;
-  else map[0] = -1;
+  if (has_quartic >= 0)
+    map[0] = has_quartic;
+  else
+    map[0] = -1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 59aff980f1..d738b835fa 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -124,7 +124,8 @@ void ComputeMSDChunk::compute_array()
   // first time call, allocate per-chunk arrays
   // thereafter, require nchunk remain the same
 
-  if (firstflag) msdnchunk = nchunk;
+  if (firstflag)
+    msdnchunk = nchunk;
   else if (msdnchunk != nchunk)
     error->all(FLERR, "Compute msd/chunk nchunk is not static");
 
diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp
index bd850e902c..6347bfe4c9 100644
--- a/src/compute_reduce_region.cpp
+++ b/src/compute_reduce_region.cpp
@@ -34,7 +34,7 @@ ComputeReduceRegion::ComputeReduceRegion(LAMMPS *lmp, int narg, char **arg) :
     ComputeReduce(lmp, narg, arg)
 {
   if (input_mode == LOCAL)
-    error->all(FLERR,"Compute reduce/region cannot use local data as input");
+    error->all(FLERR, "Compute reduce/region cannot use local data as input");
 }
 
 /* ----------------------------------------------------------------------
@@ -150,7 +150,7 @@ double ComputeReduceRegion::compute_one(int m, int flag)
         one = fix_array[flag][aidxm1];
     }
 
-  // evaluate atom-style variable
+    // evaluate atom-style variable
 
   } else if (val.which == ArgInfo::VARIABLE) {
     if (atom->nmax > maxatom) {
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index d6c402f721..ade6bdc3c1 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -114,7 +114,7 @@ void CreateAtoms::command(int narg, char **arg)
     xone[1] = utils::numeric(FLERR, arg[3], false, lmp);
     xone[2] = utils::numeric(FLERR, arg[4], false, lmp);
     if (domain->dimension == 2 && xone[2] != 0.0)
-      error->all(FLERR,"Create_atoms single for 2d simulation requires z coord = 0.0");
+      error->all(FLERR, "Create_atoms single for 2d simulation requires z coord = 0.0");
     iarg = 5;
   } else if (strcmp(arg[1], "random") == 0) {
     style = RANDOM;
@@ -184,7 +184,8 @@ void CreateAtoms::command(int narg, char **arg)
       if (imol == -1)
         error->all(FLERR, "Molecule template ID {} for create_atoms does not exist", arg[iarg + 1]);
       if ((atom->molecules[imol]->nset > 1) && (comm->me == 0))
-        error->warning(FLERR, "Molecule template for create_atoms has multiple molecule sets. "
+        error->warning(FLERR,
+                       "Molecule template for create_atoms has multiple molecule sets. "
                        "Only the first set will be used.");
       mode = MOLECULE;
       onemol = atom->molecules[imol];
@@ -371,9 +372,9 @@ void CreateAtoms::command(int narg, char **arg)
 
   if (scaleflag) {
     if (style == SINGLE) {
-    xone[0] *= domain->lattice->xlattice;
-    xone[1] *= domain->lattice->ylattice;
-    xone[2] *= domain->lattice->zlattice;
+      xone[0] *= domain->lattice->xlattice;
+      xone[1] *= domain->lattice->ylattice;
+      xone[2] *= domain->lattice->zlattice;
     } else if (style == RANDOM) {
       if (overlapflag) overlap *= domain->lattice->xlattice;
     } else if (style == MESH) {
@@ -835,7 +836,7 @@ void CreateAtoms::add_random()
           }
         } else {
           if (comm->me == 0) get_xmol(xone);
-          MPI_Bcast(&xmol[0][0], onemol->natoms*3, MPI_DOUBLE, 0, world);
+          MPI_Bcast(&xmol[0][0], onemol->natoms * 3, MPI_DOUBLE, 0, world);
 
           for (int i = 0; i < nlocal; i++) {
             for (int j = 0; j < onemol->natoms; j++) {
@@ -1207,9 +1208,10 @@ void CreateAtoms::add_lattice()
   // verify lattice was defined with triclinic/general option
 
   if (!domain->triclinic_general && domain->lattice->is_general_triclinic())
-    error->all(FLERR,"Create_atoms for non general triclinic box cannot use triclinic/general lattice");
+    error->all(FLERR,
+               "Create_atoms for non general triclinic box cannot use triclinic/general lattice");
   if (domain->triclinic_general && !domain->lattice->is_general_triclinic())
-    error->all(FLERR,"Create_atoms for general triclinic box requires triclinic/general lattice");
+    error->all(FLERR, "Create_atoms for general triclinic box requires triclinic/general lattice");
 
   // convert 8 corners of my subdomain from box coords to lattice coords
   // for orthogonal, use corner pts of my subbox
@@ -1266,38 +1268,54 @@ void CreateAtoms::add_lattice()
     domain->lattice->bbox(1, bboxlo[0], bboxhi[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
     domain->lattice->bbox(1, bboxhi[0], bboxhi[1], bboxhi[2], xmin, ymin, zmin, xmax, ymax, zmax);
 
-  // for general triclinic, convert 8 corner points of bbox to general triclinic coords
-  // new set of 8 points is no longer an orthogonal bounding box
-  // instead invoke lattice->bbox() on each of 8 points
+    // for general triclinic, convert 8 corner points of bbox to general triclinic coords
+    // new set of 8 points is no longer an orthogonal bounding box
+    // instead invoke lattice->bbox() on each of 8 points
 
   } else if (domain->triclinic_general) {
     double point[3];
 
-    point[0] = bboxlo[0]; point[1] = bboxlo[1]; point[2] = bboxlo[2];
+    point[0] = bboxlo[0];
+    point[1] = bboxlo[1];
+    point[2] = bboxlo[2];
     domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
-    point[0] = bboxhi[0]; point[1] = bboxlo[1]; point[2] = bboxlo[2];
+    point[0] = bboxhi[0];
+    point[1] = bboxlo[1];
+    point[2] = bboxlo[2];
     domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
 
-    point[0] = bboxlo[0]; point[1] = bboxhi[1]; point[2] = bboxlo[2];
+    point[0] = bboxlo[0];
+    point[1] = bboxhi[1];
+    point[2] = bboxlo[2];
     domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
-    point[0] = bboxhi[0]; point[1] = bboxhi[1]; point[2] = bboxlo[2];
+    point[0] = bboxhi[0];
+    point[1] = bboxhi[1];
+    point[2] = bboxlo[2];
     domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
 
-    point[0] = bboxlo[0]; point[1] = bboxlo[1]; point[2] = bboxhi[2];
+    point[0] = bboxlo[0];
+    point[1] = bboxlo[1];
+    point[2] = bboxhi[2];
     domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
-    point[0] = bboxhi[0]; point[1] = bboxlo[1]; point[2] = bboxhi[2];
+    point[0] = bboxhi[0];
+    point[1] = bboxlo[1];
+    point[2] = bboxhi[2];
     domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
 
-    point[0] = bboxlo[0]; point[1] = bboxhi[1]; point[2] = bboxhi[2];
+    point[0] = bboxlo[0];
+    point[1] = bboxhi[1];
+    point[2] = bboxhi[2];
     domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
-    point[0] = bboxhi[0]; point[1] = bboxhi[1]; point[2] = bboxhi[2];
+    point[0] = bboxhi[0];
+    point[1] = bboxhi[1];
+    point[2] = bboxhi[2];
     domain->restricted_to_general_coords(point);
     domain->lattice->bbox(1, point[0], point[1], point[2], xmin, ymin, zmin, xmax, ymax, zmax);
   }
@@ -1419,7 +1437,7 @@ void CreateAtoms::loop_lattice(int action)
             domain->general_to_restricted_coords(x);
             if (dimension == 2) {
               if (fabs(x[2]) > EPS_ZCOORD)
-                error->all(FLERR,"Create_atoms atom z coord is non-zero for 2d simulation");
+                error->all(FLERR, "Create_atoms atom z coord is non-zero for 2d simulation");
               x[2] = 0.0;
             }
           }
@@ -1510,8 +1528,7 @@ void CreateAtoms::get_xmol(double *center)
   for (int m = 0; m < natoms; m++) {
     MathExtra::matvec(rotmat, onemol->dx[m], xnew);
     MathExtra::add3(xnew, center, xnew);
-    for (int i = 0; i < 3; i++)
-      xmol[m][i] = xnew[i];
+    for (int i = 0; i < 3; i++) xmol[m][i] = xnew[i];
   }
 }
 
diff --git a/src/create_box.cpp b/src/create_box.cpp
index 8a74ffd7bd..93e699e06b 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -49,11 +49,13 @@ void CreateBox::command(int narg, char **arg)
   Region *region = nullptr;
   int triclinic_general = 0;
 
-  if (strcmp(arg[1],"NULL") == 0) triclinic_general = 1;
+  if (strcmp(arg[1], "NULL") == 0)
+    triclinic_general = 1;
   else {
     region = domain->get_region_by_id(arg[1]);
     if (!region) error->all(FLERR, "Create_box region {} does not exist", arg[1]);
-    if (region->bboxflag == 0) error->all(FLERR, "Create_box region does not support a bounding box");
+    if (region->bboxflag == 0)
+      error->all(FLERR, "Create_box region does not support a bounding box");
     region->init();
   }
 
@@ -77,9 +79,9 @@ void CreateBox::command(int narg, char **arg)
       domain->boxlo[2] = region->extent_zlo;
       domain->boxhi[2] = region->extent_zhi;
 
-    // region is prism
-    // seutp restricted triclinic box
-    // set simulation domain from prism params
+      // region is prism
+      // seutp restricted triclinic box
+      // set simulation domain from prism params
 
     } else {
       domain->triclinic = 1;
@@ -97,17 +99,17 @@ void CreateBox::command(int narg, char **arg)
 
     if (domain->dimension == 2) {
       if (domain->boxlo[2] >= 0.0 || domain->boxhi[2] <= 0.0)
-        error->all(FLERR,"Create_box region zlo/zhi for 2d simulation must straddle 0.0");
+        error->all(FLERR, "Create_box region zlo/zhi for 2d simulation must straddle 0.0");
     }
 
-  // setup general triclinic box (with no region)
-  // read next box extent arguments to create ABC edge vectors + origin
-  // define_general_triclinic() converts
-  //   ABC edge vectors + origin to restricted triclinic
+    // setup general triclinic box (with no region)
+    // read next box extent arguments to create ABC edge vectors + origin
+    // define_general_triclinic() converts
+    //   ABC edge vectors + origin to restricted triclinic
 
   } else if (triclinic_general) {
     if (!domain->lattice->is_general_triclinic())
-      error->all(FLERR,"Create_box for general triclinic requires triclnic/general lattice");
+      error->all(FLERR, "Create_box for general triclinic requires triclnic/general lattice");
 
     if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "create_box general triclinic", error);
 
@@ -121,42 +123,50 @@ void CreateBox::command(int narg, char **arg)
 
     if (domain->dimension == 2)
       if (clo != -0.5 || chi != 0.5)
-        error->all(FLERR,"Create_box for general triclinic requires clo = -0.5 and chi = 0.5");
+        error->all(FLERR, "Create_box for general triclinic requires clo = -0.5 and chi = 0.5");
 
     // use lattice2box() to generate origin and ABC vectors
     // origin = abc lo
     // ABC vectors = hi in one dim - origin
 
-    double avec[3],bvec[3],cvec[3],origin[3];
-    double px,py,pz;
+    double avec[3], bvec[3], cvec[3], origin[3];
+    double px, py, pz;
 
-    px = alo; py = blo; pz = clo;
-    domain->lattice->lattice2box(px,py,pz);
+    px = alo;
+    py = blo;
+    pz = clo;
+    domain->lattice->lattice2box(px, py, pz);
     origin[0] = px;
     origin[1] = py;
     origin[2] = pz;
 
-    px = ahi; py = blo; pz = clo;
-    domain->lattice->lattice2box(px,py,pz);
+    px = ahi;
+    py = blo;
+    pz = clo;
+    domain->lattice->lattice2box(px, py, pz);
     avec[0] = px - origin[0];
     avec[1] = py - origin[1];
     avec[2] = pz - origin[2];
 
-    px = alo; py = bhi; pz = clo;
-    domain->lattice->lattice2box(px,py,pz);
+    px = alo;
+    py = bhi;
+    pz = clo;
+    domain->lattice->lattice2box(px, py, pz);
     bvec[0] = px - origin[0];
     bvec[1] = py - origin[1];
     bvec[2] = pz - origin[2];
 
-    px = alo; py = blo; pz = chi;
-    domain->lattice->lattice2box(px,py,pz);
+    px = alo;
+    py = blo;
+    pz = chi;
+    domain->lattice->lattice2box(px, py, pz);
     cvec[0] = px - origin[0];
     cvec[1] = py - origin[1];
     cvec[2] = pz - origin[2];
 
     // define general triclinic box within Domain class
 
-    domain->define_general_triclinic(avec,bvec,cvec,origin);
+    domain->define_general_triclinic(avec, bvec, cvec, origin);
   }
 
   // if molecular, zero out topology info
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 6f887a33e6..35f608461b 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -777,9 +777,9 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr)
           bond_type[i][m] = bond_type[i][n - 1];
           bond_atom[i][m] = bond_atom[i][n - 1];
           if (n_histories > 0)
-            for (auto &ihistory: histories) {
-              dynamic_cast<FixBondHistory *>(ihistory)->shift_history(i,m,n-1);
-              dynamic_cast<FixBondHistory *>(ihistory)->delete_history(i,n-1);
+            for (auto &ihistory : histories) {
+              dynamic_cast<FixBondHistory *>(ihistory)->shift_history(i, m, n - 1);
+              dynamic_cast<FixBondHistory *>(ihistory)->delete_history(i, n - 1);
             }
           n--;
         } else
diff --git a/src/dihedral_write.cpp b/src/dihedral_write.cpp
index 1d0f908e2c..51041c46fc 100644
--- a/src/dihedral_write.cpp
+++ b/src/dihedral_write.cpp
@@ -149,8 +149,7 @@ void DihedralWrite::command(int narg, char **arg)
     FILE *coeffs;
     char line[MAXLINE] = {'\0'};
     coeffs = fopen(coeffs_file.c_str(), "r");
-    if (!coeffs)
-      error->one(FLERR, "Unable to open temporary file {}: {}", utils::getsyserror());
+    if (!coeffs) error->one(FLERR, "Unable to open temporary file {}: {}", utils::getsyserror());
     for (int i = 0; i < atom->ndihedraltypes; ++i) {
       utils::sfgets(FLERR, line, MAXLINE, coeffs, coeffs_file.c_str(), error);
       writer->input->one(fmt::format("dihedral_coeff {}", line));
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 2cbdb44ab0..f88d6551b4 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -182,7 +182,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   // optional args
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg], "ghost") == 0) { // skip here, since handled earlier
+    if (strcmp(arg[iarg], "ghost") == 0) {    // skip here, since handled earlier
       iarg += 2;
     } else if (strcmp(arg[iarg], "writedata") == 0) {
       if (iarg + 2 > narg) error->all(FLERR, "Illegal fix property/atom command");
@@ -200,9 +200,12 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
     int flag = 0;
     for (int i = 0; i < nvalue; i++)
       if (styles[i] == MOLECULE || styles[i] == CHARGE || styles[i] == RMASS ||
-      styles[i] == TEMPERATURE || styles[i] == HEATFLOW) flag = 1;
+          styles[i] == TEMPERATURE || styles[i] == HEATFLOW)
+        flag = 1;
     if (flag && comm->me == 0)
-      error->warning(FLERR, "Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost communication");
+      error->warning(FLERR,
+                     "Fix property/atom mol, charge, rmass, temperature, or heatflow w/out ghost "
+                     "communication");
   }
 
   // store current atom style
@@ -216,7 +219,6 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   if (border) atom->add_callback(Atom::BORDER);
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void FixPropertyAtom::post_constructor()
diff --git a/src/region_plane.cpp b/src/region_plane.cpp
index 6dc162eead..11d96b8266 100644
--- a/src/region_plane.cpp
+++ b/src/region_plane.cpp
@@ -24,8 +24,8 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg),
-    xstr(nullptr), ystr(nullptr), zstr(nullptr)
+RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) :
+    Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr)
 {
   xvar = yvar = zvar = 0.0;
 
@@ -203,4 +203,3 @@ void RegPlane::variable_check()
       error->all(FLERR, "Variable {} for region plane is invalid style", zstr);
   }
 }
-

From 7da8748e90d2b7466a1676517756b81d297017b7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2024 22:49:13 -0400
Subject: [PATCH 211/336] add region command to list of exceptions needing the
 accelerator include

---
 doc/utils/check-styles.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py
index 8a5dae538f..89c8920760 100644
--- a/doc/utils/check-styles.py
+++ b/doc/utils/check-styles.py
@@ -81,6 +81,7 @@ def require_accel_include(path):
     # handle exceptions
     if path == "src/min_style.rst" : needs = True
     if path == "src/atom_style.rst" : needs = True
+    if path == "src/region.rst" : needs = True
     # check file
     with open(path, 'r') as reader:
         for line in reader:

From 25dfb03386b0577ad98a1419e8db6a13a46f0d72 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 6 Oct 2024 00:25:53 -0400
Subject: [PATCH 212/336] apply clang-format

---
 src/angle.h               |  6 +++---
 src/angle_write.h         |  2 +-
 src/bond.h                |  4 ++--
 src/comm_brick.h          |  2 +-
 src/comm_tiled.h          | 14 +++++++-------
 src/command.h             |  2 +-
 src/compute.h             |  2 +-
 src/compute_chunk.h       |  2 +-
 src/compute_dipole.h      |  2 +-
 src/compute_global_atom.h |  2 +-
 src/deprecated.h          |  2 +-
 src/dihedral.h            |  4 ++--
 src/dihedral_write.h      |  2 +-
 src/domain.h              | 15 +++++++--------
 src/dump_atom.h           |  6 +++---
 src/dump_custom.h         |  6 +++---
 src/dump_image.h          | 18 +++++++++---------
 src/fix_indent.h          |  8 ++++----
 src/imbalance.h           |  2 +-
 src/improper.h            | 12 ++++++------
 src/kspace.h              | 14 +++++++-------
 src/lammps.h              |  6 +++---
 src/region_plane.h        |  1 -
 src/set.h                 |  2 +-
 src/utils.h               |  3 ++-
 src/variable.h            |  4 ++--
 src/write_coeff.h         |  2 +-
 src/write_dump.h          |  2 +-
 28 files changed, 73 insertions(+), 74 deletions(-)

diff --git a/src/angle.h b/src/angle.h
index 759f1a1aa9..58ca188df5 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -52,12 +52,12 @@ class Angle : protected Pointers {
   virtual void compute(int, int) = 0;
   virtual void settings(int, char **);
   virtual void coeff(int, char **) = 0;
-  virtual void init_style(){};
+  virtual void init_style() {};
   virtual double equilibrium_angle(int) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
-  virtual void write_restart_settings(FILE *){};
-  virtual void read_restart_settings(FILE *){};
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double single(int, int, int, int) = 0;
   virtual void born_matrix(int /*atype*/, int /*at1*/, int /*at2*/, int /*at3*/, double &du,
diff --git a/src/angle_write.h b/src/angle_write.h
index 5c56cd8efc..7496aa31fc 100644
--- a/src/angle_write.h
+++ b/src/angle_write.h
@@ -26,7 +26,7 @@ namespace LAMMPS_NS {
 
 class AngleWrite : public Command {
  public:
-  AngleWrite(class LAMMPS *lmp) : Command(lmp){};
+  AngleWrite(class LAMMPS *lmp) : Command(lmp) {};
   void command(int, char **) override;
 };
 }    // namespace LAMMPS_NS
diff --git a/src/bond.h b/src/bond.h
index f52204662c..3b1740b2d4 100644
--- a/src/bond.h
+++ b/src/bond.h
@@ -61,8 +61,8 @@ class Bond : protected Pointers {
   virtual double equilibrium_distance(int) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
-  virtual void write_restart_settings(FILE *){};
-  virtual void read_restart_settings(FILE *){};
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double single(int, double, int, int, double &) = 0;
   virtual double memory_usage();
diff --git a/src/comm_brick.h b/src/comm_brick.h
index 518e290fa1..809b3856e4 100644
--- a/src/comm_brick.h
+++ b/src/comm_brick.h
@@ -44,7 +44,7 @@ class CommBrick : public Comm {
   void forward_comm(class Dump *) override;                 // forward comm from a Dump
   void reverse_comm(class Dump *) override;                 // reverse comm from a Dump
 
-  void forward_comm_array(int, double **) override;            // forward comm of array
+  void forward_comm_array(int, double **) override;    // forward comm of array
   void *extract(const char *, int &) override;
   double memory_usage() override;
 
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 857cddf033..e150c710fc 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -44,7 +44,7 @@ class CommTiled : public Comm {
   void forward_comm(class Dump *) override;                 // forward comm from a Dump
   void reverse_comm(class Dump *) override;                 // reverse comm from a Dump
 
-  void forward_comm_array(int, double **) override;            // forward comm of array
+  void forward_comm_array(int, double **) override;    // forward comm of array
 
   void coord2proc_setup() override;
   int coord2proc(double *, int &, int &, int &) override;
@@ -146,12 +146,12 @@ class CommTiled : public Comm {
   int point_drop_tiled_recurse(double *, int, int);
   int closer_subbox_edge(int, double *);
 
-  virtual void grow_send(int, int);               // reallocate send buffer
-  virtual void grow_recv(int, int flag = 0);      // free/allocate recv buffer
-  virtual void grow_list(int, int, int);          // reallocate sendlist for one swap/proc
-  void allocate_swap(int);                // allocate swap arrays
-  virtual void grow_swap_send(int, int, int);     // grow swap arrays for send and recv
-  void grow_swap_send_multi(int, int);    // grow multi swap arrays for send and recv
+  virtual void grow_send(int, int);              // reallocate send buffer
+  virtual void grow_recv(int, int flag = 0);     // free/allocate recv buffer
+  virtual void grow_list(int, int, int);         // reallocate sendlist for one swap/proc
+  void allocate_swap(int);                       // allocate swap arrays
+  virtual void grow_swap_send(int, int, int);    // grow swap arrays for send and recv
+  void grow_swap_send_multi(int, int);           // grow multi swap arrays for send and recv
   void grow_swap_recv(int, int);
   void deallocate_swap(int);    // deallocate swap arrays
 };
diff --git a/src/command.h b/src/command.h
index 1b5cea5ccb..23f315fc27 100644
--- a/src/command.h
+++ b/src/command.h
@@ -20,7 +20,7 @@ namespace LAMMPS_NS {
 
 class Command : protected Pointers {
  public:
-  Command(class LAMMPS *lmp) : Pointers(lmp){};
+  Command(class LAMMPS *lmp) : Pointers(lmp) {};
   virtual void command(int, char **) = 0;
 };
 
diff --git a/src/compute.h b/src/compute.h
index 50c69d8d01..0b077d7695 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -132,7 +132,7 @@ class Compute : protected Pointers {
   virtual int pack_reverse_comm(int, int, double *) { return 0; }
   virtual void unpack_reverse_comm(int, int *, double *) {}
 
-  virtual void reset_grid(){};
+  virtual void reset_grid() {};
 
   virtual int get_grid_by_name(const std::string &, int &) { return -1; };
   virtual void *get_grid_by_index(int) { return nullptr; };
diff --git a/src/compute_chunk.h b/src/compute_chunk.h
index 0c94f00bb0..a53cfa6746 100644
--- a/src/compute_chunk.h
+++ b/src/compute_chunk.h
@@ -43,7 +43,7 @@ class ComputeChunk : public Compute {
   int firstflag, massneed;
   ComputeChunkAtom *cchunk;
 
-  virtual void allocate(){};
+  virtual void allocate() {};
 };
 }    // namespace LAMMPS_NS
 #endif
diff --git a/src/compute_dipole.h b/src/compute_dipole.h
index c6ab891d6f..701c60ba06 100644
--- a/src/compute_dipole.h
+++ b/src/compute_dipole.h
@@ -28,7 +28,7 @@ class ComputeDipole : public Compute {
  public:
   ComputeDipole(class LAMMPS *, int, char **);
   ~ComputeDipole() override;
-  void init() override{};
+  void init() override {};
   void compute_vector() override;
   double compute_scalar() override;
 
diff --git a/src/compute_global_atom.h b/src/compute_global_atom.h
index 3a4808bddd..b8d49bf7a5 100644
--- a/src/compute_global_atom.h
+++ b/src/compute_global_atom.h
@@ -33,7 +33,7 @@ class ComputeGlobalAtom : public Compute {
   double memory_usage() override;
 
  protected:
-    struct value_t {
+  struct value_t {
     int which;
     int argindex;
     std::string id;
diff --git a/src/deprecated.h b/src/deprecated.h
index 085bf5d47d..acb22e9531 100644
--- a/src/deprecated.h
+++ b/src/deprecated.h
@@ -37,7 +37,7 @@ namespace LAMMPS_NS {
 
 class Deprecated : public Command {
  public:
-  Deprecated(class LAMMPS *lmp) : Command(lmp){};
+  Deprecated(class LAMMPS *lmp) : Command(lmp) {};
   void command(int, char **) override;
 };
 
diff --git a/src/dihedral.h b/src/dihedral.h
index 34210929cd..03a5690a49 100644
--- a/src/dihedral.h
+++ b/src/dihedral.h
@@ -52,8 +52,8 @@ class Dihedral : protected Pointers {
   virtual void coeff(int, char **) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
-  virtual void write_restart_settings(FILE *){};
-  virtual void read_restart_settings(FILE *){};
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double memory_usage();
   virtual void born_matrix(int /*dtype*/, int /*at1*/, int /*at2*/, int /*at3*/, int /*at4*/,
diff --git a/src/dihedral_write.h b/src/dihedral_write.h
index b17f8d19da..aa4d264fe8 100644
--- a/src/dihedral_write.h
+++ b/src/dihedral_write.h
@@ -26,7 +26,7 @@ namespace LAMMPS_NS {
 
 class DihedralWrite : public Command {
  public:
-  DihedralWrite(class LAMMPS *lmp) : Command(lmp){};
+  DihedralWrite(class LAMMPS *lmp) : Command(lmp) {};
   void command(int, char **) override;
 };
 }    // namespace LAMMPS_NS
diff --git a/src/domain.h b/src/domain.h
index 170156664f..9c745f05b8 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -39,8 +39,8 @@ class Domain : protected Pointers {
                          // 2 = shrink-wrap non-periodic
                          // 3 = shrink-wrap non-per w/ min
 
-  int triclinic;          // 0 = orthog box, 1 = triclinic (restricted or general)
-  int triclinic_general;  // 1 if general <-> restricted tri mapping is stored, 0 if not
+  int triclinic;            // 0 = orthog box, 1 = triclinic (restricted or general)
+  int triclinic_general;    // 1 if general <-> restricted tri mapping is stored, 0 if not
 
   // orthogonal box
 
@@ -91,9 +91,9 @@ class Domain : protected Pointers {
   // general triclinic box
   // boxlo = lower left corner
 
-  double avec[3], bvec[3], cvec[3];  // ABC edge vectors of general triclinic box
-  double rotate_g2r[3][3];           // rotation matrix from general --> restricted tri
-  double rotate_r2g[3][3];           // rotation matrix from restricted --> general tri
+  double avec[3], bvec[3], cvec[3];    // ABC edge vectors of general triclinic box
+  double rotate_g2r[3][3];             // rotation matrix from general --> restricted tri
+  double rotate_r2g[3][3];             // rotation matrix from restricted --> general tri
 
   // box flags
 
@@ -145,9 +145,8 @@ class Domain : protected Pointers {
   int ownatom(int, double *, imageint *, int);
 
   void define_general_triclinic(double *, double *, double *, double *);
-  void general_to_restricted_rotation(double *, double *, double *,
-                                      double [3][3],
-                                      double *, double *, double *);
+  void general_to_restricted_rotation(double *, double *, double *, double[3][3], double *,
+                                      double *, double *);
   void general_to_restricted_coords(double *);
   void restricted_to_general_coords(double *);
   void restricted_to_general_coords(double *, double *);
diff --git a/src/dump_atom.h b/src/dump_atom.h
index 0b0d3a4f05..45bf8ae7a5 100644
--- a/src/dump_atom.h
+++ b/src/dump_atom.h
@@ -33,9 +33,9 @@ class DumpAtom : public Dump {
   const int ENDIAN = 0x0001;
 
  protected:
-  int scale_flag;        // 1 if atom coords are scaled, 0 if no
-  int image_flag;        // 1 if append box count to atom coords, 0 if no
-  int triclinic_general; // 1 if output box & coords for general triclinic, 0 if no
+  int scale_flag;           // 1 if atom coords are scaled, 0 if no
+  int image_flag;           // 1 if append box count to atom coords, 0 if no
+  int triclinic_general;    // 1 if output box & coords for general triclinic, 0 if no
 
   std::string columns;    // column labels
 
diff --git a/src/dump_custom.h b/src/dump_custom.h
index 6b4ca88b0b..c48d3d3189 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -34,9 +34,9 @@ class DumpCustom : public Dump {
   const int ENDIAN = 0x0001;
 
  protected:
-  int nevery;        // dump frequency for output
-  char *idregion;    // region ID, nullptr if no region
-  int triclinic_general;  // 1 if output box & per-atom info for general triclinic
+  int nevery;               // dump frequency for output
+  char *idregion;           // region ID, nullptr if no region
+  int triclinic_general;    // 1 if output box & per-atom info for general triclinic
 
   int nthresh;                        // # of defined thresholds
   int nthreshlast;                    // # of defined thresholds with value = LAST
diff --git a/src/dump_image.h b/src/dump_image.h
index efac5e97d3..074397f9b8 100644
--- a/src/dump_image.h
+++ b/src/dump_image.h
@@ -79,17 +79,17 @@ class DumpImage : public DumpCustom {
   double *diamtype, *diamelement, *bdiamtype;          // per-type diameters
   double **colortype, **colorelement, **bcolortype;    // per-type colors
 
-  int gridflag;         // 0/1 for draw grid cells
+  int gridflag;    // 0/1 for draw grid cells
   class Grid2d *grid2d;
   class Grid3d *grid3d;
-  char *id_grid_compute,*id_grid_fix;
+  char *id_grid_compute, *id_grid_fix;
   class Compute *grid_compute;
   class Fix *grid_fix;
-  int grid_igrid,grid_idata,grid_index;
-  int nxgrid,nygrid,nzgrid;
-  int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in;
+  int grid_igrid, grid_idata, grid_index;
+  int nxgrid, nygrid, nzgrid;
+  int nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in;
   double *gbuf;
-  int ngrid,maxgrid;
+  int ngrid, maxgrid;
   double gcorners[8][3];
 
   class AtomVecLine *avec_line;    // ptrs to atom style (sub)classes
@@ -98,10 +98,10 @@ class DumpImage : public DumpCustom {
 
   class Fix *fixptr;    // ptr to Fix that provides image data
 
-  class Image *image;   // class that renders each image
+  class Image *image;    // class that renders each image
 
-  int *chooseghost;     // extended choose array for comm
-  double **bufcopy;     // buffer for communicating bond/atom info
+  int *chooseghost;    // extended choose array for comm
+  double **bufcopy;    // buffer for communicating bond/atom info
   int maxbufcopy;
 
   void init_style() override;
diff --git a/src/fix_indent.h b/src/fix_indent.h
index 37e1623df9..833f576b46 100644
--- a/src/fix_indent.h
+++ b/src/fix_indent.h
@@ -61,10 +61,10 @@ class FixIndent : public Fix {
   // methods for conical indenter
 
   bool PointInsideCone(int, double *, double, double, double, double, double *);
-  void DistanceExteriorPoint(int, double *, double, double, double, double,
-                             double &, double &, double &);
-  void DistanceInteriorPoint(int, double *, double, double, double, double,
-                             double &, double &, double &);
+  void DistanceExteriorPoint(int, double *, double, double, double, double, double &, double &,
+                             double &);
+  void DistanceInteriorPoint(int, double *, double, double, double, double, double &, double &,
+                             double &);
   void point_on_line_segment(double *, double *, double *, double *);
   double closest(double *, double *, double *, double);
 };
diff --git a/src/imbalance.h b/src/imbalance.h
index 5ef19a5cfd..090ecc48d9 100644
--- a/src/imbalance.h
+++ b/src/imbalance.h
@@ -26,7 +26,7 @@ class Imbalance : protected Pointers {
   // parse options. return number of arguments consumed (required)
   virtual int options(int, char **) = 0;
   // reinitialize internal data (needed for fix balance) (optional)
-  virtual void init(int){};
+  virtual void init(int) {};
   // compute and apply weight factors to local atom array (required)
   virtual void compute(double *) = 0;
   // print information about the state of this imbalance compute (required)
diff --git a/src/improper.h b/src/improper.h
index 400e950967..f65ba3bdbc 100644
--- a/src/improper.h
+++ b/src/improper.h
@@ -37,10 +37,10 @@ class Improper : protected Pointers {
                              // CENTROID_AVAIL = different and implemented
                              // CENTROID_NOTAVAIL = different, not yet implemented
 
-  int symmatoms[4];          // symmetry atom(s) of improper style
-                             // value of 0: interchangable atoms
-                             // value of 1: central atom
-                             // values >1: additional atoms of symmetry
+  int symmatoms[4];    // symmetry atom(s) of improper style
+                       // value of 0: interchangable atoms
+                       // value of 1: central atom
+                       // values >1: additional atoms of symmetry
 
   // KOKKOS host/device flag and data masks
 
@@ -57,8 +57,8 @@ class Improper : protected Pointers {
   virtual void coeff(int, char **) = 0;
   virtual void write_restart(FILE *) = 0;
   virtual void read_restart(FILE *) = 0;
-  virtual void write_restart_settings(FILE *){};
-  virtual void read_restart_settings(FILE *){};
+  virtual void write_restart_settings(FILE *) {};
+  virtual void read_restart_settings(FILE *) {};
   virtual void write_data(FILE *) {}
   virtual double memory_usage();
   virtual void born_matrix(int /*dtype*/, int /*at1*/, int /*at2*/, int /*at3*/, int /*at4*/,
diff --git a/src/kspace.h b/src/kspace.h
index cc7d979d43..769749a0dc 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -112,17 +112,17 @@ class KSpace : protected Pointers {
 
   // general child-class methods
 
-  virtual void settings(int, char **){};
+  virtual void settings(int, char **) {};
   virtual void init() = 0;
   virtual void setup() = 0;
-  virtual void reset_grid(){};
+  virtual void reset_grid() {};
   virtual void compute(int, int) = 0;
-  virtual void compute_group_group(int, int, int){};
+  virtual void compute_group_group(int, int, int) {};
 
-  virtual void pack_forward_grid(int, void *, int, int *){};
-  virtual void unpack_forward_grid(int, void *, int, int *){};
-  virtual void pack_reverse_grid(int, void *, int, int *){};
-  virtual void unpack_reverse_grid(int, void *, int, int *){};
+  virtual void pack_forward_grid(int, void *, int, int *) {};
+  virtual void unpack_forward_grid(int, void *, int, int *) {};
+  virtual void pack_reverse_grid(int, void *, int, int *) {};
+  virtual void unpack_reverse_grid(int, void *, int, int *) {};
 
   virtual int timing(int, double &, double &) { return 0; }
   virtual int timing_1d(int, double &) { return 0; }
diff --git a/src/lammps.h b/src/lammps.h
index 1fdcb2e614..989adb2849 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -66,7 +66,7 @@ class LAMMPS {
   int suffix_enable;         // 1 if suffixes are enabled, 0 if disabled
   int pair_only_flag;        // 1 if only force field pair styles are accelerated, 0 if all
   const char *non_pair_suffix() const;
-  char *exename;             // pointer to argv[0]
+  char *exename;    // pointer to argv[0]
 
   char ***packargs;    // arguments for cmdline package commands
   int num_package;     // number of cmdline package commands
@@ -103,9 +103,9 @@ class LAMMPS {
   void init_pkg_lists();
   void help();
   /// Default constructor. Declared private to prohibit its use
-  LAMMPS(){};
+  LAMMPS() {};
   /// Copy constructor. Declared private to prohibit its use
-  LAMMPS(const LAMMPS &){};
+  LAMMPS(const LAMMPS &) {};
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/region_plane.h b/src/region_plane.h
index 0e4ecda6d4..790564e176 100644
--- a/src/region_plane.h
+++ b/src/region_plane.h
@@ -44,7 +44,6 @@ class RegPlane : public Region {
   char *xstr, *ystr, *zstr;
 
   void variable_check();
-
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/set.h b/src/set.h
index b00dfb9854..e2be5d5c1e 100644
--- a/src/set.h
+++ b/src/set.h
@@ -26,7 +26,7 @@ namespace LAMMPS_NS {
 
 class Set : public Command {
  public:
-  Set(class LAMMPS *lmp) : Command(lmp){};
+  Set(class LAMMPS *lmp) : Command(lmp) {};
   void command(int, char **) override;
 
  private:
diff --git a/src/utils.h b/src/utils.h
index ebf1709505..87a8809c4c 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -409,7 +409,8 @@ This functions adds the following case to :cpp:func:`utils::bounds() <LAMMPS_NS:
    *
    *  This function has the same arguments as expand_type() but returns an integer value */
 
-  int expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp, bool verify = false);
+  int expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp,
+                      bool verify = false);
 
   /*! Check grid reference for valid Compute or Fix which produces per-grid data
    *
diff --git a/src/variable.h b/src/variable.h
index 6aeba848a8..c71d21ca63 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -144,8 +144,8 @@ class Variable : protected Pointers {
   int math_function(char *, char *, Tree **, Tree **, int &, double *, int &, int);
   int group_function(char *, char *, Tree **, Tree **, int &, double *, int &, int);
   Region *region_function(char *, int);
-  int special_function(const std::string &, char *, Tree **, Tree **, int &, double *, int &,
-                       int, char *, int &, char *&);
+  int special_function(const std::string &, char *, Tree **, Tree **, int &, double *, int &, int,
+                       char *, int &, char *&);
   int feature_function(char *, char *, Tree **, Tree **, int &, double *, int &, int);
   void peratom2global(int, char *, double *, int, tagint, Tree **, Tree **, int &, double *, int &);
   void custom2global(int *, double *, int, tagint, Tree **, Tree **, int &, double *, int &);
diff --git a/src/write_coeff.h b/src/write_coeff.h
index 5c1414c8ed..2b8602c6f1 100644
--- a/src/write_coeff.h
+++ b/src/write_coeff.h
@@ -26,7 +26,7 @@ namespace LAMMPS_NS {
 
 class WriteCoeff : public Command {
  public:
-  WriteCoeff(class LAMMPS *lmp) : Command(lmp){};
+  WriteCoeff(class LAMMPS *lmp) : Command(lmp) {};
   void command(int, char **) override;
 };
 
diff --git a/src/write_dump.h b/src/write_dump.h
index a52da0d6ec..355ab5d9b7 100644
--- a/src/write_dump.h
+++ b/src/write_dump.h
@@ -26,7 +26,7 @@ namespace LAMMPS_NS {
 
 class WriteDump : public Command {
  public:
-  WriteDump(class LAMMPS *lmp) : Command(lmp){};
+  WriteDump(class LAMMPS *lmp) : Command(lmp) {};
   void command(int, char **) override;
 };
 

From e4c0457617735cd1d73dca39e03a8b759b11c422 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 6 Oct 2024 06:55:38 -0400
Subject: [PATCH 213/336] remove dead code

---
 src/EXTRA-PAIR/pair_coul_ctip.cpp | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_coul_ctip.cpp b/src/EXTRA-PAIR/pair_coul_ctip.cpp
index b22fbce0f3..be07d07e35 100644
--- a/src/EXTRA-PAIR/pair_coul_ctip.cpp
+++ b/src/EXTRA-PAIR/pair_coul_ctip.cpp
@@ -205,8 +205,6 @@ double PairCoulCTIP::self(Param *param, double qi)
   } else {
     return qi * ((s1 - 2 * s4 * s5) + qi * (0.50 * s2 + s5)) + s4 * s4 * s5;
   }
-
-  return 0.0;
 }
 
 /* ----------------------------------------------------------------------

From a0990abb73589f3bc18118cdb11368e9619597ed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 6 Oct 2024 07:01:35 -0400
Subject: [PATCH 214/336] nout does not have to be a class member

---
 src/QEQ/fix_qeq_ctip.cpp | 2 +-
 src/QEQ/fix_qeq_ctip.h   | 1 -
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index a541c990ee..77285f1bc7 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -201,7 +201,7 @@ void FixQEqCTIP::extract_ctip()
 void FixQEqCTIP::pre_force(int /*vflag*/)
 {
 
-  int i,n;
+  int i, n, nout;
 
   if (update->ntimestep % nevery) return;
 
diff --git a/src/QEQ/fix_qeq_ctip.h b/src/QEQ/fix_qeq_ctip.h
index 2c2e201123..0d3ffce964 100644
--- a/src/QEQ/fix_qeq_ctip.h
+++ b/src/QEQ/fix_qeq_ctip.h
@@ -44,7 +44,6 @@ class FixQEqCTIP : public FixQEq {
 
   double cdamp;
   int maxrepeat;
-  int nout;
 };
 }    // namespace LAMMPS_NS
 #endif

From 8c76600d47b81f62fe3b4d1edd1cff0798e0a96c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 6 Oct 2024 15:06:05 -0400
Subject: [PATCH 215/336] anticipate change to C++ standard

---
 examples/plugins/CMakeLists.txt | 24 ++++++++++++++++++++++--
 1 file changed, 22 insertions(+), 2 deletions(-)

diff --git a/examples/plugins/CMakeLists.txt b/examples/plugins/CMakeLists.txt
index 8771b29121..60cbd01d73 100644
--- a/examples/plugins/CMakeLists.txt
+++ b/examples/plugins/CMakeLists.txt
@@ -42,8 +42,28 @@ else()
   endif()
 endif()
 
-# C++11 is required
-set(CMAKE_CXX_STANDARD 11)
+# we *require* C++11 without extensions but prefer C++17.
+# Kokkos requires at least C++17 (currently)
+if(NOT CMAKE_CXX_STANDARD)
+  if(cxx_std_17 IN_LIST CMAKE_CXX_COMPILE_FEATURES)
+    set(CMAKE_CXX_STANDARD 17)
+  else()
+    set(CMAKE_CXX_STANDARD 11)
+  endif()
+endif()
+if(CMAKE_CXX_STANDARD LESS 11)
+  message(FATAL_ERROR "C++ standard must be set to at least 11")
+endif()
+if(CMAKE_CXX_STANDARD LESS 17)
+  message(WARNING "Selecting C++17 standard is preferred over C++${CMAKE_CXX_STANDARD}")
+endif()
+if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 17))
+  set(CMAKE_CXX_STANDARD 17)
+endif()
+# turn off C++17 check in lmptype.h
+if(LAMMPS_CXX11)
+  add_compile_definitions(LAMMPS_CXX11)
+endif()
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
 # Need -restrict with Intel compilers

From 8a176ac488e00f7e1bdd718443243999dd8b4068 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 6 Oct 2024 15:09:06 -0400
Subject: [PATCH 216/336] use MKL for FFTs and on Intel GPU

---
 cmake/presets/kokkos-sycl-intel.cmake | 15 +++++++++++++--
 1 file changed, 13 insertions(+), 2 deletions(-)

diff --git a/cmake/presets/kokkos-sycl-intel.cmake b/cmake/presets/kokkos-sycl-intel.cmake
index 3fc75e4b2d..eba386564d 100644
--- a/cmake/presets/kokkos-sycl-intel.cmake
+++ b/cmake/presets/kokkos-sycl-intel.cmake
@@ -6,13 +6,24 @@ set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE)
 set(Kokkos_ENABLE_CUDA   OFF CACHE BOOL "" FORCE)
 set(Kokkos_ENABLE_SYCL   ON CACHE BOOL "" FORCE)
 
+set(FFT "MKL" CACHE STRING "" FORCE)
+set(FFT_KOKKOS "MKL_GPU" CACHE STRING "" FORCE)
+
+unset(USE_INTERNAL_LINALG)
+unset(USE_INTERNAL_LINALG CACHE)
+set(BLAS_VENDOR "Intel10_64_dyn")
+
 # hide deprecation warnings temporarily for stable release
 set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE)
 
 set(CMAKE_CXX_COMPILER icpx CACHE STRING "" FORCE)
+set(CMAKE_C_COMPILER icx CACHE STRING "" FORCE)
+set(CMAKE_Fortran_COMPILER "" CACHE STRING "" FORCE)
 set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
 set(CMAKE_CXX_STANDARD 17 CACHE STRING "" FORCE)
 # Silence everything
 set(CMAKE_CXX_FLAGS "-w" CACHE STRING "" FORCE)
-set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code -fsycl-max-parallel-link-jobs=32 -fsycl-targets=spir64_gen -Xsycl-target-backend \"-device 12.60.7\" " CACHE STRING "" FORCE)
-set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel -fsycl-targets=spir64_gen" CACHE STRING "" FORCE)
+#set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code -fsycl-targets=spir64_gen " CACHE STRING "" FORCE)
+#set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel -fsycl-targets=spir64_gen" CACHE STRING "" FORCE)
+set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code " CACHE STRING "" FORCE)
+set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel " CACHE STRING "" FORCE)

From c44831ff90b54beff998f4e355d919ccbc512464 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 7 Oct 2024 10:40:58 -0600
Subject: [PATCH 217/336] Fix bug when Kokkos atom map is build on host using
 hash

---
 src/KOKKOS/atom_map_kokkos.cpp | 20 ++++++--------------
 1 file changed, 6 insertions(+), 14 deletions(-)

diff --git a/src/KOKKOS/atom_map_kokkos.cpp b/src/KOKKOS/atom_map_kokkos.cpp
index 2c4c58ee19..7913efab2e 100644
--- a/src/KOKKOS/atom_map_kokkos.cpp
+++ b/src/KOKKOS/atom_map_kokkos.cpp
@@ -352,26 +352,17 @@ void AtomKokkos::map_set_host()
 
     // use "view" template method to avoid unnecessary deep_copy
 
-    auto h_map_hash = k_map_hash.view<LMPHostType>();
+    auto& h_map_hash = k_map_hash.h_view; // must be an alias
     h_map_hash.clear();
 
-    for (int i = nall - 1; i >= 0; i--) {
+    for (int i = 0; i < nall; i++) {
 
       // search for key
       // if don't find it, done
 
-      previous = -1;
       global = tag[i];
-      ibucket = global % map_nbucket;
-      index = map_bucket[ibucket];
-      while (index > -1) {
-        if (map_hash[index].global == global) break;
-        previous = index;
-        index = map_hash[index].next;
-      }
-      if (index == -1) continue;
-
-      int local = map_hash[index].local;
+      int local = Atom::map_find_hash(global);
+      if (local == -1) continue;
 
       auto insert_result = h_map_hash.insert(global, local);
       if (insert_result.failed()) error->one(FLERR, "Kokkos::UnorderedMap insertion failed");
@@ -399,7 +390,7 @@ void AtomKokkos::map_one(tagint global, int local)
     k_map_array.h_view[global] = local;
   } else {
     k_map_hash.sync_host();
-    auto& h_map_hash = k_map_hash.h_view;
+    auto& h_map_hash = k_map_hash.h_view; // must be an alias
 
     auto insert_result = h_map_hash.insert(global, local);
     if (insert_result.existing())
@@ -423,6 +414,7 @@ int AtomKokkos::map_find_hash(tagint global)
   auto index = h_map_hash.find(global);
   if (h_map_hash.valid_at(index))
     local = h_map_hash.value_at(index);
+
   return local;
 }
 

From 9aaab458e864365d8879b853215ce544b151c13c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 7 Oct 2024 10:54:28 -0600
Subject: [PATCH 218/336] Change another shallow copy to alias

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

diff --git a/src/KOKKOS/atom_map_kokkos.cpp b/src/KOKKOS/atom_map_kokkos.cpp
index 7913efab2e..63df1dd9a9 100644
--- a/src/KOKKOS/atom_map_kokkos.cpp
+++ b/src/KOKKOS/atom_map_kokkos.cpp
@@ -212,7 +212,7 @@ void AtomKokkos::map_set_device()
   Kokkos::sort(LMPDeviceType(),l_sorted,MyComp{});
 
   auto d_map_array = k_map_array.d_view;
-  auto d_map_hash = k_map_hash.d_view;
+  auto& d_map_hash = k_map_hash.d_view;
   if (!map_style_array)
     d_map_hash.clear();
 

From 84c1492ce696cb53b07ff6d33d561dcf8ac3a3d0 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 7 Oct 2024 12:01:59 -0500
Subject: [PATCH 219/336] fix issues with invalid subfolders, with total
 walltime reference that may be zero, with the output of progress.yaml for
 easy parsing to dictionaries, modify config_kokkos.yaml for testing with the
 OpenMP backend

---
 tools/regression-tests/config_kokkos.yaml |  5 +--
 tools/regression-tests/run_tests.py       | 39 +++++++++++++++--------
 2 files changed, 28 insertions(+), 16 deletions(-)

diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index 8c94e04071..dba203605d 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -1,7 +1,7 @@
 ---
   lmp_binary: ""
-  nprocs: "4"
-  args: "-cite none -k on g 1 -sf kk -pk kokkos newton on neigh half"
+  nprocs: "2"
+  args: "-cite none -k on t 2 -sf kk -pk kokkos newton on neigh half"
   mpiexec: "mpirun"
   mpiexec_numproc_flag: "-np"
   tolerance:
@@ -29,5 +29,6 @@
         abs: 1e-2
         rel: 1e-4
 
+  timeout: 180
   nugget: 1.0
   epsilon: 1e-16
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 32b89bd27c..dae6b2f22f 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -187,7 +187,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
                 msg = "   + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}"
                 print(msg)
                 logger.info(msg)
-                progress.write(f"{input}: {{ folder: {input_folder}, status: \"skipped\", walltime: {walltime} }}\n")
+                progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': 'skipped', 'walltime': '{walltime}' }} }}\n")
                 progress.close()
                 num_skipped = num_skipped + 1
                 test_id = test_id + 1
@@ -205,7 +205,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
                 msg = "   + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}"
                 print(msg)
                 logger.info(msg)
-                progress.write(f"{input}: {{ folder: {input_folder}, status: \"skipped\", walltime: {walltime} }}\n")
+                progress.write(f"{{ '{input}': {{ 'folder': {input_folder}, 'status': 'skipped', 'walltime': '{walltime}' }} }}\n")
                 progress.close()
                 num_skipped = num_skipped + 1
                 test_id = test_id + 1
@@ -352,7 +352,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             results.append(result)
             print(f"{result.status}")
 
-            msg = f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n"
+            msg = f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}' }} }}\n"
             progress.write(msg)
             progress.close()
             failure.write(msg)
@@ -369,7 +369,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             logger.info(f"    {output}")
             logger.info(f"    Error:\n{error}")
 
-            msg = f"{input}: {{ folder: {input_folder}, status: \"failed, no log file generated\", walltime: {walltime} }}\n"
+            msg = f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': 'failed, no log file generated', 'walltime': '{walltime}' }} }}\n"
             progress.write(msg)
             progress.close()
             failure.write(msg)
@@ -399,7 +399,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             result.status = msg
             results.append(result)
 
-            msg = f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime} }}\n"
+            msg = f"{{ '{input}': {{ 'folder': '{input_folder}', status: \"{msg}\", 'walltime': '{walltime}' }} }}\n"
             progress.write(msg)
             progress.close()
             failure.write(msg)
@@ -418,7 +418,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             logger.info(f"\n    Output:\n{output}")
             logger.info(f"\n    Error:\n{error}")
 
-            msg = f"{input}: {{ folder: {input_folder}, status: \"failed, no Total wall time in the output, {error}\", walltime: {walltime} }}\n"
+            msg = f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': 'failed, no Total wall time in the output, {error}', 'walltime': '{walltime}' }} }}\n"
             progress.write(msg)
             progress.close()
             failure.write(msg)
@@ -449,7 +449,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             logger.info(f"\n    Output:\n{output}")
             logger.info(f"\n    Error:\n{error}")
 
-            msg = f"{input}: {{ folder: {input_folder}, status: \"completed, but no Step nor Loop in the output.\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n"
+            msg = f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': 'completed, but no Step nor Loop in the output.', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n"
             progress.write(msg)
             progress.close()
             failure.write(msg)
@@ -477,7 +477,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
 
             result.status = msg + f", error parsing {logfilename} into YAML"
             results.append(result)
-            progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
+            progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
             progress.close()
 
             if verbose == True:
@@ -499,7 +499,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
                 logger.info(f"    failed, error parsing the reference log file {thermo_ref_file}.")
                 result.status = "skipped numerical checks due to parsing the reference log file"
                 results.append(result)
-                progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, unsupported log file format\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
+                progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': 'completed, numerical checks skipped, unsupported log file format', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
                 progress.close()
                 num_completed = num_completed + 1
                 num_error = num_error + 1
@@ -521,7 +521,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
                 result.status = "skipped due to missing the reference log file"
                 results.append(result)
 
-                msg = f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped due to missing the reference log file\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n"
+                msg = f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': 'completed, numerical checks skipped due to missing the reference log file', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n"
                 progress.write(msg)
                 progress.close()
                 failure.write(msg)
@@ -539,7 +539,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
                         " Check README in the folder, possibly due to using mpirun with partitions or parsing the wrong reference log file.")
             result.status = "failed, incomplete runs"
             results.append(result)
-            progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
+            progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
             progress.close()
             num_error = num_error + 1
             test_id = test_id + 1
@@ -555,7 +555,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             logger.info(f"     Check both log files for more details.")
             result.status = "failed, mismatched columns in the log files"
             results.append(result)
-            progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
+            progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
             progress.close()
             num_error = num_error + 1
             test_id = test_id + 1
@@ -691,12 +691,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
                 msg += ", memory leaks detected"
                 num_memleak = num_memleak + 1
 
-        progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ {result.status} }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
+        progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{msg}', 'failed_checks': {{ '{result.status}' }}, 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
         progress.close()
 
         # write to failure if there is any numerical failed check
         if num_abs_failed > 0 or num_rel_failed > 0:
-            failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ {result.status} }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n")
+            failure.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{msg}', 'failed_checks': '{{ '{result.status}' }}, 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
 
         # count the number of completed runs
         num_completed = num_completed + 1
@@ -940,6 +940,14 @@ def get_reference_walltime(lmp_binary, config):
             minutes = float(hms[1])
             seconds = float(hms[2])
             walltime = hours * 3600.0 + minutes * 60.0 + seconds
+        if "Loop time" in line:
+            looptime_str = line.split(' ')[3]
+            seconds = float(looptime_str)
+            looptime = seconds
+
+    # there is case where total walltime with in.lj is reported as zero seconds, then use loop time
+    if float(walltime) < float(config['epsilon']):
+        walltime = looptime
 
     logger.info(f"     Reference walltime, sec = {walltime}")
 
@@ -1456,6 +1464,9 @@ if __name__ == "__main__":
 
         for directory in example_subfolders:
 
+            if os.path.exists(directory) is False:
+                continue
+
             # change to the directory where the input script and data files are located
             print("-"*80)
             print("Entering " + directory)

From 31f10f96754449b9102255d7a87cf8494b259df5 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 7 Oct 2024 12:04:29 -0500
Subject: [PATCH 220/336] add a workflow file for testing KOKKOS with the
 OpenMP backend

---
 .github/workflows/kokkos-regression.yaml | 90 ++++++++++++++++++++++++
 1 file changed, 90 insertions(+)
 create mode 100644 .github/workflows/kokkos-regression.yaml

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
new file mode 100644
index 0000000000..661c646c2f
--- /dev/null
+++ b/.github/workflows/kokkos-regression.yaml
@@ -0,0 +1,90 @@
+# GitHub action to build LAMMPS on Linux and run selected regression tests
+name: "Kokkos Regression Test"
+
+on:
+  pull_request:
+    branches:
+      - develop
+
+  workflow_dispatch:
+
+jobs:
+  build:
+    name: Build LAMMPS
+    # restrict to official LAMMPS repository
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-latest
+    env:
+      CCACHE_DIR: ${{ github.workspace }}/.ccache
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+      with:
+        fetch-depth: 0
+        show-progress: false
+
+    - name: Install extra packages
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y ccache ninja-build libeigen3-dev \
+                     libcurl4-openssl-dev python3-dev \
+                     mpi-default-bin mpi-default-dev
+
+    - name: Create Build Environment
+      run: mkdir build
+
+    - name: Set up ccache
+      uses: actions/cache@v4
+      with:
+        path: ${{ env.CCACHE_DIR }}
+        key: linux-quick-ccache-${{ github.sha }}
+        restore-keys: linux-quick-ccache-
+
+    - name: Building LAMMPS via CMake
+      shell: bash
+      run: |
+        ccache -z
+        python3 -m venv linuxenv
+        source linuxenv/bin/activate
+        python3 -m pip install --upgrade pip
+        python3 -m pip install numpy pyyaml junit_xml
+        cmake -S cmake -B build \
+              -C cmake/presets/gcc.cmake \
+              -C cmake/presets/basic.cmake \
+              -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
+              -D CMAKE_C_COMPILER_LAUNCHER=ccache \
+              -D BUILD_SHARED_LIBS=off \
+              -D DOWNLOAD_POTENTIALS=off \
+              -D PKG_KOKKOS=on \
+              -D Kokkos_ARCH_ARMAVX=on \
+              -D Kokkos_ENABLE_OPENMP=on \
+              -D Kokkos_ENABLE_CUDA=off  \
+              -D PKG_COLLOID=on \
+              -D PKG_GRANULAR=on \
+              -D PKG_ML-SNAP=on \
+              -D BUILD_OMP=yes \
+              -G Ninja
+        cmake --build build
+        ccache -s
+
+    - name: Run Regression Tests for Selected Examples
+      shell: bash
+      run: |
+        source linuxenv/bin/activate
+        python3 tools/regression-tests/run_tests.py \
+               --lmp-bin=build/lmp \
+               --config-file=tools/regression-tests/config_kokkos.yaml \
+               --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody;examples/snap;"
+               --output-file=output.xml \
+               --progress-file=progress.yaml \
+               --log-file=run.log
+
+        tar -cvf kokkos-regression-test.tar run.log progress.yaml output.xml
+
+    - name: Upload artifacts
+      uses: actions/upload-artifact@v4
+      with:
+        name: kokkos-regression-test-artifact
+        path: kokkos-regression-test.tar
+

From 6a46fb034d83798d3fd353bc7b58352b262a0636 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 7 Oct 2024 11:11:12 -0600
Subject: [PATCH 221/336] Tweak comments

---
 src/KOKKOS/atom_kokkos.h       | 2 +-
 src/KOKKOS/atom_map_kokkos.cpp | 8 ++++----
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h
index d978a771de..d1d2586749 100644
--- a/src/KOKKOS/atom_kokkos.h
+++ b/src/KOKKOS/atom_kokkos.h
@@ -151,7 +151,7 @@ class AtomKokkos : public Atom {
   static int map_find_hash_kokkos(tagint global, const dual_hash_type &k_map_hash)
   {
     int local = -1;
-    auto& d_map_hash = k_map_hash.const_view<DeviceType>();
+    auto& d_map_hash = k_map_hash.const_view<DeviceType>(); // must be alias
     auto index = d_map_hash.find(global);
     if (d_map_hash.valid_at(index))
       local = d_map_hash.value_at(index);
diff --git a/src/KOKKOS/atom_map_kokkos.cpp b/src/KOKKOS/atom_map_kokkos.cpp
index 63df1dd9a9..fbb7c11395 100644
--- a/src/KOKKOS/atom_map_kokkos.cpp
+++ b/src/KOKKOS/atom_map_kokkos.cpp
@@ -212,7 +212,7 @@ void AtomKokkos::map_set_device()
   Kokkos::sort(LMPDeviceType(),l_sorted,MyComp{});
 
   auto d_map_array = k_map_array.d_view;
-  auto& d_map_hash = k_map_hash.d_view;
+  auto& d_map_hash = k_map_hash.d_view; // must be alias
   if (!map_style_array)
     d_map_hash.clear();
 
@@ -352,7 +352,7 @@ void AtomKokkos::map_set_host()
 
     // use "view" template method to avoid unnecessary deep_copy
 
-    auto& h_map_hash = k_map_hash.h_view; // must be an alias
+    auto& h_map_hash = k_map_hash.h_view; // must be alias
     h_map_hash.clear();
 
     for (int i = 0; i < nall; i++) {
@@ -390,7 +390,7 @@ void AtomKokkos::map_one(tagint global, int local)
     k_map_array.h_view[global] = local;
   } else {
     k_map_hash.sync_host();
-    auto& h_map_hash = k_map_hash.h_view; // must be an alias
+    auto& h_map_hash = k_map_hash.h_view; // must be alias
 
     auto insert_result = h_map_hash.insert(global, local);
     if (insert_result.existing())
@@ -408,7 +408,7 @@ void AtomKokkos::map_one(tagint global, int local)
 int AtomKokkos::map_find_hash(tagint global)
 {
   k_map_hash.sync_host();
-  auto& h_map_hash = k_map_hash.h_view;
+  auto& h_map_hash = k_map_hash.h_view; // must be alias
 
   int local = -1;
   auto index = h_map_hash.find(global);

From e6118412b187b597dfe161acef5345a6eb597ca8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 7 Oct 2024 13:56:04 -0400
Subject: [PATCH 222/336] remove dead code in fix qeq/ctip

---
 src/QEQ/fix_qeq_ctip.cpp | 11 -----------
 1 file changed, 11 deletions(-)

diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp
index 77285f1bc7..b86549d2a7 100644
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@@ -239,12 +239,6 @@ void FixQEqCTIP::init_matvec()
   double *q = atom->q, qi;
   int *type = atom->type;
 
-  double r = cutoff;
-  double rsq = r*r;
-
-  double erfcd_cut = exp(-cdamp * cdamp * rsq);
-  double t_cut = 1.0 / (1.0 + EWALD_P * cdamp * r);
-
   inum = list->inum;
   ilist = list->ilist;
 
@@ -283,7 +277,6 @@ void FixQEqCTIP::compute_H()
   int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
   int i, j, ii, jj;
   double dx, dy, dz, r_sqr, r, reff;
-  double cutoffsq, erfcd_cut, t_cut;
   double erfcc, erfcd, t;
 
   double **x = atom->x;
@@ -295,10 +288,6 @@ void FixQEqCTIP::compute_H()
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  cutoffsq = cutoff * cutoff;
-  erfcd_cut = exp(-cdamp * cdamp * cutoffsq);
-  t_cut = 1.0 / (1.0 + EWALD_P * cdamp * cutoff);
-
   // fill in the H matrix
   m_fill = 0;
   for (ii = 0; ii < inum; ii++) {

From 076bb056aa19aa4d6ee758dc6e5c03f0e9c20361 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 7 Oct 2024 12:59:48 -0500
Subject: [PATCH 223/336] fixed leftover typos in the workflow file and the
 tester

---
 .github/workflows/kokkos-regression.yaml | 2 +-
 tools/regression-tests/run_tests.py      | 9 +++------
 2 files changed, 4 insertions(+), 7 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 661c646c2f..7da35add60 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -75,7 +75,7 @@ jobs:
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \
                --config-file=tools/regression-tests/config_kokkos.yaml \
-               --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody;examples/snap;"
+               --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody;examples/snap" \
                --output-file=output.xml \
                --progress-file=progress.yaml \
                --log-file=run.log
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index dae6b2f22f..a73eceb975 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -656,7 +656,6 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             msg = f"     {num_abs_failed} abs diff checks failed."
             print(msg)
             logger.info(msg)
-            #result.status = f"abs_diff_failed: {num_abs_failed}, "
             if verbose == True:
                 for out in failed_abs_output:
                     print(f"        - {out}")
@@ -665,7 +664,6 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             msg = f"     {num_rel_failed} rel diff checks failed."
             print(msg)
             logger.info(msg)
-            #result.status += f"rel_diff_failed: {num_rel_failed}"
             if verbose == True:
                 for out in failed_rel_output:
                     print(f"        - {out}")
@@ -674,12 +672,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             msg = f"     all {num_checks} checks passed."
             print(msg)
             logger.info(msg)
-            #result.status = f"all {num_checks} checks passed."
             num_passed = num_passed + 1
         else:
             num_error = num_error + 1
 
-        result.status = f"abs_diff_failed: {num_abs_failed}, rel_diff_failed: {num_rel_failed}"
+        result.status = f" 'abs_diff_failed': '{num_abs_failed}', 'rel_diff_failed': '{num_rel_failed}' "
         results.append(result)
 
         # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun")
@@ -691,12 +688,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
                 msg += ", memory leaks detected"
                 num_memleak = num_memleak + 1
 
-        progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{msg}', 'failed_checks': {{ '{result.status}' }}, 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
+        progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{msg}', 'failed_checks': {{ {result.status} }}, 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
         progress.close()
 
         # write to failure if there is any numerical failed check
         if num_abs_failed > 0 or num_rel_failed > 0:
-            failure.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{msg}', 'failed_checks': '{{ '{result.status}' }}, 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
+            failure.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{msg}', 'failed_checks': '{{ {result.status} }}, 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
 
         # count the number of completed runs
         num_completed = num_completed + 1

From 7b3762881e2cfe767c2e443eafc2602802f283d0 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 7 Oct 2024 13:14:35 -0500
Subject: [PATCH 224/336] try with 4 procs

---
 tools/regression-tests/config_kokkos.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index dba203605d..faf1fc1655 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -1,9 +1,9 @@
 ---
   lmp_binary: ""
-  nprocs: "2"
+  nprocs: "4"
   args: "-cite none -k on t 2 -sf kk -pk kokkos newton on neigh half"
   mpiexec: "mpirun"
-  mpiexec_numproc_flag: "-np"
+  mpiexec_numproc_flag: "--host localhost:4 -np"
   tolerance:
     PotEng:
       abs: 1e-4

From 09a115cb89b0033201eeca938cac8cda2a039807 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 7 Oct 2024 15:04:28 -0500
Subject: [PATCH 225/336] add and switch to a workflow file dedicated for
 OpenMP backend for KOKKOS

---
 .github/workflows/kokkos-regression.yaml      |  5 ++-
 tools/regression-tests/config_kokkos.yaml     |  2 +-
 .../config_kokkos_openmp.yaml                 | 34 +++++++++++++++++++
 tools/regression-tests/run_tests.py           |  1 +
 4 files changed, 38 insertions(+), 4 deletions(-)
 create mode 100644 tools/regression-tests/config_kokkos_openmp.yaml

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 7da35add60..9929759493 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -62,7 +62,6 @@ jobs:
               -D Kokkos_ENABLE_CUDA=off  \
               -D PKG_COLLOID=on \
               -D PKG_GRANULAR=on \
-              -D PKG_ML-SNAP=on \
               -D BUILD_OMP=yes \
               -G Ninja
         cmake --build build
@@ -74,8 +73,8 @@ jobs:
         source linuxenv/bin/activate
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \
-               --config-file=tools/regression-tests/config_kokkos.yaml \
-               --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody;examples/snap" \
+               --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
+               --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody" \
                --output-file=output.xml \
                --progress-file=progress.yaml \
                --log-file=run.log
diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index faf1fc1655..88257da5fc 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -1,7 +1,7 @@
 ---
   lmp_binary: ""
   nprocs: "4"
-  args: "-cite none -k on t 2 -sf kk -pk kokkos newton on neigh half"
+  args: "-cite none -k on g 2 -sf kk -pk kokkos newton on neigh half"
   mpiexec: "mpirun"
   mpiexec_numproc_flag: "--host localhost:4 -np"
   tolerance:
diff --git a/tools/regression-tests/config_kokkos_openmp.yaml b/tools/regression-tests/config_kokkos_openmp.yaml
new file mode 100644
index 0000000000..faf1fc1655
--- /dev/null
+++ b/tools/regression-tests/config_kokkos_openmp.yaml
@@ -0,0 +1,34 @@
+---
+  lmp_binary: ""
+  nprocs: "4"
+  args: "-cite none -k on t 2 -sf kk -pk kokkos newton on neigh half"
+  mpiexec: "mpirun"
+  mpiexec_numproc_flag: "--host localhost:4 -np"
+  tolerance:
+    PotEng:
+      abs: 1e-4
+      rel: 1e-7
+    TotEng:
+      abs: 1e-4
+      rel: 1e-7
+    Press:
+      abs: 1e-4
+      rel: 1e-7
+    Temp:
+      abs: 1e-4
+      rel: 1e-7
+    E_vdwl:
+      abs: 1e-3
+      rel: 1e-7
+  overrides:
+    in.rigid.tnr:
+      Temp:
+        abs: 1e-3
+        rel: 1e-5
+      Press:
+        abs: 1e-2
+        rel: 1e-4
+
+  timeout: 180
+  nugget: 1.0
+  epsilon: 1e-16
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index a73eceb975..8e4f6b041c 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -929,6 +929,7 @@ def get_reference_walltime(lmp_binary, config):
         logger.info(msg)
         print(msg)
 
+    looptime = 1.0
     for line in output.split('\n'):
         if "Total wall time" in line:
             walltime_str = line.split('time:')[1]

From 900f472ea62ce313a42f9e932b3dbd88a0a32512 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 7 Oct 2024 16:39:26 -0500
Subject: [PATCH 226/336] test logic to run with different nprocs than the ref
 files if nprocs is specified

---
 tools/regression-tests/config_kokkos.yaml        |  4 ++--
 tools/regression-tests/config_kokkos_openmp.yaml |  4 ++--
 tools/regression-tests/run_tests.py              | 11 +++++++----
 3 files changed, 11 insertions(+), 8 deletions(-)

diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index 88257da5fc..76a142d7d8 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -1,9 +1,9 @@
 ---
   lmp_binary: ""
-  nprocs: "4"
+  nprocs: "2"
   args: "-cite none -k on g 2 -sf kk -pk kokkos newton on neigh half"
   mpiexec: "mpirun"
-  mpiexec_numproc_flag: "--host localhost:4 -np"
+  mpiexec_numproc_flag: "--host localhost:2 -np"
   tolerance:
     PotEng:
       abs: 1e-4
diff --git a/tools/regression-tests/config_kokkos_openmp.yaml b/tools/regression-tests/config_kokkos_openmp.yaml
index faf1fc1655..c3061d2e68 100644
--- a/tools/regression-tests/config_kokkos_openmp.yaml
+++ b/tools/regression-tests/config_kokkos_openmp.yaml
@@ -1,9 +1,9 @@
 ---
   lmp_binary: ""
-  nprocs: "4"
+  nprocs: "2"
   args: "-cite none -k on t 2 -sf kk -pk kokkos newton on neigh half"
   mpiexec: "mpirun"
-  mpiexec_numproc_flag: "--host localhost:4 -np"
+  mpiexec_numproc_flag: "--host localhost:2 -np"
   tolerance:
     PotEng:
       abs: 1e-4
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 8e4f6b041c..afb12b2845 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -300,12 +300,15 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
 
         saved_nprocs = config['nprocs']
 
-        # if the maximum number of procs is different from the value in the configuration file
-        #      then override the setting for this particular input script
-        if max_np != int(config['nprocs']):
+        # if the nprocs value in the configuration file is empty then use max_np for this particular input script
+        if config['nprocs'] == "":
             config['nprocs'] = str(max_np)
+        else:
+            # otherwise use the nprocs value in the configuration file (4 for most examples)
+            logger.info(f"     Using nprocs {config['nprocs']} nprocs for {input_test} as specified in the config file.")
+            logger.info(f"     The maximum number of procs in the log files is {max_np}.")
 
-        # store the value of nprocs
+        # store the value of nprocs to name the generated log file
         nprocs = int(config['nprocs'])
 
         # if valgrind is used for mem check, the run command will be

From f02b3aaf9576b99dd5f6b490247969a43c3abcd1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 7 Oct 2024 19:56:04 -0400
Subject: [PATCH 227/336] reset container with .clear()

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

diff --git a/src/MC/fix_sgcmc.cpp b/src/MC/fix_sgcmc.cpp
index a2115bd5f6..c405421b7f 100644
--- a/src/MC/fix_sgcmc.cpp
+++ b/src/MC/fix_sgcmc.cpp
@@ -642,7 +642,7 @@ bool FixSemiGrandCanonicalMC::placeSamplingWindow()
   samplingWindowPosition += 1;
 
   // Compile a list of atoms that are inside the sampling window.
-  samplingWindowAtoms.resize(0);
+  samplingWindowAtoms.clear();
   samplingWindowAtoms.reserve(atom->nlocal);
   numSamplingWindowAtoms = 0;
   numFixAtomsLocal = 0;

From e5ba430f5f906c354b17b23320aa142d8babf766 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 7 Oct 2024 20:07:09 -0400
Subject: [PATCH 228/336] re-enable KokkosOpenMP test

---
 unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml  | 2 +-
 unittest/force-styles/tests/mol-pair-hybrid_multiple.yaml | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
index b067187cc6..d9dc27e594 100644
--- a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
+++ b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:30 2022
 epsilon: 5e-13
-skip_tests: kokkos_omp
+skip_tests:
 prerequisites: ! |
   atom full
   pair lj/cut
diff --git a/unittest/force-styles/tests/mol-pair-hybrid_multiple.yaml b/unittest/force-styles/tests/mol-pair-hybrid_multiple.yaml
index c46ee40b93..59a5098238 100644
--- a/unittest/force-styles/tests/mol-pair-hybrid_multiple.yaml
+++ b/unittest/force-styles/tests/mol-pair-hybrid_multiple.yaml
@@ -2,7 +2,7 @@
 lammps_version: 8 Apr 2021
 date_generated: Mon Apr 19 08:49:08 2021
 epsilon: 5e-14
-skip_tests: gpu kokkos_omp
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut

From 0e3a6a7190a28da4ea064261c7780cd62628a9da Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Tue, 8 Oct 2024 10:51:12 -0500
Subject: [PATCH 229/336] turned on verbose to check tolerances and also print
 that info out to the run.log file

---
 .github/workflows/kokkos-regression.yaml |  9 +++------
 tools/regression-tests/run_tests.py      | 20 ++++++++++++++------
 2 files changed, 17 insertions(+), 12 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 9929759493..94e8c60c5d 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -75,15 +75,12 @@ jobs:
                --lmp-bin=build/lmp \
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
                --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody" \
-               --output-file=output.xml \
-               --progress-file=progress.yaml \
-               --log-file=run.log
-
-        tar -cvf kokkos-regression-test.tar run.log progress.yaml output.xml
+               --output-file=output_kokkos.xml --progress-file=progress_kokkos.yaml --log-file=run_kokkos.log \
+               --verbose
 
     - name: Upload artifacts
       uses: actions/upload-artifact@v4
       with:
         name: kokkos-regression-test-artifact
-        path: kokkos-regression-test.tar
+        path: *_kokkos.*
 
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index afb12b2845..15fe0c01ca 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -659,6 +659,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             msg = f"     {num_abs_failed} abs diff checks failed."
             print(msg)
             logger.info(msg)
+            for out in failed_abs_output:
+                logger.info(f"        - {out}")
+
             if verbose == True:
                 for out in failed_abs_output:
                     print(f"        - {out}")
@@ -667,6 +670,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             msg = f"     {num_rel_failed} rel diff checks failed."
             print(msg)
             logger.info(msg)
+            for out in failed_rel_output:
+                logger.info(f"        - {out}")
+            
             if verbose == True:
                 for out in failed_rel_output:
                     print(f"        - {out}")
@@ -675,11 +681,15 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             msg = f"     all {num_checks} checks passed."
             print(msg)
             logger.info(msg)
+
+            result.status = f" 'status': 'passed', 'abs_diff_failed': '{num_abs_failed}', 'rel_diff_failed': '{num_rel_failed}' "
+
             num_passed = num_passed + 1
         else:
+            result.status = f" 'status': 'failed', 'abs_diff_failed': '{num_abs_failed}', 'rel_diff_failed': '{num_rel_failed}' "
             num_error = num_error + 1
 
-        result.status = f" 'abs_diff_failed': '{num_abs_failed}', 'rel_diff_failed': '{num_rel_failed}' "
+        
         results.append(result)
 
         # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun")
@@ -1556,12 +1566,10 @@ if __name__ == "__main__":
         for result in all_results:
             #print(f"{result.name}: {result.status}")
             case = TestCase(name=result.name, classname=result.name)
-            if result.status == "failed":
-                case.add_failure_info(message="Actual values did not match expected ones.")
-            if result.status == "skipped":
+            if "passed" not in result.status:
+                case.add_failure_info(message=result.status)
+            if "skipped" in result.status:
                 case.add_skipped_info(message="Test was skipped.")
-            if result.status == "error":
-                case.add_skipped_info(message="Test run had errors.")
             test_cases.append(case)
 
         current_timestamp = datetime.datetime.now()

From 63649979e3f2ae494b4b881e30be59b7864c77af Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Tue, 8 Oct 2024 10:55:40 -0500
Subject: [PATCH 230/336] revert the file names and the upload action step

---
 .github/workflows/kokkos-regression.yaml | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 94e8c60c5d..f47844f75a 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -75,12 +75,14 @@ jobs:
                --lmp-bin=build/lmp \
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
                --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody" \
-               --output-file=output_kokkos.xml --progress-file=progress_kokkos.yaml --log-file=run_kokkos.log \
+               --output-file=output.xml --progress-file=progress.yaml --log-file=run.log \
                --verbose
 
+        tar -cvf kokkos-regression-test.tar run.log progress.yaml output.xml
+
     - name: Upload artifacts
       uses: actions/upload-artifact@v4
       with:
         name: kokkos-regression-test-artifact
-        path: *_kokkos.*
+        path: kokkos-regression-test.tar
 

From 63a26b177071ffc497640f0385ca0c2130c09e9b Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Tue, 8 Oct 2024 12:10:48 -0500
Subject: [PATCH 231/336] add the missing log file using --gen-ref

---
 .../threebody/log.08Oct24.mos2.sw.mod.g++.4   | 102 ++++++++++++++++++
 1 file changed, 102 insertions(+)
 create mode 100644 examples/threebody/log.08Oct24.mos2.sw.mod.g++.4

diff --git a/examples/threebody/log.08Oct24.mos2.sw.mod.g++.4 b/examples/threebody/log.08Oct24.mos2.sw.mod.g++.4
new file mode 100644
index 0000000000..f0941f2532
--- /dev/null
+++ b/examples/threebody/log.08Oct24.mos2.sw.mod.g++.4
@@ -0,0 +1,102 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-512-g13c57ab9b5)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# monolayer MoS2
+units      	metal
+boundary   	p p f
+processors	* * 1
+
+atom_style 	atomic
+read_data       single_layer_MoS2.data
+Reading data file ...
+  triclinic box = (0 0 -100) to (51.15232 44.299209 100) with tilt (25.57616 0 0)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  768 atoms
+  read_data CPU = 0.003 seconds
+
+mass            * 32.065	# mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
+mass            1 95.94		# mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg
+
+########################## Define potentials ################################
+pair_style      sw/mod maxdelcs 0.25 0.35
+pair_coeff      * * tmd.sw.mod Mo S S
+Reading sw potential file tmd.sw.mod with DATE: 2018-03-26
+#########################################################################
+
+### Simulation settings ####
+timestep        0.001
+velocity        all create 300.0 12345
+
+############################
+
+# Output
+thermo          500
+thermo_style    custom step etotal pe ke temp
+thermo_modify   lost warn
+
+###### Run molecular dynamics ######
+fix             thermostat all nve
+run             5000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.158796
+  ghost atom cutoff = 5.158796
+  binsize = 2.579398, bins = 30 18 78
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair sw/mod, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.165 | 3.165 | 3.165 Mbytes
+   Step         TotEng         PotEng         KinEng          Temp     
+         0  -899.28605     -929.02881      29.742759      300          
+       500  -899.28626     -922.45519      23.168929      233.69313    
+      1000  -899.29247     -925.86547      26.573002      268.02828    
+      1500  -899.27957     -916.95478      17.675214      178.28084    
+      2000  -899.28171     -918.38728      19.105573      192.70814    
+      2500  -899.28732     -922.50423      23.21691       234.17709    
+      3000  -899.28195     -918.74112      19.459174      196.27473    
+      3500  -899.27944     -918.03105      18.751604      189.13784    
+      4000  -899.28397     -920.50737      21.223397      214.06955    
+      4500  -899.28386     -919.79154      20.507685      206.85053    
+      5000  -899.28077     -918.78947      19.508698      196.77425    
+Loop time of 0.595509 on 4 procs for 5000 steps with 768 atoms
+
+Performance: 725.430 ns/day, 0.033 hours/ns, 8396.182 timesteps/s, 6.448 Matom-step/s
+99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.4603     | 0.49732    | 0.54269    |   4.2 | 83.51
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.03293    | 0.078347   | 0.11558    |  10.6 | 13.16
+Output  | 0.00010079 | 0.00010935 | 0.00012827 |   0.0 |  0.02
+Modify  | 0.0073413  | 0.0082665  | 0.0091767  |   0.7 |  1.39
+Other   |            | 0.01146    |            |       |  1.92
+
+Nlocal:            192 ave         194 max         190 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost:            194 ave         196 max         192 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:         5120 ave        5170 max        5070 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+
+Total # of neighbors = 20480
+Ave neighs/atom = 26.666667
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00

From b1928596ae0b6cccefeb2a905f07734f0547861d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 8 Oct 2024 14:47:11 -0400
Subject: [PATCH 232/336] should include <string> in utils.h

---
 src/utils.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/utils.h b/src/utils.h
index 87a8809c4c..2fbbd339e5 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -21,6 +21,7 @@
 
 #include <mpi.h>
 
+#include <string>
 #include <vector>    // IWYU pragma: export
 
 namespace LAMMPS_NS {

From bea76778bd9f19c5ab2d0856a283ed5dcdc91be5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 8 Oct 2024 22:45:37 -0400
Subject: [PATCH 233/336] silence compiler warning

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

diff --git a/src/dump.cpp b/src/dump.cpp
index 8cc8d1c7db..c648016abc 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -325,8 +325,9 @@ int Dump::count()
 
 void Dump::write()
 {
-  imageint *imagehold;
-  double **xhold,**vhold;
+  imageint *imagehold = nullptr;
+  double **xhold = nullptr;
+  double **vhold = nullptr;
 
   // simulation box bounds
 

From e6c9353ccf028b9a9ad928bc8bc8709075af59b4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 9 Oct 2024 00:30:46 -0400
Subject: [PATCH 234/336] add missing dependency

---
 .../force-styles/tests/fix-timestep-efield_dipole_const.yaml     | 1 +
 .../force-styles/tests/fix-timestep-efield_dipole_variable.yaml  | 1 +
 2 files changed, 2 insertions(+)

diff --git a/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
index d889968db6..503f7253f1 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
@@ -6,6 +6,7 @@ epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
   atom full
+  atom dipole
   fix efield
 pre_commands: ! ""
 post_commands: ! |
diff --git a/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml b/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml
index f306034640..069526c4c0 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml
@@ -6,6 +6,7 @@ epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
   atom full
+  atom dipole
   fix efield
 pre_commands: ! ""
 post_commands: ! |

From 58989765f032bc4f127f26447f80ccd467848bf1 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= <sebastian.huetter@ovgu.de>
Date: Thu, 10 Oct 2024 00:52:36 +0200
Subject: [PATCH 235/336] Install shared libraries on Windows with RUNTIME
 DESTINATION

---
 cmake/CMakeLists.txt | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index afae18745f..79520fd272 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -823,9 +823,15 @@ foreach(_DEF ${LAMMPS_DEFINES})
   set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${_DEF}")
 endforeach()
 if(BUILD_SHARED_LIBS)
-  install(TARGETS lammps EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+  install(TARGETS lammps EXPORT LAMMPS_Targets
+          LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
+          ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
+          RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
   if(NOT BUILD_MPI)
-    install(TARGETS mpi_stubs EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    install(TARGETS mpi_stubs EXPORT LAMMPS_Targets
+            LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
+            ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
+            RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
   endif()
   configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)
   install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)

From 2935c17f781ef43c20f34fc6e2cac4f30d98bcd5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 05:19:32 -0400
Subject: [PATCH 236/336] avoid segfault in msm/dielectric

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

diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp
index fd09e40acc..46bb9c0415 100644
--- a/src/DIELECTRIC/msm_dielectric.cpp
+++ b/src/DIELECTRIC/msm_dielectric.cpp
@@ -113,9 +113,11 @@ void MSMDielectric::compute(int eflag, int vflag)
   if (atom->nmax > nmax) {
     memory->destroy(part2grid);
     memory->destroy(efield);
+    memory->destroy(phi);
     nmax = atom->nmax;
     memory->create(part2grid,nmax,3,"msm:part2grid");
     memory->create(efield,nmax,3,"msm:efield");
+    memory->create(phi,nmax,"msm:phi");
   }
 
   // find grid points for all my particles

From 482a6632e91d9a29d241437a10e4869ade768da7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 05:35:01 -0400
Subject: [PATCH 237/336] consolidate kspace communication enumerators in
 kspace.h

---
 src/DIELECTRIC/msm_dielectric.cpp       |  2 --
 src/DIELECTRIC/pppm_dielectric.cpp      |  4 ---
 src/DIELECTRIC/pppm_disp_dielectric.cpp |  9 -------
 src/ELECTRODE/pppm_electrode.cpp        |  4 ---
 src/GPU/pppm_gpu.cpp                    |  3 ---
 src/INTEL/pppm_disp_intel.cpp           |  8 +-----
 src/INTEL/pppm_electrode_intel.cpp      |  2 --
 src/INTEL/pppm_intel.cpp                |  3 ---
 src/KOKKOS/pppm_kokkos.cpp              |  3 ---
 src/KSPACE/msm.cpp                      |  3 ---
 src/KSPACE/msm_cg.cpp                   |  3 ---
 src/KSPACE/pppm.cpp                     |  3 ---
 src/KSPACE/pppm_cg.cpp                  |  4 ---
 src/KSPACE/pppm_dipole.cpp              |  3 ---
 src/KSPACE/pppm_dipole_spin.cpp         |  4 ---
 src/KSPACE/pppm_disp.cpp                |  9 -------
 src/KSPACE/pppm_stagger.cpp             |  3 ---
 src/OPENMP/msm_cg_omp.cpp               |  3 ---
 src/kspace.h                            | 33 +++++++++++++++++++++++++
 19 files changed, 34 insertions(+), 72 deletions(-)

diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp
index 46bb9c0415..d734f46941 100644
--- a/src/DIELECTRIC/msm_dielectric.cpp
+++ b/src/DIELECTRIC/msm_dielectric.cpp
@@ -29,8 +29,6 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-enum{REVERSE_RHO,REVERSE_AD,REVERSE_AD_PERATOM};
-enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};
 /* ---------------------------------------------------------------------- */
 
 MSMDielectric::MSMDielectric(LAMMPS *_lmp) : MSM(_lmp)
diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index e02cc33162..817c787bf0 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -36,10 +36,6 @@ using namespace MathConst;
 using namespace MathSpecial;
 
 static constexpr double SMALL = 0.00001;
-
-enum { REVERSE_RHO };
-enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM };
-
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index e5149ae427..07c021955b 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -38,15 +38,6 @@ using namespace MathConst;
 static constexpr double SMALL = 0.00001;
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
-enum{REVERSE_RHO,REVERSE_RHO_GEOM,REVERSE_RHO_ARITH,REVERSE_RHO_NONE};
-enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM,
-     FORWARD_IK_GEOM,FORWARD_AD_GEOM,
-     FORWARD_IK_PERATOM_GEOM,FORWARD_AD_PERATOM_GEOM,
-     FORWARD_IK_ARITH,FORWARD_AD_ARITH,
-     FORWARD_IK_PERATOM_ARITH,FORWARD_AD_PERATOM_ARITH,
-     FORWARD_IK_NONE,FORWARD_AD_NONE,FORWARD_IK_PERATOM_NONE,
-     FORWARD_AD_PERATOM_NONE};
-
 /* ---------------------------------------------------------------------- */
 
 PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp)
diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp
index 8720e540ae..cfce2d09d2 100644
--- a/src/ELECTRODE/pppm_electrode.cpp
+++ b/src/ELECTRODE/pppm_electrode.cpp
@@ -49,10 +49,6 @@ using namespace MathSpecial;
 static constexpr int MAXORDER = 7;
 static constexpr int OFFSET = 16384;
 static constexpr double EPS_HOC = 1.0e-7;
-
-enum { REVERSE_RHO };
-enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM };
-
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
 static const char cite_pppm_electrode[] =
diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp
index 517d843c93..a1bf1ffe29 100644
--- a/src/GPU/pppm_gpu.cpp
+++ b/src/GPU/pppm_gpu.cpp
@@ -39,9 +39,6 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-enum { REVERSE_RHO_GPU, REVERSE_RHO };
-enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM };
-
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
 // external functions from cuda library for atom decomposition
diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp
index 50e9c6e469..9c97936897 100644
--- a/src/INTEL/pppm_disp_intel.cpp
+++ b/src/INTEL/pppm_disp_intel.cpp
@@ -42,13 +42,7 @@ using namespace MathSpecial;
 static constexpr int OFFSET = 16384;
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
-enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};
-enum{REVERSE_RHO, REVERSE_RHO_G, REVERSE_RHO_A, REVERSE_RHO_NONE};
-enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM,
-     FORWARD_IK_G, FORWARD_AD_G, FORWARD_IK_PERATOM_G, FORWARD_AD_PERATOM_G,
-     FORWARD_IK_A, FORWARD_AD_A, FORWARD_IK_PERATOM_A, FORWARD_AD_PERATOM_A,
-     FORWARD_IK_NONE, FORWARD_AD_NONE, FORWARD_IK_PERATOM_NONE,
-     FORWARD_AD_PERATOM_NONE};
+enum{ GEOMETRIC, ARITHMETIC, SIXTHPOWER };
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp
index 076ea5dd5d..4d822c31ef 100644
--- a/src/INTEL/pppm_electrode_intel.cpp
+++ b/src/INTEL/pppm_electrode_intel.cpp
@@ -51,8 +51,6 @@ using namespace std;
 
 static constexpr int OFFSET = 16384;
 
-enum { REVERSE_RHO };
-enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM };
 enum : bool { ELECTRODE = true, ELECTROLYTE = false };
 
 static constexpr FFT_SCALAR ZEROF = 0.0;
diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp
index 369c824142..65d2ffd43d 100644
--- a/src/INTEL/pppm_intel.cpp
+++ b/src/INTEL/pppm_intel.cpp
@@ -44,9 +44,6 @@ using namespace MathSpecial;
 static constexpr int OFFSET = 16384;
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
-enum { REVERSE_RHO };
-enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM };
-
 /* ---------------------------------------------------------------------- */
 
 PPPMIntel::PPPMIntel(LAMMPS *lmp) : PPPM(lmp)
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index 273a53ab8f..1bc7d4fe89 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -46,9 +46,6 @@ static constexpr double SMALL = 0.00001;
 static constexpr double EPS_HOC = 1.0e-7;
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
-enum { REVERSE_RHO };
-enum { FORWARD_IK, FORWARD_IK_PERATOM };
-
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index 60bb768911..024772e07b 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -39,9 +39,6 @@ using namespace MathConst;
 static constexpr int MAX_LEVELS = 10;
 static constexpr int OFFSET = 16384;
 
-enum { REVERSE_RHO, REVERSE_AD, REVERSE_AD_PERATOM };
-enum { FORWARD_RHO, FORWARD_AD, FORWARD_AD_PERATOM };
-
 /* ---------------------------------------------------------------------- */
 
 MSM::MSM(LAMMPS *lmp)
diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp
index e680c05cb2..93a9ff4a46 100644
--- a/src/KSPACE/msm_cg.cpp
+++ b/src/KSPACE/msm_cg.cpp
@@ -34,9 +34,6 @@ using namespace LAMMPS_NS;
 static constexpr int OFFSET = 16384;
 static constexpr double SMALLQ = 0.00001;
 
-enum{REVERSE_RHO,REVERSE_AD,REVERSE_AD_PERATOM};
-enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};
-
 /* ---------------------------------------------------------------------- */
 
 MSMCG::MSMCG(LAMMPS *lmp) : MSM(lmp),
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 9665d2392d..c8440e4e9b 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -50,9 +50,6 @@ static constexpr double SMALL = 0.00001;
 static constexpr double EPS_HOC = 1.0e-7;
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
-enum { REVERSE_RHO };
-enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM };
-
 /* ---------------------------------------------------------------------- */
 
 PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp),
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index cebf9e0000..2dd5d7157e 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -35,10 +35,6 @@ using namespace MathConst;
 
 static constexpr int OFFSET = 16384;
 static constexpr double SMALLQ = 0.00001;
-
-enum{REVERSE_RHO};
-enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
-
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index a0676cc56e..9d41b55336 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -46,9 +46,6 @@ static constexpr double SMALL = 0.00001;
 static constexpr double EPS_HOC = 1.0e-7;
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
-enum { REVERSE_MU };
-enum { FORWARD_MU, FORWARD_MU_PERATOM };
-
 /* ---------------------------------------------------------------------- */
 
 PPPMDipole::PPPMDipole(LAMMPS *lmp) : PPPM(lmp),
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index 8f195a8a41..e065298006 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -36,10 +36,6 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static constexpr int MAXORDER = 7;
-
-enum { REVERSE_MU };
-enum { FORWARD_MU, FORWARD_MU_PERATOM };
-
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index b70dae45f9..d55b349935 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -46,15 +46,6 @@ static constexpr double SMALL = 0.00001;
 static constexpr double LARGE = 10000.0;
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
-enum{REVERSE_RHO,REVERSE_RHO_GEOM,REVERSE_RHO_ARITH,REVERSE_RHO_NONE};
-enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM,
-     FORWARD_IK_GEOM,FORWARD_AD_GEOM,
-     FORWARD_IK_PERATOM_GEOM,FORWARD_AD_PERATOM_GEOM,
-     FORWARD_IK_ARITH,FORWARD_AD_ARITH,
-     FORWARD_IK_PERATOM_ARITH,FORWARD_AD_PERATOM_ARITH,
-     FORWARD_IK_NONE,FORWARD_AD_NONE,FORWARD_IK_PERATOM_NONE,
-     FORWARD_AD_PERATOM_NONE};
-
 /* ---------------------------------------------------------------------- */
 
 PPPMDisp::PPPMDisp(LAMMPS *lmp) : KSpace(lmp),
diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index b740d21daa..bd3cf39dad 100644
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -37,9 +37,6 @@ static constexpr int OFFSET = 16384;
 static constexpr double EPS_HOC = 1.0e-7;
 static constexpr FFT_SCALAR ZEROF = 0.0;
 
-enum{ REVERSE_RHO };
-enum{ FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM };
-
 /* ---------------------------------------------------------------------- */
 
 PPPMStagger::PPPMStagger(LAMMPS *lmp) :
diff --git a/src/OPENMP/msm_cg_omp.cpp b/src/OPENMP/msm_cg_omp.cpp
index 00230c9ece..2bb7713dce 100644
--- a/src/OPENMP/msm_cg_omp.cpp
+++ b/src/OPENMP/msm_cg_omp.cpp
@@ -41,9 +41,6 @@ using namespace LAMMPS_NS;
 static constexpr int OFFSET = 16384;
 static constexpr double SMALLQ = 0.00001;
 
-enum{REVERSE_RHO,REVERSE_AD,REVERSE_AD_PERATOM};
-enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};
-
 /* ---------------------------------------------------------------------- */
 
 MSMCGOMP::MSMCGOMP(LAMMPS *lmp) : MSMOMP(lmp),
diff --git a/src/kspace.h b/src/kspace.h
index 769749a0dc..fedc477b81 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -23,6 +23,39 @@ class KSpace : protected Pointers {
   friend class FixOMP;
 
  public:
+  enum {
+    REVERSE_RHO,
+    REVERSE_RHO_GEOM,
+    REVERSE_RHO_ARITH,
+    REVERSE_RHO_NONE,
+    REVERSE_RHO_GPU,
+    REVERSE_AD,
+    REVERSE_AD_PERATOM,
+    REVERSE_MU,
+    REVERSE_MU_PERATOM
+  };
+  enum {
+    FORWARD_RHO,
+    FORWARD_IK,
+    FORWARD_AD,
+    FORWARD_MU,
+    FORWARD_IK_PERATOM,
+    FORWARD_AD_PERATOM,
+    FORWARD_MU_PERATOM,
+    FORWARD_IK_GEOM,
+    FORWARD_AD_GEOM,
+    FORWARD_IK_PERATOM_GEOM,
+    FORWARD_AD_PERATOM_GEOM,
+    FORWARD_IK_ARITH,
+    FORWARD_AD_ARITH,
+    FORWARD_IK_PERATOM_ARITH,
+    FORWARD_AD_PERATOM_ARITH,
+    FORWARD_IK_NONE,
+    FORWARD_AD_NONE,
+    FORWARD_IK_PERATOM_NONE,
+    FORWARD_AD_PERATOM_NONE
+  };
+
   double energy;    // accumulated energies
   double energy_1, energy_6;
   double virial[6];          // accumulated virial: xx,yy,zz,xy,xz,yz

From 948ee80169ac71551fbd20f34472c1505ac268f3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 05:35:51 -0400
Subject: [PATCH 238/336] potflag and phi are not used

---
 src/DIELECTRIC/msm_dielectric.cpp       | 18 +++------------
 src/DIELECTRIC/msm_dielectric.h         |  1 -
 src/DIELECTRIC/pppm_dielectric.cpp      | 26 +++++-----------------
 src/DIELECTRIC/pppm_dielectric.h        |  2 --
 src/DIELECTRIC/pppm_disp_dielectric.cpp | 29 ++++---------------------
 src/DIELECTRIC/pppm_disp_dielectric.h   |  2 --
 6 files changed, 12 insertions(+), 66 deletions(-)

diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp
index d734f46941..189f4ad342 100644
--- a/src/DIELECTRIC/msm_dielectric.cpp
+++ b/src/DIELECTRIC/msm_dielectric.cpp
@@ -31,11 +31,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-MSMDielectric::MSMDielectric(LAMMPS *_lmp) : MSM(_lmp)
-{
-  efield = nullptr;
-  phi = nullptr;
-}
+MSMDielectric::MSMDielectric(LAMMPS *_lmp) : MSM(_lmp), efield(nullptr) {}
 
 /* ----------------------------------------------------------------------
    free all memory
@@ -44,7 +40,6 @@ MSMDielectric::MSMDielectric(LAMMPS *_lmp) : MSM(_lmp)
 MSMDielectric::~MSMDielectric()
 {
   memory->destroy(efield);
-  memory->destroy(phi);
 }
 
 /* ----------------------------------------------------------------------
@@ -111,11 +106,9 @@ void MSMDielectric::compute(int eflag, int vflag)
   if (atom->nmax > nmax) {
     memory->destroy(part2grid);
     memory->destroy(efield);
-    memory->destroy(phi);
     nmax = atom->nmax;
     memory->create(part2grid,nmax,3,"msm:part2grid");
     memory->create(efield,nmax,3,"msm:efield");
-    memory->create(phi,nmax,"msm:phi");
   }
 
   // find grid points for all my particles
@@ -276,7 +269,7 @@ void MSMDielectric::fieldforce()
 
   int i,l,m,n,nx,ny,nz,mx,my,mz;
   double dx,dy,dz;
-  double phi_x,phi_y,phi_z,u;
+  double phi_x,phi_y,phi_z;
   double dphi_x,dphi_y,dphi_z;
   double ekx,eky,ekz,etmp;
 
@@ -303,7 +296,7 @@ void MSMDielectric::fieldforce()
 
     compute_phis_and_dphis(dx,dy,dz);
 
-    u = ekx = eky = ekz = 0.0;
+    ekx = eky = ekz = 0.0;
     for (n = nlower; n <= nupper; n++) {
       mz = n+nz;
       phi_z = phi1d[2][n];
@@ -317,7 +310,6 @@ void MSMDielectric::fieldforce()
           phi_x = phi1d[0][l];
           dphi_x = dphi1d[0][l];
           etmp = egridn[mz][my][mx];
-          u += phi_z*phi_y*phi_x*etmp;
           ekx += dphi_x*phi_y*phi_z*etmp;
           eky += phi_x*dphi_y*phi_z*etmp;
           ekz += phi_x*phi_y*dphi_z*etmp;
@@ -329,10 +321,6 @@ void MSMDielectric::fieldforce()
     eky *= delyinv[0];
     ekz *= delzinv[0];
 
-    // electrical potential
-
-    phi[i] = u;
-
     // effectively divide by length for a triclinic system
 
     if (triclinic) {
diff --git a/src/DIELECTRIC/msm_dielectric.h b/src/DIELECTRIC/msm_dielectric.h
index b67d64efc5..1f1f02f859 100644
--- a/src/DIELECTRIC/msm_dielectric.h
+++ b/src/DIELECTRIC/msm_dielectric.h
@@ -32,7 +32,6 @@ class MSMDielectric : public MSM {
   void compute(int, int) override;
 
   double **efield;
-  double *phi;
 
  protected:
   void fieldforce() override;
diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index 817c787bf0..72d7e908e1 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -40,13 +40,10 @@ static constexpr FFT_SCALAR ZEROF = 0.0;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMDielectric::PPPMDielectric(LAMMPS *_lmp) : PPPM(_lmp)
+PPPMDielectric::PPPMDielectric(LAMMPS *_lmp) : PPPM(_lmp), efield(nullptr)
 {
   group_group_enable = 0;
 
-  efield = nullptr;
-  phi = nullptr;
-  potflag = 0;
   use_qscaled = true;
 
   // no warnings about non-neutral systems from qsum_qsq()
@@ -61,7 +58,6 @@ PPPMDielectric::PPPMDielectric(LAMMPS *_lmp) : PPPM(_lmp)
 PPPMDielectric::~PPPMDielectric()
 {
   memory->destroy(efield);
-  memory->destroy(phi);
 }
 
 /* ----------------------------------------------------------------------
@@ -107,11 +103,9 @@ void PPPMDielectric::compute(int eflag, int vflag)
   if (atom->nmax > nmax) {
     memory->destroy(part2grid);
     memory->destroy(efield);
-    memory->destroy(phi);
     nmax = atom->nmax;
     memory->create(part2grid,nmax,3,"pppm/dielectric:part2grid");
     memory->create(efield,nmax,3,"pppm/dielectric:efield");
-    memory->create(phi,nmax,"pppm/dielectric:phi");
   }
 
   // find grid points for all my particles
@@ -384,7 +378,7 @@ void PPPMDielectric::fieldforce_ik()
 {
   int i,l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz,x0,y0,z0;
-  FFT_SCALAR ekx,eky,ekz,u;
+  FFT_SCALAR ekx,eky,ekz;
 
   // loop over my charges, interpolate electric field from nearby grid points
   // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
@@ -408,7 +402,7 @@ void PPPMDielectric::fieldforce_ik()
 
     compute_rho1d(dx,dy,dz);
 
-    u = ekx = eky = ekz = ZEROF;
+    ekx = eky = ekz = ZEROF;
     for (n = nlower; n <= nupper; n++) {
       mz = n+nz;
       z0 = rho1d[2][n];
@@ -418,7 +412,6 @@ void PPPMDielectric::fieldforce_ik()
         for (l = nlower; l <= nupper; l++) {
           mx = l+nx;
           x0 = y0*rho1d[0][l];
-          if (potflag) u += x0*u_brick[mz][my][mx];
           ekx -= x0*vdx_brick[mz][my][mx];
           eky -= x0*vdy_brick[mz][my][mx];
           ekz -= x0*vdz_brick[mz][my][mx];
@@ -426,10 +419,6 @@ void PPPMDielectric::fieldforce_ik()
       }
     }
 
-    // electrostatic potential
-
-    if (potflag) phi[i] = u;
-
     // convert E-field to force
     const double efactor = scale * eps[i];
     efield[i][0] = efactor*ekx;
@@ -451,7 +440,7 @@ void PPPMDielectric::fieldforce_ad()
 {
   int i,l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz;
-  FFT_SCALAR ekx,eky,ekz,u;
+  FFT_SCALAR ekx,eky,ekz;
 
   double s1,s2,s3;
   double sf = 0.0;
@@ -489,14 +478,13 @@ void PPPMDielectric::fieldforce_ad()
     compute_rho1d(dx,dy,dz);
     compute_drho1d(dx,dy,dz);
 
-    u = ekx = eky = ekz = ZEROF;
+    ekx = eky = ekz = ZEROF;
     for (n = nlower; n <= nupper; n++) {
       mz = n+nz;
       for (m = nlower; m <= nupper; m++) {
         my = m+ny;
         for (l = nlower; l <= nupper; l++) {
           mx = l+nx;
-          u += rho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
           ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
           eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
           ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
@@ -507,10 +495,6 @@ void PPPMDielectric::fieldforce_ad()
     eky *= hy_inv;
     ekz *= hz_inv;
 
-    // electrical potential
-
-    if (potflag) phi[i] = u;
-
     // convert E-field to force and substract self forces
 
     const double qfactor = qqrd2e * scale * eps[i];
diff --git a/src/DIELECTRIC/pppm_dielectric.h b/src/DIELECTRIC/pppm_dielectric.h
index c266488561..d0f3b16991 100644
--- a/src/DIELECTRIC/pppm_dielectric.h
+++ b/src/DIELECTRIC/pppm_dielectric.h
@@ -31,8 +31,6 @@ class PPPMDielectric : public PPPM {
   void compute(int, int) override;
 
   double **efield;
-  double *phi;
-  int potflag;    // 1/0 if per-atom electrostatic potential phi is needed
 
  protected:
   void slabcorr() override;
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index 07c021955b..346df8bf93 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -40,7 +40,7 @@ static constexpr FFT_SCALAR ZEROF = 0.0;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp)
+PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp), efield(nullptr)
 {
   dipoleflag = 0; // turned off for now, until dipole works
   group_group_enable = 0;
@@ -51,10 +51,6 @@ PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp)
   // no warnings about non-neutral systems from qsum_qsq()
   warn_nonneutral = 2;
 
-  efield = nullptr;
-  phi = nullptr;
-  potflag = 0;
-
   avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
@@ -64,7 +60,6 @@ PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp)
 PPPMDispDielectric::~PPPMDispDielectric()
 {
   memory->destroy(efield);
-  memory->destroy(phi);
 }
 
 /* ----------------------------------------------------------------------
@@ -97,14 +92,12 @@ void PPPMDispDielectric::compute(int eflag, int vflag)
     if (function[0]) {
       memory->destroy(part2grid);
       memory->destroy(efield);
-      memory->destroy(phi);
     }
     if (function[1] + function[2] + function[3]) memory->destroy(part2grid_6);
     nmax = atom->nmax;
     if (function[0]) {
       memory->create(part2grid,nmax,3,"pppm/disp:part2grid");
       memory->create(efield,nmax,3,"pppm/disp:efield");
-      memory->create(phi,nmax,"pppm/disp:phi");
     }
     if (function[1] + function[2] + function[3])
       memory->create(part2grid_6,nmax,3,"pppm/disp:part2grid_6");
@@ -657,7 +650,7 @@ void PPPMDispDielectric::fieldforce_c_ik()
 {
   int i,l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz,x0,y0,z0;
-  FFT_SCALAR ekx,eky,ekz,u;
+  FFT_SCALAR ekx,eky,ekz;
 
   // loop over my charges, interpolate electric field from nearby grid points
   // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
@@ -681,7 +674,7 @@ void PPPMDispDielectric::fieldforce_c_ik()
 
     compute_rho1d(dx,dy,dz, order, rho_coeff, rho1d);
 
-    u = ekx = eky = ekz = ZEROF;
+    ekx = eky = ekz = ZEROF;
     for (n = nlower; n <= nupper; n++) {
       mz = n+nz;
       z0 = rho1d[2][n];
@@ -691,7 +684,6 @@ void PPPMDispDielectric::fieldforce_c_ik()
         for (l = nlower; l <= nupper; l++) {
           mx = l+nx;
           x0 = y0*rho1d[0][l];
-          if (potflag) u += x0*u_brick[mz][my][mx];
           ekx -= x0*vdx_brick[mz][my][mx];
           eky -= x0*vdy_brick[mz][my][mx];
           ekz -= x0*vdz_brick[mz][my][mx];
@@ -699,10 +691,6 @@ void PPPMDispDielectric::fieldforce_c_ik()
       }
     }
 
-    // electrostatic potential
-
-    if (potflag) phi[i] = u;
-
     // convert E-field to force
 
     const double efactor = scale * eps[i];
@@ -767,14 +755,13 @@ void PPPMDispDielectric::fieldforce_c_ad()
     compute_rho1d(dx,dy,dz, order, rho_coeff, rho1d);
     compute_drho1d(dx,dy,dz, order, drho_coeff, drho1d);
 
-    u = ekx = eky = ekz = ZEROF;
+    ekx = eky = ekz = ZEROF;
     for (n = nlower; n <= nupper; n++) {
       mz = n+nz;
       for (m = nlower; m <= nupper; m++) {
         my = m+ny;
         for (l = nlower; l <= nupper; l++) {
           mx = l+nx;
-          u += rho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
           ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
           eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
           ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
@@ -785,10 +772,6 @@ void PPPMDispDielectric::fieldforce_c_ad()
     eky *= hy_inv;
     ekz *= hz_inv;
 
-    // electrical potential
-
-    if (potflag) phi[i] = u;
-
     // convert E-field to force and substract self forces
     const double qfactor = qqrd2e * scale;
 
@@ -866,10 +849,6 @@ void PPPMDispDielectric::fieldforce_c_peratom()
       }
     }
 
-    // electrostatic potential
-
-    phi[i] = u_pa;
-
     // convert E-field to force
 
     const double qfactor = 0.5*force->qqrd2e * scale * q[i];
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.h b/src/DIELECTRIC/pppm_disp_dielectric.h
index 7412762818..27172b14af 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.h
+++ b/src/DIELECTRIC/pppm_disp_dielectric.h
@@ -33,8 +33,6 @@ class PPPMDispDielectric : public PPPMDisp {
   void slabcorr(int) override;
 
   double **efield;
-  double *phi;
-  int potflag;    // 1/0 if per-atom electrostatic potential phi is needed
 
  protected:
   void make_rho_c() override;

From 56cc9d03bdd35eaa23e0febffea6f40892a04d96 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 06:11:32 -0400
Subject: [PATCH 239/336] skip tests that are unstable on GPU

---
 unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml  | 2 +-
 unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml
index 485730531f..2c54e2a085 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:31 2022
 epsilon: 5e-13
-skip_tests:
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut/coul/cut/soft
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml
index a1e89e54c0..e3a2d37841 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml
@@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:31 2022
 epsilon: 7.5e-12
-skip_tests:
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut/coul/long/soft

From 393dbdc64046a045265a7dd93c4e17fdbc34e225 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 08:00:38 -0400
Subject: [PATCH 240/336] add missing constants to enumerators

---
 src/kspace.h | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/src/kspace.h b/src/kspace.h
index fedc477b81..86e9a29bd2 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -29,6 +29,8 @@ class KSpace : protected Pointers {
     REVERSE_RHO_ARITH,
     REVERSE_RHO_NONE,
     REVERSE_RHO_GPU,
+    REVERSE_RHO_G,
+    REVERSE_RHO_A,
     REVERSE_AD,
     REVERSE_AD_PERATOM,
     REVERSE_MU,
@@ -53,7 +55,15 @@ class KSpace : protected Pointers {
     FORWARD_IK_NONE,
     FORWARD_AD_NONE,
     FORWARD_IK_PERATOM_NONE,
-    FORWARD_AD_PERATOM_NONE
+    FORWARD_AD_PERATOM_NONE,
+    FORWARD_IK_G,
+    FORWARD_AD_G,
+    FORWARD_IK_PERATOM_G,
+    FORWARD_AD_PERATOM_G,
+    FORWARD_IK_A,
+    FORWARD_AD_A,
+    FORWARD_IK_PERATOM_A,
+    FORWARD_AD_PERATOM_A
   };
 
   double energy;    // accumulated energies

From 505d519be2c288ccee560ead451e97b7284b990e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Robert=20Mei=C3=9Fner?= <robert.meissner@tuhh.de>
Date: Thu, 10 Oct 2024 16:18:05 +0200
Subject: [PATCH 241/336] Update affiliation for ELECTRODE in package details

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

diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 43429feb03..466d4134cb 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -880,7 +880,7 @@ groups of atoms that interact with the remaining atoms as electrolyte.
 
 **Authors:** The ELECTRODE package is written and maintained by Ludwig
 Ahrens-Iwers (TUHH, Hamburg, Germany), Shern Tee (UQ, Brisbane, Australia) and
-Robert Meissner (TUHH, Hamburg, Germany).
+Robert Meissner (Helmholtz-Zentrum Hereon, Geesthacht and TUHH, Hamburg, Germany).
 
 .. versionadded:: 4May2022
 

From 766ba94396183a4cd1ce85cdc87ec7d0530980a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 13:34:24 -0400
Subject: [PATCH 242/336] use script instead of globbing to avoid entering
 commands in multiple toctrees

---
 doc/.gitignore                              |  7 ++
 doc/Makefile                                | 14 ++--
 doc/src/{angles.rst => angles.rst.in}       |  2 -
 doc/src/{bonds.rst => bonds.rst.in}         |  2 -
 doc/src/{computes.rst => computes.rst.in}   |  2 -
 doc/src/{dihedrals.rst => dihedrals.rst.in} |  2 -
 doc/src/{fixes.rst => fixes.rst.in}         |  2 -
 doc/src/{impropers.rst => impropers.rst.in} |  2 -
 doc/src/{pairs.rst => pairs.rst.in}         |  2 -
 doc/utils/make-globbed-tocs.sh              | 75 +++++++++++++++++++++
 10 files changed, 91 insertions(+), 19 deletions(-)
 rename doc/src/{angles.rst => angles.rst.in} (73%)
 rename doc/src/{bonds.rst => bonds.rst.in} (73%)
 rename doc/src/{computes.rst => computes.rst.in} (68%)
 rename doc/src/{dihedrals.rst => dihedrals.rst.in} (72%)
 rename doc/src/{fixes.rst => fixes.rst.in} (69%)
 rename doc/src/{impropers.rst => impropers.rst.in} (72%)
 rename doc/src/{pairs.rst => pairs.rst.in} (73%)
 create mode 100755 doc/utils/make-globbed-tocs.sh

diff --git a/doc/.gitignore b/doc/.gitignore
index 7c953d2432..28e583fa0b 100644
--- a/doc/.gitignore
+++ b/doc/.gitignore
@@ -17,3 +17,10 @@
 *.el
 /utils/sphinx-config/_static/mathjax
 /utils/sphinx-config/_static/polyfill.js
+/src/pairs.rst
+/src/bonds.rst
+/src/angles.rst
+/src/dihedrals.rst
+/src/impropers.rst
+/src/computes.rst
+/src/fixes.rst
diff --git a/doc/Makefile b/doc/Makefile
index f9f8336665..dda15151a7 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -83,7 +83,11 @@ $(SPHINXCONFIG)/conf.py: $(SPHINXCONFIG)/conf.py.in
 	    -e 's,@LAMMPS_PYTHON_DIR@,$(BUILDDIR)/../python,g' \
 	    -e 's,@LAMMPS_DOC_DIR@,$(BUILDDIR),g' $< > $@
 
-html: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
+globbed-tocs:
+	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
+	$(SHELL) $(BUILDDIR)/utils/make-globbed-tocs.sh $(RSTDIR)
+
+html: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@$(MAKE) $(MFLAGS) -C graphviz all
 	@(\
@@ -113,7 +117,7 @@ html: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 	@rm -rf html/PDF/.[sg]*
 	@echo "Build finished. The HTML pages are in doc/html."
 
-fasthtml: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
+fasthtml: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@$(MAKE) $(MFLAGS) -C graphviz all
 	@mkdir -p fasthtml
@@ -132,7 +136,7 @@ fasthtml: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 	@rm -rf fasthtml/PDF/.[sg]*
 	@echo "Fast HTML build finished. The HTML pages are in doc/fasthtml."
 
-spelling: xmlgen $(SPHINXCONFIG)/conf.py $(VENV) $(SPHINXCONFIG)/false_positives.txt
+spelling: xmlgen globbed-tocs $(SPHINXCONFIG)/conf.py $(VENV) $(SPHINXCONFIG)/false_positives.txt
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@(\
 		. $(VENV)/bin/activate ; \
@@ -143,7 +147,7 @@ spelling: xmlgen $(SPHINXCONFIG)/conf.py $(VENV) $(SPHINXCONFIG)/false_positives
 	)
 	@echo "Spell check finished."
 
-epub: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
+epub: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@$(MAKE) $(MFLAGS) -C graphviz all
 	@mkdir -p epub/JPG
@@ -166,7 +170,7 @@ mobi: epub
 	@ebook-convert LAMMPS.epub LAMMPS.mobi
 	@echo "Conversion finished. The MOBI manual file is created."
 
-pdf: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
+pdf: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
 	@$(MAKE) $(MFLAGS) -C graphviz all
 	@if [ "$(HAS_PDFLATEX)" == "NO" ] ; then echo "PDFLaTeX or latexmk were not found! Please check README for further instructions" 1>&2; exit 1; fi
diff --git a/doc/src/angles.rst b/doc/src/angles.rst.in
similarity index 73%
rename from doc/src/angles.rst
rename to doc/src/angles.rst.in
index c940689d4d..2bf3afc768 100644
--- a/doc/src/angles.rst
+++ b/doc/src/angles.rst.in
@@ -3,6 +3,4 @@ Angle Styles
 
 .. toctree::
    :maxdepth: 1
-   :glob:
 
-   angle_*
diff --git a/doc/src/bonds.rst b/doc/src/bonds.rst.in
similarity index 73%
rename from doc/src/bonds.rst
rename to doc/src/bonds.rst.in
index 4118e153e9..c66e61ace6 100644
--- a/doc/src/bonds.rst
+++ b/doc/src/bonds.rst.in
@@ -3,6 +3,4 @@ Bond Styles
 
 .. toctree::
    :maxdepth: 1
-   :glob:
 
-   bond_*
diff --git a/doc/src/computes.rst b/doc/src/computes.rst.in
similarity index 68%
rename from doc/src/computes.rst
rename to doc/src/computes.rst.in
index 8d53b6cf06..9ba0e61576 100644
--- a/doc/src/computes.rst
+++ b/doc/src/computes.rst.in
@@ -3,6 +3,4 @@ Computes
 
 .. toctree::
    :maxdepth: 1
-   :glob:
 
-   compute_*
diff --git a/doc/src/dihedrals.rst b/doc/src/dihedrals.rst.in
similarity index 72%
rename from doc/src/dihedrals.rst
rename to doc/src/dihedrals.rst.in
index f56e323427..f2818afb17 100644
--- a/doc/src/dihedrals.rst
+++ b/doc/src/dihedrals.rst.in
@@ -3,6 +3,4 @@ Dihedral Styles
 
 .. toctree::
    :maxdepth: 1
-   :glob:
 
-   dihedral_*
diff --git a/doc/src/fixes.rst b/doc/src/fixes.rst.in
similarity index 69%
rename from doc/src/fixes.rst
rename to doc/src/fixes.rst.in
index eb0215e310..825f278729 100644
--- a/doc/src/fixes.rst
+++ b/doc/src/fixes.rst.in
@@ -3,6 +3,4 @@ Fixes
 
 .. toctree::
    :maxdepth: 1
-   :glob:
 
-   fix_*
diff --git a/doc/src/impropers.rst b/doc/src/impropers.rst.in
similarity index 72%
rename from doc/src/impropers.rst
rename to doc/src/impropers.rst.in
index a6653fde7d..2ca1e8cf3c 100644
--- a/doc/src/impropers.rst
+++ b/doc/src/impropers.rst.in
@@ -3,6 +3,4 @@ Improper Styles
 
 .. toctree::
    :maxdepth: 1
-   :glob:
 
-   improper_*
diff --git a/doc/src/pairs.rst b/doc/src/pairs.rst.in
similarity index 73%
rename from doc/src/pairs.rst
rename to doc/src/pairs.rst.in
index b764c74cc7..7ae581382e 100644
--- a/doc/src/pairs.rst
+++ b/doc/src/pairs.rst.in
@@ -3,6 +3,4 @@ Pair Styles
 
 .. toctree::
    :maxdepth: 1
-   :glob:
 
-   pair_*
diff --git a/doc/utils/make-globbed-tocs.sh b/doc/utils/make-globbed-tocs.sh
new file mode 100755
index 0000000000..29c53cacb3
--- /dev/null
+++ b/doc/utils/make-globbed-tocs.sh
@@ -0,0 +1,75 @@
+#!/bin/bash
+# script to emulate globbed toctrees that allows to skip files that were entered already elsewhere
+
+if [ $# != 1 ]
+then
+    echo "Usage: $0 <rstdir>"
+    exit 1
+fi
+
+RSTDIR="$1"
+TMPNAM=${RANDOM}
+TMPDIR=${TMPDIR-/tmp}
+
+# pairs.rst
+cp ${RSTDIR}/pairs.rst.in ${TMPDIR}/${TMPNAM}.pairs.rst
+for f in $(echo ${RSTDIR}/pair_*.rst | sed -e "s@${RSTDIR}/@@g" -e 's@\.rst@@g' -e 's@pair_\(coeff\|modify\|style\|write\)@@g' | sort )
+do \
+    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.pairs.rst
+done
+cmp -s ${TMPDIR}/${TMPNAM}.pairs.rst ${RSTDIR}/pairs.rst || mv -vf ${TMPDIR}/${TMPNAM}.pairs.rst ${RSTDIR}/pairs.rst
+rm -f  ${TMPDIR}/${TMPNAM}.pairs.rst
+
+# bonds.rst
+cp ${RSTDIR}/bonds.rst.in ${TMPDIR}/${TMPNAM}.bonds.rst
+for f in $(echo ${RSTDIR}/bond_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@bond_\(coeff\|modify\|style\|write\)@@g' | sort )
+do \
+    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.bonds.rst
+done
+cmp -s ${TMPDIR}/${TMPNAM}.bonds.rst ${RSTDIR}/bonds.rst || mv -vf ${TMPDIR}/${TMPNAM}.bonds.rst ${RSTDIR}/bonds.rst
+rm -f  ${TMPDIR}/${TMPNAM}.bonds.rst
+
+# angles.rst
+cp ${RSTDIR}/angles.rst.in ${TMPDIR}/${TMPNAM}.angles.rst
+for f in $(echo ${RSTDIR}/angle_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@angle_\(coeff\|modify\|style\|write\)@@g' | sort )
+do \
+    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.angles.rst
+done
+cmp -s ${TMPDIR}/${TMPNAM}.angles.rst ${RSTDIR}/angles.rst || mv -vf ${TMPDIR}/${TMPNAM}.angles.rst ${RSTDIR}/angles.rst
+rm -f  ${TMPDIR}/${TMPNAM}.angles.rst
+
+# dihedrals.rst
+cp ${RSTDIR}/dihedrals.rst.in ${TMPDIR}/${TMPNAM}.dihedrals.rst
+for f in $(echo ${RSTDIR}/dihedral_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@dihedral_\(coeff\|modify\|style\|write\)@@g' | sort )
+do \
+    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.dihedrals.rst
+done
+cmp -s ${TMPDIR}/${TMPNAM}.dihedrals.rst ${RSTDIR}/dihedrals.rst || mv -vf ${TMPDIR}/${TMPNAM}.dihedrals.rst ${RSTDIR}/dihedrals.rst
+rm -f  ${TMPDIR}/${TMPNAM}.dihedrals.rst
+
+# impropers.rst
+cp ${RSTDIR}/impropers.rst.in ${TMPDIR}/${TMPNAM}.impropers.rst
+for f in $(echo ${RSTDIR}/improper_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@improper_\(coeff\|modify\|style\|write\)@@g' | sort )
+do \
+    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.impropers.rst
+done
+cmp -s ${TMPDIR}/${TMPNAM}.impropers.rst ${RSTDIR}/impropers.rst || mv -vf ${TMPDIR}/${TMPNAM}.impropers.rst ${RSTDIR}/impropers.rst
+rm -f  ${TMPDIR}/${TMPNAM}.impropers.rst
+
+# computes.rst
+cp ${RSTDIR}/computes.rst.in ${TMPDIR}/${TMPNAM}.computes.rst
+for f in $(echo ${RSTDIR}/compute_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@compute_modify@@g' | sort )
+do \
+    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.computes.rst
+done
+cmp -s ${TMPDIR}/${TMPNAM}.computes.rst ${RSTDIR}/computes.rst || mv -vf ${TMPDIR}/${TMPNAM}.computes.rst ${RSTDIR}/computes.rst
+rm -f  ${TMPDIR}/${TMPNAM}.computes.rst
+
+# fixs.rst
+cp ${RSTDIR}/fixes.rst.in ${TMPDIR}/${TMPNAM}.fixes.rst
+for f in $(echo ${RSTDIR}/fix_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@fix_\(modify\|modify_atc_commands\)@@g' | sort )
+do \
+    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.fixes.rst
+done
+cmp -s ${TMPDIR}/${TMPNAM}.fixes.rst ${RSTDIR}/fixes.rst || mv -vf ${TMPDIR}/${TMPNAM}.fixes.rst ${RSTDIR}/fixes.rst
+rm -f  ${TMPDIR}/${TMPNAM}.fixes.rst

From 9835adcbfc3575cd38c92e8a7ea15f95a0059a31 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 13:34:53 -0400
Subject: [PATCH 243/336] allow use of Sphinx version 8.x as interface with
 breathe seems to have been updated

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 6787b9d682..4b9e1a4e48 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,4 +1,4 @@
-Sphinx >= 5.3.0, <7.5
+Sphinx >= 5.3.0, <9.0
 sphinxcontrib-spelling
 sphinxcontrib-jquery
 sphinx-design

From 7693e9682898fb9f2d29a325d411f8d18da25141 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 17:24:23 -0400
Subject: [PATCH 244/336] change globbed toc script from bash to python

---
 doc/Makefile                   |   3 +-
 doc/src/angles.rst.in          |   6 --
 doc/src/bonds.rst.in           |   6 --
 doc/src/computes.rst.in        |   6 --
 doc/src/dihedrals.rst.in       |   6 --
 doc/src/fixes.rst.in           |   6 --
 doc/src/impropers.rst.in       |   6 --
 doc/src/pairs.rst.in           |   6 --
 doc/utils/make-globbed-tocs.py | 120 +++++++++++++++++++++++++++++++++
 doc/utils/make-globbed-tocs.sh |  75 ---------------------
 10 files changed, 121 insertions(+), 119 deletions(-)
 delete mode 100644 doc/src/angles.rst.in
 delete mode 100644 doc/src/bonds.rst.in
 delete mode 100644 doc/src/computes.rst.in
 delete mode 100644 doc/src/dihedrals.rst.in
 delete mode 100644 doc/src/fixes.rst.in
 delete mode 100644 doc/src/impropers.rst.in
 delete mode 100644 doc/src/pairs.rst.in
 create mode 100644 doc/utils/make-globbed-tocs.py
 delete mode 100755 doc/utils/make-globbed-tocs.sh

diff --git a/doc/Makefile b/doc/Makefile
index dda15151a7..d26e6020a6 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -84,8 +84,7 @@ $(SPHINXCONFIG)/conf.py: $(SPHINXCONFIG)/conf.py.in
 	    -e 's,@LAMMPS_DOC_DIR@,$(BUILDDIR),g' $< > $@
 
 globbed-tocs:
-	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
-	$(SHELL) $(BUILDDIR)/utils/make-globbed-tocs.sh $(RSTDIR)
+	$(PYTHON) $(BUILDDIR)/utils/make-globbed-tocs.py -d $(RSTDIR)
 
 html: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 	@if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi
diff --git a/doc/src/angles.rst.in b/doc/src/angles.rst.in
deleted file mode 100644
index 2bf3afc768..0000000000
--- a/doc/src/angles.rst.in
+++ /dev/null
@@ -1,6 +0,0 @@
-Angle Styles
-############
-
-.. toctree::
-   :maxdepth: 1
-
diff --git a/doc/src/bonds.rst.in b/doc/src/bonds.rst.in
deleted file mode 100644
index c66e61ace6..0000000000
--- a/doc/src/bonds.rst.in
+++ /dev/null
@@ -1,6 +0,0 @@
-Bond Styles
-###########
-
-.. toctree::
-   :maxdepth: 1
-
diff --git a/doc/src/computes.rst.in b/doc/src/computes.rst.in
deleted file mode 100644
index 9ba0e61576..0000000000
--- a/doc/src/computes.rst.in
+++ /dev/null
@@ -1,6 +0,0 @@
-Computes
-########
-
-.. toctree::
-   :maxdepth: 1
-
diff --git a/doc/src/dihedrals.rst.in b/doc/src/dihedrals.rst.in
deleted file mode 100644
index f2818afb17..0000000000
--- a/doc/src/dihedrals.rst.in
+++ /dev/null
@@ -1,6 +0,0 @@
-Dihedral Styles
-###############
-
-.. toctree::
-   :maxdepth: 1
-
diff --git a/doc/src/fixes.rst.in b/doc/src/fixes.rst.in
deleted file mode 100644
index 825f278729..0000000000
--- a/doc/src/fixes.rst.in
+++ /dev/null
@@ -1,6 +0,0 @@
-Fixes
-#####
-
-.. toctree::
-   :maxdepth: 1
-
diff --git a/doc/src/impropers.rst.in b/doc/src/impropers.rst.in
deleted file mode 100644
index 2ca1e8cf3c..0000000000
--- a/doc/src/impropers.rst.in
+++ /dev/null
@@ -1,6 +0,0 @@
-Improper Styles
-###############
-
-.. toctree::
-   :maxdepth: 1
-
diff --git a/doc/src/pairs.rst.in b/doc/src/pairs.rst.in
deleted file mode 100644
index 7ae581382e..0000000000
--- a/doc/src/pairs.rst.in
+++ /dev/null
@@ -1,6 +0,0 @@
-Pair Styles
-###########
-
-.. toctree::
-   :maxdepth: 1
-
diff --git a/doc/utils/make-globbed-tocs.py b/doc/utils/make-globbed-tocs.py
new file mode 100644
index 0000000000..bd0062adbe
--- /dev/null
+++ b/doc/utils/make-globbed-tocs.py
@@ -0,0 +1,120 @@
+#!/usr/bin/env python3
+
+"""
+Script to emulate globbed toctrees with the added feature
+to avoid adding files that are already included elsewhere.
+"""
+
+import os, re
+import filecmp
+import tempfile
+import shutil
+from glob import glob
+from argparse import ArgumentParser
+
+LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
+
+parser = ArgumentParser(prog='make-globbed-tocs.py',
+                        description="Create toctree files from patterns with exclusions")
+parser.add_argument("-v", "--verbose", action='store_true', help="Enable verbose output")
+parser.add_argument("-d", "--doc", help="Path to LAMMPS documentation sources")
+
+args = parser.parse_args()
+verbose = args.verbose
+if args.doc:
+    docsrc = os.path.realpath(args.doc)
+else:
+    docsrc = os.path.join(LAMMPS_DIR, 'doc', 'src')
+
+if not os.path.isdir(docsrc):
+    sys.exit(f"LAMMPS manual source dir {docsrc} does not exist")
+
+def glob_tocfile(style, name, head, exclude):
+
+    newname = None
+    exclude_re = re.compile(exclude)
+    if verbose: print("Processing style ", style)
+    with tempfile.NamedTemporaryFile(prefix=style + '.', delete=False) as f:
+        newname = f.name
+        if verbose: print("Temporary file: ", newname)
+        f.write(head.encode('utf-8'))
+        for doc in sorted(glob(os.path.join(docsrc, style + '_*.rst'))):
+            d,e = os.path.splitext(os.path.basename(doc))
+            if exclude_re.match(d):
+                if verbose: print("skipping file ", d)
+                continue
+            if verbose: print("processing file ", d)
+            f.write(("   " + d + "\n").encode('utf-8'))
+
+    oldname = os.path.join(docsrc, name)
+    if os.path.exists(oldname) and filecmp.cmp(newname, oldname, shallow=False):
+        print("File ", name, " is unchanged")
+        os.remove(newname)
+    else:
+        print("Overwriting file ", name, " with new version")
+        shutil.move(newname, os.path.join(docsrc, name))
+
+##################################
+
+pair_head = """Pair Styles
+###########
+
+.. toctree::
+   :maxdepth: 1
+
+"""
+glob_tocfile('pair', 'pairs.rst', pair_head, r"pair_(coeff|modify|style|write)")
+
+bond_head = """Bond Styles
+###########
+
+.. toctree::
+   :maxdepth: 1
+
+"""
+glob_tocfile('bond', 'bonds.rst', bond_head, r"bond_(coeff|modify|style|write)")
+
+angle_head = """Angle Styles
+############
+
+.. toctree::
+   :maxdepth: 1
+
+"""
+glob_tocfile('angle', 'angles.rst', angle_head, r"angle_(coeff|modify|style|write)")
+
+dihedral_head = """Dihedral Styles
+###############
+
+.. toctree::
+   :maxdepth: 1
+
+"""
+glob_tocfile('dihedral', 'dihedrals.rst', dihedral_head, r"dihedral_(coeff|modify|style|write)")
+
+improper_head = """Improper Styles
+###############
+
+.. toctree::
+   :maxdepth: 1
+
+"""
+glob_tocfile('improper', 'impropers.rst', improper_head, r"improper_(coeff|modify|style|write)")
+
+compute_head = """Compute Styles
+###############
+
+.. toctree::
+   :maxdepth: 1
+
+"""
+glob_tocfile('compute', 'computes.rst', compute_head, r"compute_modify")
+
+fix_head = """Fix Styles
+##########
+
+.. toctree::
+   :maxdepth: 1
+
+"""
+glob_tocfile('fix', 'fixes.rst', fix_head, r"fix_modify(|_atc_commands)")
diff --git a/doc/utils/make-globbed-tocs.sh b/doc/utils/make-globbed-tocs.sh
deleted file mode 100755
index 29c53cacb3..0000000000
--- a/doc/utils/make-globbed-tocs.sh
+++ /dev/null
@@ -1,75 +0,0 @@
-#!/bin/bash
-# script to emulate globbed toctrees that allows to skip files that were entered already elsewhere
-
-if [ $# != 1 ]
-then
-    echo "Usage: $0 <rstdir>"
-    exit 1
-fi
-
-RSTDIR="$1"
-TMPNAM=${RANDOM}
-TMPDIR=${TMPDIR-/tmp}
-
-# pairs.rst
-cp ${RSTDIR}/pairs.rst.in ${TMPDIR}/${TMPNAM}.pairs.rst
-for f in $(echo ${RSTDIR}/pair_*.rst | sed -e "s@${RSTDIR}/@@g" -e 's@\.rst@@g' -e 's@pair_\(coeff\|modify\|style\|write\)@@g' | sort )
-do \
-    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.pairs.rst
-done
-cmp -s ${TMPDIR}/${TMPNAM}.pairs.rst ${RSTDIR}/pairs.rst || mv -vf ${TMPDIR}/${TMPNAM}.pairs.rst ${RSTDIR}/pairs.rst
-rm -f  ${TMPDIR}/${TMPNAM}.pairs.rst
-
-# bonds.rst
-cp ${RSTDIR}/bonds.rst.in ${TMPDIR}/${TMPNAM}.bonds.rst
-for f in $(echo ${RSTDIR}/bond_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@bond_\(coeff\|modify\|style\|write\)@@g' | sort )
-do \
-    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.bonds.rst
-done
-cmp -s ${TMPDIR}/${TMPNAM}.bonds.rst ${RSTDIR}/bonds.rst || mv -vf ${TMPDIR}/${TMPNAM}.bonds.rst ${RSTDIR}/bonds.rst
-rm -f  ${TMPDIR}/${TMPNAM}.bonds.rst
-
-# angles.rst
-cp ${RSTDIR}/angles.rst.in ${TMPDIR}/${TMPNAM}.angles.rst
-for f in $(echo ${RSTDIR}/angle_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@angle_\(coeff\|modify\|style\|write\)@@g' | sort )
-do \
-    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.angles.rst
-done
-cmp -s ${TMPDIR}/${TMPNAM}.angles.rst ${RSTDIR}/angles.rst || mv -vf ${TMPDIR}/${TMPNAM}.angles.rst ${RSTDIR}/angles.rst
-rm -f  ${TMPDIR}/${TMPNAM}.angles.rst
-
-# dihedrals.rst
-cp ${RSTDIR}/dihedrals.rst.in ${TMPDIR}/${TMPNAM}.dihedrals.rst
-for f in $(echo ${RSTDIR}/dihedral_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@dihedral_\(coeff\|modify\|style\|write\)@@g' | sort )
-do \
-    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.dihedrals.rst
-done
-cmp -s ${TMPDIR}/${TMPNAM}.dihedrals.rst ${RSTDIR}/dihedrals.rst || mv -vf ${TMPDIR}/${TMPNAM}.dihedrals.rst ${RSTDIR}/dihedrals.rst
-rm -f  ${TMPDIR}/${TMPNAM}.dihedrals.rst
-
-# impropers.rst
-cp ${RSTDIR}/impropers.rst.in ${TMPDIR}/${TMPNAM}.impropers.rst
-for f in $(echo ${RSTDIR}/improper_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@improper_\(coeff\|modify\|style\|write\)@@g' | sort )
-do \
-    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.impropers.rst
-done
-cmp -s ${TMPDIR}/${TMPNAM}.impropers.rst ${RSTDIR}/impropers.rst || mv -vf ${TMPDIR}/${TMPNAM}.impropers.rst ${RSTDIR}/impropers.rst
-rm -f  ${TMPDIR}/${TMPNAM}.impropers.rst
-
-# computes.rst
-cp ${RSTDIR}/computes.rst.in ${TMPDIR}/${TMPNAM}.computes.rst
-for f in $(echo ${RSTDIR}/compute_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@compute_modify@@g' | sort )
-do \
-    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.computes.rst
-done
-cmp -s ${TMPDIR}/${TMPNAM}.computes.rst ${RSTDIR}/computes.rst || mv -vf ${TMPDIR}/${TMPNAM}.computes.rst ${RSTDIR}/computes.rst
-rm -f  ${TMPDIR}/${TMPNAM}.computes.rst
-
-# fixs.rst
-cp ${RSTDIR}/fixes.rst.in ${TMPDIR}/${TMPNAM}.fixes.rst
-for f in $(echo ${RSTDIR}/fix_*.rst | sed -e "s@${RSTDIR}/@@g" -e "s@\\.rst@@g" -e 's@fix_\(modify\|modify_atc_commands\)@@g' | sort )
-do \
-    echo "   $f" >>  ${TMPDIR}/${TMPNAM}.fixes.rst
-done
-cmp -s ${TMPDIR}/${TMPNAM}.fixes.rst ${RSTDIR}/fixes.rst || mv -vf ${TMPDIR}/${TMPNAM}.fixes.rst ${RSTDIR}/fixes.rst
-rm -f  ${TMPDIR}/${TMPNAM}.fixes.rst

From 49a850c8aa06f8773e0bd2523bc1e90623952ff4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 17:25:05 -0400
Subject: [PATCH 245/336] add cmake support for make-globbed-toc

---
 cmake/Modules/Documentation.cmake | 1 +
 1 file changed, 1 insertion(+)

diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake
index 7b8f4a5ba0..dfaf7bdb39 100644
--- a/cmake/Modules/Documentation.cmake
+++ b/cmake/Modules/Documentation.cmake
@@ -110,6 +110,7 @@ if(BUILD_DOC)
   add_custom_command(
     OUTPUT html
     DEPENDS ${DOC_SOURCES} ${DOCENV_DEPS} ${DOXYGEN_XML_DIR}/index.xml ${BUILD_DOC_CONFIG_FILE}
+    COMMAND ${Python3_EXECUTABLE} ${LAMMPS_DOC_DIR}/utils/make-globbed-tocs.py -d ${LAMMPS_DOC_DIR}/src
     COMMAND Sphinx::sphinx-build ${SPHINX_EXTRA_OPTS} -b html -c ${DOC_BUILD_DIR} -d ${DOC_BUILD_DIR}/doctrees ${LAMMPS_DOC_DIR}/src ${DOC_BUILD_DIR}/html
     COMMAND ${CMAKE_COMMAND} -E create_symlink Manual.html ${DOC_BUILD_DIR}/html/index.html
     COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src/PDF ${DOC_BUILD_DIR}/html/PDF

From 9adf51f18eaa178cdb6e7d9240f8a93a68f56d23 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Oct 2024 17:29:33 -0400
Subject: [PATCH 246/336] ignore python wheel build folder

---
 doc/utils/converters/.gitignore | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/utils/converters/.gitignore b/doc/utils/converters/.gitignore
index 11041c7834..cd3cd53819 100644
--- a/doc/utils/converters/.gitignore
+++ b/doc/utils/converters/.gitignore
@@ -1 +1,2 @@
 *.egg-info
+/build

From aeeacf04428ea657a0ca1bb3e68f8e24cef8713a Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:42:01 +0200
Subject: [PATCH 247/336] Update extract of bond_class2.cpp

---
 src/CLASS2/bond_class2.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp
index 8c5d8159bf..da1e8199e0 100644
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@@ -242,6 +242,9 @@ void BondClass2::born_matrix(int type, double rsq, int /*i*/, int /*j*/, double
 void *BondClass2::extract(const char *str, int &dim)
 {
   dim = 1;
+  if (strcmp(str, "k2") == 0) return (void *) k2;
+  if (strcmp(str, "k3") == 0) return (void *) k3;
+  if (strcmp(str, "k4") == 0) return (void *) k4;
   if (strcmp(str,"r0")==0) return (void*) r0;
   return nullptr;
 }

From 852c46ba0ea12ba9e75296902ac045079d282213 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:47:30 +0200
Subject: [PATCH 248/336] add extract() function to angle_class2_p6.h

---
 src/MOFFF/angle_class2_p6.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/MOFFF/angle_class2_p6.h b/src/MOFFF/angle_class2_p6.h
index 13c164e9be..da55eb2e8e 100644
--- a/src/MOFFF/angle_class2_p6.h
+++ b/src/MOFFF/angle_class2_p6.h
@@ -35,6 +35,7 @@ class AngleClass2P6 : public Angle {
   void read_restart(FILE *) override;
   void write_data(FILE *) override;
   double single(int, int, int, int) override;
+  void *extract(const char *, int &) override;
 
  protected:
   double *theta0, *k2, *k3, *k4, *k5, *k6;

From 1db92ad34b2db960fd02e97c63a0572590cf665f Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:48:19 +0200
Subject: [PATCH 249/336] add extract() function to  angle_class2_p6.cpp

---
 src/MOFFF/angle_class2_p6.cpp | 16 ++++++++++++++++
 1 file changed, 16 insertions(+)

diff --git a/src/MOFFF/angle_class2_p6.cpp b/src/MOFFF/angle_class2_p6.cpp
index 39dec0d9d6..f2667fb17b 100644
--- a/src/MOFFF/angle_class2_p6.cpp
+++ b/src/MOFFF/angle_class2_p6.cpp
@@ -487,3 +487,19 @@ double AngleClass2P6::single(int type, int i1, int i2, int i3)
 
   return energy;
 }
+
+/* ----------------------------------------------------------------------
+   return ptr to internal members upon request
+------------------------------------------------------------------------ */
+
+void *AngleClass2P6::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str, "k2") == 0) return (void *) k2;
+  if (strcmp(str, "k3") == 0) return (void *) k3;
+  if (strcmp(str, "k4") == 0) return (void *) k4;
+  if (strcmp(str, "k5") == 0) return (void *) k5;
+  if (strcmp(str, "k6") == 0) return (void *) k6;
+  if (strcmp(str, "theta0") == 0) return (void *) theta0;
+  return nullptr;
+}

From 81ac3bbaf62f95d4f9692e143d71a6d8f46ce6a6 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:49:13 +0200
Subject: [PATCH 250/336] add extract() function to angle_cosine_buck6d.h

---
 src/MOFFF/angle_cosine_buck6d.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/MOFFF/angle_cosine_buck6d.h b/src/MOFFF/angle_cosine_buck6d.h
index 4821d4c1c9..b68f5c9046 100644
--- a/src/MOFFF/angle_cosine_buck6d.h
+++ b/src/MOFFF/angle_cosine_buck6d.h
@@ -36,6 +36,7 @@ class AngleCosineBuck6d : public Angle {
   void read_restart(FILE *) override;
   void write_data(FILE *) override;
   double single(int, int, int, int) override;
+  void *extract(const char *, int &) override;
 
  protected:
   double *k, *th0;

From 87737c1a47c1c916d53a67603830d5fe07af7868 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:49:45 +0200
Subject: [PATCH 251/336] add extract() function to angle_cosine_buck6d.cpp

---
 src/MOFFF/angle_cosine_buck6d.cpp | 13 +++++++++++++
 1 file changed, 13 insertions(+)

diff --git a/src/MOFFF/angle_cosine_buck6d.cpp b/src/MOFFF/angle_cosine_buck6d.cpp
index 0ab9cbbf1f..e1f5f54bf6 100644
--- a/src/MOFFF/angle_cosine_buck6d.cpp
+++ b/src/MOFFF/angle_cosine_buck6d.cpp
@@ -383,3 +383,16 @@ double AngleCosineBuck6d::single(int type, int i1, int i2, int i3)
 
   return k[type]*(1.0+cos(tk));
 }
+
+/* ----------------------------------------------------------------------
+   return ptr to internal members upon request
+------------------------------------------------------------------------ */
+
+void *AngleCosineBuck6d::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str, "k") == 0) return (void *) k;
+  if (strcmp(str, "multiplicity") == 0) return (void *) multiplicity;
+  if (strcmp(str, "th0") == 0) return (void *) th0;
+  return nullptr;
+}

From b5386d714e83fe40b27815592d1c0c6a5a2248f6 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:51:14 +0200
Subject: [PATCH 252/336] Update extract() function to bond_morse.cpp

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

diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp
index b7020b0441..b0e19c359c 100644
--- a/src/MOLECULE/bond_morse.cpp
+++ b/src/MOLECULE/bond_morse.cpp
@@ -227,6 +227,8 @@ void BondMorse::born_matrix(int type, double rsq, int /*i*/, int /*j*/, double &
 void *BondMorse::extract(const char *str, int &dim)
 {
   dim = 1;
+  if (strcmp(str, "d0") == 0) return (void *) d0;
+  if (strcmp(str, "alpha") == 0) return (void *) alpha;
   if (strcmp(str, "r0") == 0) return (void *) r0;
   return nullptr;
 }

From 4766ddbede8106a1f0930c2f941fa2504eea1124 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:52:21 +0200
Subject: [PATCH 253/336] Update bond_nonlinear.cpp

---
 src/EXTRA-MOLECULE/bond_nonlinear.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/EXTRA-MOLECULE/bond_nonlinear.cpp b/src/EXTRA-MOLECULE/bond_nonlinear.cpp
index a2955b7d2e..32de7276d2 100644
--- a/src/EXTRA-MOLECULE/bond_nonlinear.cpp
+++ b/src/EXTRA-MOLECULE/bond_nonlinear.cpp
@@ -228,6 +228,7 @@ void BondNonlinear::born_matrix(int type, double rsq, int /*i*/, int /*j*/, doub
 void *BondNonlinear::extract(const char *str, int &dim)
 {
   dim = 1;
+  if (strcmp(str,"lamda")==0) return (void*) lamda;
   if (strcmp(str,"epsilon")==0) return (void*) epsilon;
   if (strcmp(str,"r0")==0) return (void*) r0;
   return nullptr;

From 44625312ea309672bb475763094a6314e193af22 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:53:02 +0200
Subject: [PATCH 254/336] add extract() function to angle_gaussian.h

---
 src/EXTRA-MOLECULE/angle_gaussian.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/EXTRA-MOLECULE/angle_gaussian.h b/src/EXTRA-MOLECULE/angle_gaussian.h
index 305565b032..1652a1948d 100644
--- a/src/EXTRA-MOLECULE/angle_gaussian.h
+++ b/src/EXTRA-MOLECULE/angle_gaussian.h
@@ -35,6 +35,7 @@ class AngleGaussian : public Angle {
   void read_restart(FILE *) override;
   void write_data(FILE *) override;
   double single(int, int, int, int) override;
+  void *extract(const char *, int &) override;
 
  protected:
   int *nterms;

From 732ef6bd44e8e234a3f7e7031882ce968fc0f4c5 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:53:45 +0200
Subject: [PATCH 255/336] add extract() function to angle_gaussian.cpp

---
 src/EXTRA-MOLECULE/angle_gaussian.cpp | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/src/EXTRA-MOLECULE/angle_gaussian.cpp b/src/EXTRA-MOLECULE/angle_gaussian.cpp
index 7290cb70cc..a5d469559f 100644
--- a/src/EXTRA-MOLECULE/angle_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/angle_gaussian.cpp
@@ -352,3 +352,14 @@ double AngleGaussian::single(int type, int i1, int i2, int i3)
   if (sum_g_i < SMALL) sum_g_i = SMALL;
   return -(force->boltz * angle_temperature[type]) * log(sum_g_i);
 }
+
+/* ---------------------------------------------------------------------- */
+
+void *AngleGaussian::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"alpha") == 0) return (void *) alpha;
+  if (strcmp(str,"width") == 0) return (void *) width;
+  if (strcmp(str,"theta0") == 0) return (void *) theta0;
+  return nullptr;
+}

From 7da8434d5bd83b8c848b36a94e36d0878354f8e9 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:54:24 +0200
Subject: [PATCH 256/336] add extract() function to bond_gaussian.h

---
 src/EXTRA-MOLECULE/bond_gaussian.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/EXTRA-MOLECULE/bond_gaussian.h b/src/EXTRA-MOLECULE/bond_gaussian.h
index e466df47d4..d420d81949 100644
--- a/src/EXTRA-MOLECULE/bond_gaussian.h
+++ b/src/EXTRA-MOLECULE/bond_gaussian.h
@@ -36,6 +36,7 @@ class BondGaussian : public Bond {
   void write_data(FILE *) override;
   double single(int, double, int, int, double &) override;
   void born_matrix(int, double, int, int, double &, double &) override;
+  void *extract(const char *, int &) override;
 
  protected:
   int *nterms;

From b619cce773862b2923b6204dc0e8127f05b221d1 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:54:56 +0200
Subject: [PATCH 257/336] add extract() function to bond_gaussian.cpp

---
 src/EXTRA-MOLECULE/bond_gaussian.cpp | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/src/EXTRA-MOLECULE/bond_gaussian.cpp b/src/EXTRA-MOLECULE/bond_gaussian.cpp
index 9a8546e278..2ed9e06799 100644
--- a/src/EXTRA-MOLECULE/bond_gaussian.cpp
+++ b/src/EXTRA-MOLECULE/bond_gaussian.cpp
@@ -337,3 +337,14 @@ void BondGaussian::born_matrix(int type, double rsq, int /*i*/, int /*j*/, doubl
 
   du2 = - (force->boltz * bond_temperature[type]) * numerator / denominator;
 }
+
+/* ---------------------------------------------------------------------- */
+
+void *BondGaussian::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"alpha") == 0) return (void *) alpha;
+  if (strcmp(str,"width") == 0) return (void *) width;
+  if (strcmp(str,"r0") == 0) return (void *) r0;
+  return nullptr;
+}

From c8241dcab6bb07a1c92f5e8fad1397aaddcf538d Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:58:32 +0200
Subject: [PATCH 258/336] unit test for extract() in  angle-class2_p6.yaml

---
 unittest/force-styles/tests/angle-class2_p6.yaml | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/angle-class2_p6.yaml b/unittest/force-styles/tests/angle-class2_p6.yaml
index 065b3cb348..47c82e2925 100644
--- a/unittest/force-styles/tests/angle-class2_p6.yaml
+++ b/unittest/force-styles/tests/angle-class2_p6.yaml
@@ -23,7 +23,13 @@ angle_coeff: ! |
   3  ba  10.0 10.0 1.5 1.5
   4  ba   0.0 20.0 1.5 1.5
 equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
-extract: ! ""
+extract: ! |
+  k2 1
+  k3 1
+  k4 1
+  k5 1
+  k6 1
+  theta0 1
 natoms: 29
 init_energy: 46.44080287964778
 init_stress: ! |2-

From 8bc89ef8a7c8a6533e706e948cb6a2915e72d132 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 10:59:29 +0200
Subject: [PATCH 259/336] unit test for extract() in bond-class2.yaml

---
 unittest/force-styles/tests/bond-class2.yaml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/unittest/force-styles/tests/bond-class2.yaml b/unittest/force-styles/tests/bond-class2.yaml
index 42c73346a6..8ee724e5e4 100644
--- a/unittest/force-styles/tests/bond-class2.yaml
+++ b/unittest/force-styles/tests/bond-class2.yaml
@@ -18,6 +18,9 @@ bond_coeff: ! |
   5 0.97   532.50 -1282.90  2004.76
 equilibrium: 5 1.42 1.1 1.3 1.2 0.97
 extract: ! |
+  k2 1
+  k3 1
+  k4 1
   r0 1
 natoms: 29
 init_energy: 26.429859642132705

From 856fd9d97745d63e22f989570dfe566f154b40b0 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 11:01:57 +0200
Subject: [PATCH 260/336] unit test for extract() in  bond-morse.yaml

---
 unittest/force-styles/tests/bond-morse.yaml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/unittest/force-styles/tests/bond-morse.yaml b/unittest/force-styles/tests/bond-morse.yaml
index d17e1db97e..f56662efd6 100644
--- a/unittest/force-styles/tests/bond-morse.yaml
+++ b/unittest/force-styles/tests/bond-morse.yaml
@@ -18,6 +18,8 @@ bond_coeff: ! |
   5 7000.0 0.3 1.0
 equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! |
+  d0 1
+  alpha 1
   r0 1
 natoms: 29
 init_energy: 5.607154540709207

From 391f55b377ba9d59162bed29a006b2e137910c23 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 11:02:55 +0200
Subject: [PATCH 261/336] unit test for extract() in  bond-nonlinear.yaml

---
 unittest/force-styles/tests/bond-nonlinear.yaml | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/bond-nonlinear.yaml b/unittest/force-styles/tests/bond-nonlinear.yaml
index ae52190dd9..995d39425f 100644
--- a/unittest/force-styles/tests/bond-nonlinear.yaml
+++ b/unittest/force-styles/tests/bond-nonlinear.yaml
@@ -17,7 +17,10 @@ bond_coeff: ! |
   4 650.0 1.2 1.4
   5 450.0 1.0 1.1
 equilibrium: 5 1.5 1.1 1.3 1.2 1
-extract: ! ""
+extract: ! |
+  lamda 1
+  epsilon 1
+  r0 1
 natoms: 29
 init_energy: 1.9451728032820943
 init_stress: ! |-

From 6d30557ec21d245dd51958c3730b33043b1f77b8 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 11:08:32 +0200
Subject: [PATCH 262/336] Update partially fix_adapt.rst

---
 doc/src/fix_adapt.rst | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index 7eaf1081f3..e322b167a6 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -323,7 +323,7 @@ If :doc:`bond_style hybrid <bond_hybrid>` is used, *bstyle* should be a
 sub-style name. The bond styles that currently work with fix adapt are:
 
 +-----------------------------------------------------+---------------------------+------------+
-| :doc:`class2 <bond_class2>`                         | r0                        | type bonds |
+| :doc:`class2 <bond_class2>`                         | k2,k3,k4,r0               | type bonds |
 +-----------------------------------------------------+---------------------------+------------+
 | :doc:`fene <bond_fene>`                             | k,r0                      | type bonds |
 +-----------------------------------------------------+---------------------------+------------+
@@ -343,9 +343,9 @@ sub-style name. The bond styles that currently work with fix adapt are:
 +-----------------------------------------------------+---------------------------+------------+
 | :doc:`mm3 <bond_mm3>`                               | k,r0                      | type bonds |
 +-----------------------------------------------------+---------------------------+------------+
-| :doc:`morse <bond_morse>`                           | r0                        | type bonds |
+| :doc:`morse <bond_morse>`                           | d0,alpha,r0               | type bonds |
 +-----------------------------------------------------+---------------------------+------------+
-| :doc:`nonlinear <bond_nonlinear>`                   | epsilon,r0                | type bonds |
+| :doc:`nonlinear <bond_nonlinear>`                   | lamda,epsilon,r0          | type bonds |
 +-----------------------------------------------------+---------------------------+------------+
 
 ----------
@@ -378,8 +378,12 @@ sub-style name. The angle styles that currently work with fix adapt are:
 +--------------------------------------------------------------------+-----------------+-------------+
 | :doc:`cosine <angle_cosine>`                                       | k               | type angles |
 +--------------------------------------------------------------------+-----------------+-------------+
+| :doc:`cosine/delta <angle_cosine_delta>`                           | k               | type angles |
++--------------------------------------------------------------------+-----------------+-------------+
 | :doc:`cosine/periodic <angle_cosine_periodic>`                     | k,b,n           | type angles |
 +--------------------------------------------------------------------+-----------------+-------------+
+| :doc:`cosine/squared <angle_cosine_squared>`                       | k,theta0        | type angles |
++--------------------------------------------------------------------+-----------------+-------------+
 | :doc:`cosine/squared/restricted <angle_cosine_squared_restricted>` | k,theta0        | type angles |
 +--------------------------------------------------------------------+-----------------+-------------+
 | :doc:`dipole <angle_dipole>`                                       | k,gamma0        | type angles |

From df506914881431af186ba8af0ca81ab3d5eba618 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 11 Oct 2024 06:54:46 -0400
Subject: [PATCH 263/336] small correction and clarifications

---
 doc/src/Intro_portability.rst | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/doc/src/Intro_portability.rst b/doc/src/Intro_portability.rst
index 472a2bee88..036529ff9d 100644
--- a/doc/src/Intro_portability.rst
+++ b/doc/src/Intro_portability.rst
@@ -31,18 +31,19 @@ Operating systems
 ^^^^^^^^^^^^^^^^^
 
 The primary development platform for LAMMPS is Linux.  Thus, the chances
-for LAMMPS to compile without problems on Linux machines are the best.
+for LAMMPS to compile without problems are the best on Linux machines.
 Also, compilation and correct execution on macOS and Windows (using
-Microsoft Visual C++) is checked automatically for largest part of the
-source code.  Some (optional) features are not compatible with all
+Microsoft Visual C++) is checked automatically for the largest part of
+the source code.  Some (optional) features are not compatible with all
 operating systems, either through limitations of the corresponding
-LAMMPS source code or through source code or build system
-incompatibilities of required libraries.
+LAMMPS source code or through incompatibilities of source code or
+build system of required external libraries or packages.
 
 Executables for Windows may be created natively using either Cygwin or
 Visual Studio or with a Linux to Windows MinGW cross-compiler.
 
-Additionally, FreeBSD and Solaris have been tested successfully.
+Additionally, FreeBSD and Solaris have been tested successfully to
+run LAMMPS and produce results consistent with those on Linux.
 
 Compilers
 ^^^^^^^^^

From ae652b31da7afbcd2ccc40ddd584f85b9b5b4355 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 19:48:18 +0200
Subject: [PATCH 264/336] unit test for extract() in bond-gaussian.yaml

---
 unittest/force-styles/tests/bond-gaussian.yaml | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/bond-gaussian.yaml b/unittest/force-styles/tests/bond-gaussian.yaml
index 469c01a7e7..298e31723c 100644
--- a/unittest/force-styles/tests/bond-gaussian.yaml
+++ b/unittest/force-styles/tests/bond-gaussian.yaml
@@ -17,7 +17,10 @@ bond_coeff: ! |
   4 300.0 1 0.0100 0.098 2.45
   5 300.0 1 0.0100 0.098 2.85
 equilibrium: 5 1.45 1.37 1.61 2.45 2.85
-extract: ! ""
+extract: ! |
+  alpha 2
+  width 2
+  r0 2
 natoms: 29
 init_energy: 4638.6541482649545
 init_stress: ! |2-

From e3ab697dd2a1a8e457a37faedab224c78df25b18 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 19:49:24 +0200
Subject: [PATCH 265/336] unit test for extract() in angle-gaussian.yaml

---
 unittest/force-styles/tests/angle-gaussian.yaml | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/angle-gaussian.yaml b/unittest/force-styles/tests/angle-gaussian.yaml
index 0022862384..8fbc353df3 100644
--- a/unittest/force-styles/tests/angle-gaussian.yaml
+++ b/unittest/force-styles/tests/angle-gaussian.yaml
@@ -16,7 +16,10 @@ angle_coeff: ! |
   3  300.0 2 0.2189  8.66 88.1 0.5439  9.94 142.7
   4  300.0 2 0.0214 14.29 85.3 0.3934 18.22 118.1
 equilibrium: 4 1.5376350710070041 1.4887658519511628 1.5376350710070041 1.4887658519511628
-extract: ! ""
+extract: ! |
+  alpha 2
+  width 2
+  theta0 2
 natoms: 29
 init_energy: 57.794009158943744
 init_stress: ! |2-

From f1a79e7df5c2c07265a331dfac0a26e95ec8ebb7 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 11 Oct 2024 19:55:28 +0200
Subject: [PATCH 266/336] Update fix_adapt.rst

---
 doc/src/fix_adapt.rst | 62 +++++++++++++++++++++++--------------------
 1 file changed, 33 insertions(+), 29 deletions(-)

diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index e322b167a6..1b5282f741 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -331,6 +331,8 @@ sub-style name. The bond styles that currently work with fix adapt are:
 +-----------------------------------------------------+---------------------------+------------+
 | :doc:`fene/nm <bond_fene>`                          | k,r0                      | type bonds |
 +-----------------------------------------------------+---------------------------+------------+
+| :doc:`gaussian <bond_gaussian>`                     | alpha,width,r0            | type bonds |
++-----------------------------------------------------+---------------------------+------------+
 | :doc:`gromos <bond_gromos>`                         | k,r0                      | type bonds |
 +-----------------------------------------------------+---------------------------+------------+
 | :doc:`harmonic <bond_harmonic>`                     | k,r0                      | type bonds |
@@ -369,35 +371,37 @@ all types from 1 to :math:`N`.  A leading asterisk means all types from
 If :doc:`angle_style hybrid <angle_hybrid>` is used, *astyle* should be a
 sub-style name. The angle styles that currently work with fix adapt are:
 
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`harmonic <angle_harmonic>`                                   | k,theta0        | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`charmm <angle_charmm>`                                       | k,theta0        | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`class2 <angle_class2>`                                       | k2,k3,k4,theta0 | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`cosine <angle_cosine>`                                       | k               | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`cosine/delta <angle_cosine_delta>`                           | k               | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`cosine/periodic <angle_cosine_periodic>`                     | k,b,n           | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`cosine/squared <angle_cosine_squared>`                       | k,theta0        | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`cosine/squared/restricted <angle_cosine_squared_restricted>` | k,theta0        | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`dipole <angle_dipole>`                                       | k,gamma0        | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`fourier <angle_fourier>`                                     | k,c0,c1,c2      | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`fourier/simple <angle_fourier_simple>`                       | k,c,n           | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`mm3 <angle_mm3>`                                             | k,theta0        | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`quartic <angle_quartic>`                                     | k2,k3,k4,theta0 | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
-| :doc:`spica <angle_spica>`                                         | k,theta0        | type angles |
-+--------------------------------------------------------------------+-----------------+-------------+
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`harmonic <angle_harmonic>`                                   | k,theta0           | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`charmm <angle_charmm>`                                       | k,theta0           | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`class2 <angle_class2>`                                       | k2,k3,k4,theta0    | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`cosine <angle_cosine>`                                       | k                  | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`cosine/delta <angle_cosine_delta>`                           | k                  | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`cosine/periodic <angle_cosine_periodic>`                     | k,b,n              | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`cosine/squared <angle_cosine_squared>`                       | k,theta0           | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`cosine/squared/restricted <angle_cosine_squared_restricted>` | k,theta0           | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`dipole <angle_dipole>`                                       | k,gamma0           | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`fourier <angle_fourier>`                                     | k,c0,c1,c2         | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`fourier/simple <angle_fourier_simple>`                       | k,c,n              | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`gaussian <angle_gaussian>`                                   | alpha,width,theta0 | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`mm3 <angle_mm3>`                                             | k,theta0           | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`quartic <angle_quartic>`                                     | k2,k3,k4,theta0    | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
+| :doc:`spica <angle_spica>`                                         | k,theta0           | type angles |
++--------------------------------------------------------------------+--------------------+-------------+
 
 Note that internally, theta0 is stored in radians, so the variable
 this fix uses to reset theta0 needs to generate values in radians.

From 8f76fcdc54b22cc26d5ce844cdbefa11d0cdd566 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Fri, 11 Oct 2024 14:18:43 -0500
Subject: [PATCH 267/336] Added a python script to get the example inputs that
 contain KOKKOS styles and generate the input lists for regression tests

---
 .github/workflows/kokkos-regression.yaml      |  30 +++-
 .../config_kokkos_openmp.yaml                 |  16 +-
 tools/regression-tests/get_kokkos_input.py    | 164 ++++++++++++++++++
 3 files changed, 192 insertions(+), 18 deletions(-)
 create mode 100644 tools/regression-tests/get_kokkos_input.py

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index f47844f75a..950c10b90f 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -10,13 +10,18 @@ on:
 
 jobs:
   build:
-    name: Build LAMMPS
+    name: Build LAMMPS with Kokkos OpenMP
     # restrict to official LAMMPS repository
     if: ${{ github.repository == 'lammps/lammps' }}
     runs-on: ubuntu-latest
     env:
       CCACHE_DIR: ${{ github.workspace }}/.ccache
 
+    strategy:
+      max-parallel: 4
+      matrix:
+        style: [ 'pair', 'fix', 'compute', 'misc' ]
+        
     steps:
     - name: Checkout repository
       uses: actions/checkout@v4
@@ -71,18 +76,31 @@ jobs:
       shell: bash
       run: |
         source linuxenv/bin/activate
+        python3 tools/regression-tests/get_kokkos_input.py --examples-top-level=examples
+
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
-               --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody" \
-               --output-file=output.xml --progress-file=progress.yaml --log-file=run.log \
+               --list-input=input-list-${{ matrix.style }}-kk.txt \
+               --output-file=output-${{ matrix.style }}.xml \
+               --progress-file=progress-${{ matrix.style }}.yaml --log-file=run-${{ matrix.style }}.log \
                --verbose
 
-        tar -cvf kokkos-regression-test.tar run.log progress.yaml output.xml
+        tar -cvf kokkos-regression-test-${{ matrix.style }}.tar run-${{ matrix.style }}.log progress-${{ matrix.style }}.yaml output-${{ matrix.style }}.xml
 
     - name: Upload artifacts
       uses: actions/upload-artifact@v4
       with:
-        name: kokkos-regression-test-artifact
-        path: kokkos-regression-test.tar
+        name: kokkos-regression-test-artifact-${{ matrix.style }}
+        path: kokkos-regression-test-${{ matrix.style }}.tar
+      
+  merge:
+    runs-on: ubuntu-latest
+    needs: build
+    steps:
+      - name: Merge Artifacts
+        uses: actions/upload-artifact/merge@v4
+        with:
+          name: merged-kokkos-regresssion-artifact
+          pattern: kokkos-regression-test-artifact-*        
 
diff --git a/tools/regression-tests/config_kokkos_openmp.yaml b/tools/regression-tests/config_kokkos_openmp.yaml
index c3061d2e68..217888c762 100644
--- a/tools/regression-tests/config_kokkos_openmp.yaml
+++ b/tools/regression-tests/config_kokkos_openmp.yaml
@@ -7,27 +7,19 @@
   tolerance:
     PotEng:
       abs: 1e-4
-      rel: 1e-7
+      rel: 1e-6
     TotEng:
       abs: 1e-4
-      rel: 1e-7
+      rel: 1e-6
     Press:
       abs: 1e-4
-      rel: 1e-7
+      rel: 1e-6
     Temp:
       abs: 1e-4
-      rel: 1e-7
+      rel: 1e-6
     E_vdwl:
       abs: 1e-3
       rel: 1e-7
-  overrides:
-    in.rigid.tnr:
-      Temp:
-        abs: 1e-3
-        rel: 1e-5
-      Press:
-        abs: 1e-2
-        rel: 1e-4
 
   timeout: 180
   nugget: 1.0
diff --git a/tools/regression-tests/get_kokkos_input.py b/tools/regression-tests/get_kokkos_input.py
new file mode 100644
index 0000000000..3f004bbcba
--- /dev/null
+++ b/tools/regression-tests/get_kokkos_input.py
@@ -0,0 +1,164 @@
+# This script looks for input scripts under examples/ that have pair/fix/compute styles with KOKKOS support
+# and print out separate sets of input lists into 4 files:
+#   input-list-pair-kk.txt
+#   input-list-fix-kk.txt
+#   input-list-compute-kk.txt
+#   input-list-misc-kk.txt
+# These 4 files will be read in by the regression tester run_tests.py
+
+from argparse import ArgumentParser
+import subprocess
+import sys
+
+if __name__ == "__main__":
+    parser = ArgumentParser()
+    parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level")
+
+    args = parser.parse_args()
+    example_toplevel = args.example_toplevel
+
+    with open("input-list-pair-kk.txt", "w") as f:
+        # find all the pair styles with the kokkos suffix 
+        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep -v npair | grep pair | grep .cpp"
+        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+        kokkos_styles = p.stdout.split('\n')
+        style_names = []
+        for style in kokkos_styles:
+            if style != "":
+                # replace "pair_[name]_kokkos.cpp" into "[name]"
+                style = style.replace("pair_","")
+                style = style.replace("_kokkos.cpp","")
+                style = style.replace("_","/")
+                style_names.append(style)
+
+        for style in style_names:
+            cmd_str = f"grep -rl 'pair_style.*{style}' {example_toplevel}/*/in.* "
+            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+            input_list = p.stdout.split('\n')
+            input_list = ' '.join(input_list).split()
+            #print(f"There are {len(input_list)} input files that contains pair {style}")
+            for input in input_list:
+                if input != "":
+                    f.write(f"{input}\n")
+
+    with open("input-list-fix-kk.txt", "w") as f:
+
+        # find all the fix styles with the kokkos suffix 
+        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep fix | grep .cpp"
+        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+        kokkos_styles = p.stdout.split('\n')
+        style_names = []
+        for style in kokkos_styles:
+            if style != "":
+                # replace "fix_[name]_kokkos.cpp" into "[name]"
+                style = style.replace("fix_","")
+                style = style.replace("_kokkos.cpp","")
+                style = style.replace("_","/")
+                style_names.append(style)
+
+        for style in style_names:
+            cmd_str = f"grep -rl 'fix.*{style}' {example_toplevel}/*/in.* "
+            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+            input_list = p.stdout.split('\n')
+            input_list = ' '.join(input_list).split()
+            #print(f"There are {len(input_list)} input files that contains fix {style}")
+            for input in input_list:
+                if input != "":
+                    f.write(f"{input}\n")
+
+    with open("input-list-compute-kk.txt", "w") as f:
+        # find all the compute styles with the kokkos suffix 
+        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep compute | grep .cpp"
+        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+        kokkos_styles = p.stdout.split('\n')
+        style_names = []
+        for style in kokkos_styles:
+            if style != "":
+                # replace "compute_[name]_kokkos.cpp" into "[name]"
+                style = style.replace("compute_","")
+                style = style.replace("_kokkos.cpp","")
+                style = style.replace("_","/")
+                style_names.append(style)
+
+        for style in style_names:
+            cmd_str = f"grep -rl 'compute.*{style}' {example_toplevel}/*/in.* "
+            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+            input_list = p.stdout.split('\n')
+            input_list = ' '.join(input_list).split()
+            #print(f"There are {len(input_list)} input files that contains compute {style}")
+            for input in input_list:
+                if input != "":
+                    f.write(f"{input}\n")
+
+
+    with open("input-list-misc-kk.txt", "w") as f:
+        
+        # find all the angle styles with the kokkos suffix 
+        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep angle | grep .cpp"
+        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+        kokkos_styles = p.stdout.split('\n')
+        style_names = []
+        for style in kokkos_styles:
+            if style != "":
+                # replace "compute_[name]_kokkos.cpp" into "[name]"
+                style = style.replace("angle_","")
+                style = style.replace("_kokkos.cpp","")
+                style = style.replace("_","/")
+                style_names.append(style)
+
+        for style in style_names:
+            cmd_str = f"grep -rl 'angle_style.*{style}' {example_toplevel}/*/in.* "
+            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+            input_list = p.stdout.split('\n')
+            input_list = ' '.join(input_list).split()
+            #print(f"There are {len(input_list)} input files that contains angle {style}")
+            for input in input_list:
+                if input != "":
+                    f.write(f"{input}\n")
+
+
+        # find all the bond styles with the kokkos suffix 
+        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep bond | grep .cpp"
+        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+        kokkos_styles = p.stdout.split('\n')
+        style_names = []
+        for style in kokkos_styles:
+            if style != "":
+                # replace "compute_[name]_kokkos.cpp" into "[name]"
+                style = style.replace("bond_","")
+                style = style.replace("_kokkos.cpp","")
+                style = style.replace("_","/")
+                style_names.append(style)
+
+        for style in style_names:
+            cmd_str = f"grep -rl 'bond_style.*{style}' {example_toplevel}/*/in.* "
+            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+            input_list = p.stdout.split('\n')
+            input_list = ' '.join(input_list).split()
+            #print(f"There are {len(input_list)} input files that contains bond {style}")
+            for input in input_list:
+                if input != "":
+                    f.write(f"{input}\n")
+
+        # find all the min styles with the kokkos suffix 
+        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep min | grep .cpp"
+        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+        kokkos_styles = p.stdout.split('\n')
+        style_names = []
+        for style in kokkos_styles:
+            if style != "":
+                # replace "compute_[name]_kokkos.cpp" into "[name]"
+                style = style.replace("min_","")
+                style = style.replace("_kokkos.cpp","")
+                style = style.replace("_","/")
+                style_names.append(style)
+
+        for style in style_names:
+            cmd_str = f"grep -rl 'min_style.*{style}' {example_toplevel}/*/in.* "
+            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+            input_list = p.stdout.split('\n')
+            input_list = ' '.join(input_list).split()
+            #print(f"There are {len(input_list)} input files that contains min {style}")
+            for input in input_list:
+                if input != "":
+                    f.write(f"{input}\n")

From e9ff0d34023505a7458b7d1499a68fdb46c1f141 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Fri, 11 Oct 2024 14:42:45 -0500
Subject: [PATCH 268/336] modify the kokkos workflow file

---
 .github/workflows/kokkos-regression.yaml   | 19 +++++++--------
 tools/regression-tests/get_kokkos_input.py | 27 ++++++++++++++++++++++
 2 files changed, 37 insertions(+), 9 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 950c10b90f..57e5323b24 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -16,17 +16,16 @@ jobs:
     runs-on: ubuntu-latest
     env:
       CCACHE_DIR: ${{ github.workspace }}/.ccache
-
     strategy:
       max-parallel: 4
       matrix:
         style: [ 'pair', 'fix', 'compute', 'misc' ]
-        
+
     steps:
     - name: Checkout repository
       uses: actions/checkout@v4
       with:
-        fetch-depth: 0
+        fetch-depth: 2
         show-progress: false
 
     - name: Install extra packages
@@ -43,8 +42,8 @@ jobs:
       uses: actions/cache@v4
       with:
         path: ${{ env.CCACHE_DIR }}
-        key: linux-quick-ccache-${{ github.sha }}
-        restore-keys: linux-quick-ccache-
+        key: linux-kokkos-ccache-${{ github.sha }}
+        restore-keys: linux-kokkos-ccache-
 
     - name: Building LAMMPS via CMake
       shell: bash
@@ -56,7 +55,7 @@ jobs:
         python3 -m pip install numpy pyyaml junit_xml
         cmake -S cmake -B build \
               -C cmake/presets/gcc.cmake \
-              -C cmake/presets/basic.cmake \
+              -C cmake/presets/most.cmake \
               -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
               -D CMAKE_C_COMPILER_LAUNCHER=ccache \
               -D BUILD_SHARED_LIBS=off \
@@ -67,6 +66,7 @@ jobs:
               -D Kokkos_ENABLE_CUDA=off  \
               -D PKG_COLLOID=on \
               -D PKG_GRANULAR=on \
+              -D PKG_PYTHON=on \
               -D BUILD_OMP=yes \
               -G Ninja
         cmake --build build
@@ -83,7 +83,8 @@ jobs:
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
                --list-input=input-list-${{ matrix.style }}-kk.txt \
                --output-file=output-${{ matrix.style }}.xml \
-               --progress-file=progress-${{ matrix.style }}.yaml --log-file=run-${{ matrix.style }}.log \
+               --progress-file=progress-${{ matrix.style }}.yaml \
+               --log-file=run-${{ matrix.style }}.log \
                --verbose
 
         tar -cvf kokkos-regression-test-${{ matrix.style }}.tar run-${{ matrix.style }}.log progress-${{ matrix.style }}.yaml output-${{ matrix.style }}.xml
@@ -93,7 +94,7 @@ jobs:
       with:
         name: kokkos-regression-test-artifact-${{ matrix.style }}
         path: kokkos-regression-test-${{ matrix.style }}.tar
-      
+
   merge:
     runs-on: ubuntu-latest
     needs: build
@@ -102,5 +103,5 @@ jobs:
         uses: actions/upload-artifact/merge@v4
         with:
           name: merged-kokkos-regresssion-artifact
-          pattern: kokkos-regression-test-artifact-*        
+          pattern: kokkos-regression-test-artifact-*
 
diff --git a/tools/regression-tests/get_kokkos_input.py b/tools/regression-tests/get_kokkos_input.py
index 3f004bbcba..6131ef395d 100644
--- a/tools/regression-tests/get_kokkos_input.py
+++ b/tools/regression-tests/get_kokkos_input.py
@@ -10,6 +10,33 @@ from argparse import ArgumentParser
 import subprocess
 import sys
 
+# in_style = fix, pair, compute, angle, bond, min
+def get_list(in_style, example_toplevel):
+    
+    with open(f"input-list-{in_style}-kk.txt", "w") as f:
+        # find all the pair styles with the kokkos suffix 
+        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep -v npair | grep {in_style} | grep .cpp"
+        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+        kokkos_styles = p.stdout.split('\n')
+        style_names = []
+        for style in kokkos_styles:
+            if style != "":
+                # replace "{in_style}_[name]_kokkos.cpp" into "[name]"
+                style = style.replace(f"{in_style}_","")
+                style = style.replace("_kokkos.cpp","")
+                style = style.replace("_","/")
+                style_names.append(style)
+
+        for style in style_names:
+            cmd_str = f"grep -rl '{in_style}_style.*{style}' {example_toplevel}/*/in.* "
+            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+            input_list = p.stdout.split('\n')
+            input_list = ' '.join(input_list).split()
+            #print(f"There are {len(input_list)} input files that contains {in_style} {style}")
+            for input in input_list:
+                if input != "":
+                    f.write(f"{input}\n")
+
 if __name__ == "__main__":
     parser = ArgumentParser()
     parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level")

From b960cb213fad96e3ee5dbfbad7d3c82ae843fb9c Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Fri, 11 Oct 2024 15:36:18 -0500
Subject: [PATCH 269/336] revert to building with basic.cmake preset and
 manually include packages, refactor the get_kokkos_input script

---
 .github/workflows/kokkos-regression.yaml   |   8 +-
 tools/regression-tests/get_kokkos_input.py | 207 +++++----------------
 2 files changed, 51 insertions(+), 164 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 57e5323b24..4c482a67cc 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -55,7 +55,7 @@ jobs:
         python3 -m pip install numpy pyyaml junit_xml
         cmake -S cmake -B build \
               -C cmake/presets/gcc.cmake \
-              -C cmake/presets/most.cmake \
+              -C cmake/presets/basic.cmake \
               -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
               -D CMAKE_C_COMPILER_LAUNCHER=ccache \
               -D BUILD_SHARED_LIBS=off \
@@ -64,9 +64,15 @@ jobs:
               -D Kokkos_ARCH_ARMAVX=on \
               -D Kokkos_ENABLE_OPENMP=on \
               -D Kokkos_ENABLE_CUDA=off  \
+              -D PKG_BROWNIAN=on \
+              -D PKG_CLASS2=on \
               -D PKG_COLLOID=on \
+              -D PKG_DIPOLE=on \
+              -D PKG_DPD-BASIC=on \
               -D PKG_GRANULAR=on \
               -D PKG_PYTHON=on \
+              -D PKG_QEQ=on \
+              -D PKG_REAXFF=on \
               -D BUILD_OMP=yes \
               -G Ninja
         cmake --build build
diff --git a/tools/regression-tests/get_kokkos_input.py b/tools/regression-tests/get_kokkos_input.py
index 6131ef395d..12697a8b1c 100644
--- a/tools/regression-tests/get_kokkos_input.py
+++ b/tools/regression-tests/get_kokkos_input.py
@@ -10,32 +10,38 @@ from argparse import ArgumentParser
 import subprocess
 import sys
 
-# in_style = fix, pair, compute, angle, bond, min
-def get_list(in_style, example_toplevel):
+# in_style = fix, pair, compute, angle, bond, dihedral, improper, min
+def generate_list(in_style, example_toplevel, output_list):
     
-    with open(f"input-list-{in_style}-kk.txt", "w") as f:
-        # find all the pair styles with the kokkos suffix 
-        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep -v npair | grep {in_style} | grep .cpp"
-        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-        kokkos_styles = p.stdout.split('\n')
-        style_names = []
-        for style in kokkos_styles:
-            if style != "":
-                # replace "{in_style}_[name]_kokkos.cpp" into "[name]"
-                style = style.replace(f"{in_style}_","")
-                style = style.replace("_kokkos.cpp","")
-                style = style.replace("_","/")
-                style_names.append(style)
+    # find all the pair styles with the kokkos suffix 
+    cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep {in_style} | grep .cpp"
+    p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+    kokkos_styles = p.stdout.split('\n')
+    style_names = []
+    for style in kokkos_styles:
+        if style != "":
+            # replace "{in_style}_[name]_kokkos.cpp" into "[name]"
+            style = style.replace(f"{in_style}_","")
+            style = style.replace("_kokkos.cpp","")
+            style = style.replace("_","/")
+            style_names.append(style)
 
-        for style in style_names:
+    for style in style_names:
+        # find in the in. script a line with "pair_style [name]"
+        if in_style == "pair":
             cmd_str = f"grep -rl '{in_style}_style.*{style}' {example_toplevel}/*/in.* "
-            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-            input_list = p.stdout.split('\n')
-            input_list = ' '.join(input_list).split()
-            #print(f"There are {len(input_list)} input files that contains {in_style} {style}")
-            for input in input_list:
-                if input != "":
-                    f.write(f"{input}\n")
+        else:
+            # find in the in. script a line with "fix ... [name]" (or "compute ... [name]")
+            cmd_str = f"grep -rl '{in_style}.*{style}' {example_toplevel}/*/in.* "
+
+        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+        input_list = p.stdout.split('\n')
+        input_list = ' '.join(input_list).split()
+        #print(f"There are {len(input_list)} input files that contains {in_style} {style}")
+        for input in input_list:
+            if input != "":
+                output_list.append(input)
+
 
 if __name__ == "__main__":
     parser = ArgumentParser()
@@ -44,148 +50,23 @@ if __name__ == "__main__":
     args = parser.parse_args()
     example_toplevel = args.example_toplevel
 
-    with open("input-list-pair-kk.txt", "w") as f:
-        # find all the pair styles with the kokkos suffix 
-        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep -v npair | grep pair | grep .cpp"
-        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-        kokkos_styles = p.stdout.split('\n')
-        style_names = []
-        for style in kokkos_styles:
-            if style != "":
-                # replace "pair_[name]_kokkos.cpp" into "[name]"
-                style = style.replace("pair_","")
-                style = style.replace("_kokkos.cpp","")
-                style = style.replace("_","/")
-                style_names.append(style)
-
-        for style in style_names:
-            cmd_str = f"grep -rl 'pair_style.*{style}' {example_toplevel}/*/in.* "
-            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-            input_list = p.stdout.split('\n')
-            input_list = ' '.join(input_list).split()
-            #print(f"There are {len(input_list)} input files that contains pair {style}")
+    # print the list of the input scripts that has each feature to a separate file
+    features = [ 'pair', 'fix', 'compute' ]
+    for feature in features:
+        input_list = []
+        generate_list(feature, example_toplevel, input_list)
+        with open(f"input-list-{feature}-kk.txt", "w") as f:
             for input in input_list:
                 if input != "":
                     f.write(f"{input}\n")
 
-    with open("input-list-fix-kk.txt", "w") as f:
+    # combine the list of the input scripts that have these feature to a single file input-list-misc-kk.txt
+    features = [ 'angle', 'bond', 'dihedral', 'improper', 'min' ]
+    input_list = []
+    for feature in features:
+        generate_list(feature, example_toplevel, input_list)
 
-        # find all the fix styles with the kokkos suffix 
-        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep fix | grep .cpp"
-        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-        kokkos_styles = p.stdout.split('\n')
-        style_names = []
-        for style in kokkos_styles:
-            if style != "":
-                # replace "fix_[name]_kokkos.cpp" into "[name]"
-                style = style.replace("fix_","")
-                style = style.replace("_kokkos.cpp","")
-                style = style.replace("_","/")
-                style_names.append(style)
-
-        for style in style_names:
-            cmd_str = f"grep -rl 'fix.*{style}' {example_toplevel}/*/in.* "
-            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-            input_list = p.stdout.split('\n')
-            input_list = ' '.join(input_list).split()
-            #print(f"There are {len(input_list)} input files that contains fix {style}")
-            for input in input_list:
-                if input != "":
-                    f.write(f"{input}\n")
-
-    with open("input-list-compute-kk.txt", "w") as f:
-        # find all the compute styles with the kokkos suffix 
-        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep compute | grep .cpp"
-        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-        kokkos_styles = p.stdout.split('\n')
-        style_names = []
-        for style in kokkos_styles:
-            if style != "":
-                # replace "compute_[name]_kokkos.cpp" into "[name]"
-                style = style.replace("compute_","")
-                style = style.replace("_kokkos.cpp","")
-                style = style.replace("_","/")
-                style_names.append(style)
-
-        for style in style_names:
-            cmd_str = f"grep -rl 'compute.*{style}' {example_toplevel}/*/in.* "
-            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-            input_list = p.stdout.split('\n')
-            input_list = ' '.join(input_list).split()
-            #print(f"There are {len(input_list)} input files that contains compute {style}")
-            for input in input_list:
-                if input != "":
-                    f.write(f"{input}\n")
-
-
-    with open("input-list-misc-kk.txt", "w") as f:
-        
-        # find all the angle styles with the kokkos suffix 
-        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep angle | grep .cpp"
-        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-        kokkos_styles = p.stdout.split('\n')
-        style_names = []
-        for style in kokkos_styles:
-            if style != "":
-                # replace "compute_[name]_kokkos.cpp" into "[name]"
-                style = style.replace("angle_","")
-                style = style.replace("_kokkos.cpp","")
-                style = style.replace("_","/")
-                style_names.append(style)
-
-        for style in style_names:
-            cmd_str = f"grep -rl 'angle_style.*{style}' {example_toplevel}/*/in.* "
-            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-            input_list = p.stdout.split('\n')
-            input_list = ' '.join(input_list).split()
-            #print(f"There are {len(input_list)} input files that contains angle {style}")
-            for input in input_list:
-                if input != "":
-                    f.write(f"{input}\n")
-
-
-        # find all the bond styles with the kokkos suffix 
-        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep bond | grep .cpp"
-        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-        kokkos_styles = p.stdout.split('\n')
-        style_names = []
-        for style in kokkos_styles:
-            if style != "":
-                # replace "compute_[name]_kokkos.cpp" into "[name]"
-                style = style.replace("bond_","")
-                style = style.replace("_kokkos.cpp","")
-                style = style.replace("_","/")
-                style_names.append(style)
-
-        for style in style_names:
-            cmd_str = f"grep -rl 'bond_style.*{style}' {example_toplevel}/*/in.* "
-            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-            input_list = p.stdout.split('\n')
-            input_list = ' '.join(input_list).split()
-            #print(f"There are {len(input_list)} input files that contains bond {style}")
-            for input in input_list:
-                if input != "":
-                    f.write(f"{input}\n")
-
-        # find all the min styles with the kokkos suffix 
-        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep min | grep .cpp"
-        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-        kokkos_styles = p.stdout.split('\n')
-        style_names = []
-        for style in kokkos_styles:
-            if style != "":
-                # replace "compute_[name]_kokkos.cpp" into "[name]"
-                style = style.replace("min_","")
-                style = style.replace("_kokkos.cpp","")
-                style = style.replace("_","/")
-                style_names.append(style)
-
-        for style in style_names:
-            cmd_str = f"grep -rl 'min_style.*{style}' {example_toplevel}/*/in.* "
-            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
-            input_list = p.stdout.split('\n')
-            input_list = ' '.join(input_list).split()
-            #print(f"There are {len(input_list)} input files that contains min {style}")
-            for input in input_list:
-                if input != "":
-                    f.write(f"{input}\n")
+    with open(f"input-list-misc-kk.txt", "w") as f:
+        for input in input_list:
+            if input != "":
+                f.write(f"{input}\n")

From 29e6ca00441358506df7819a86d8eca3c04090cd Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Fri, 11 Oct 2024 16:18:33 -0500
Subject: [PATCH 270/336] filter out input scripts for testing, remove
 concurrent (matrix) testing

---
 .github/workflows/kokkos-regression.yaml   | 30 +++++++---------------
 tools/regression-tests/get_kokkos_input.py | 18 ++++++++++---
 2 files changed, 23 insertions(+), 25 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 4c482a67cc..95117aa206 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -16,10 +16,6 @@ jobs:
     runs-on: ubuntu-latest
     env:
       CCACHE_DIR: ${{ github.workspace }}/.ccache
-    strategy:
-      max-parallel: 4
-      matrix:
-        style: [ 'pair', 'fix', 'compute', 'misc' ]
 
     steps:
     - name: Checkout repository
@@ -73,6 +69,7 @@ jobs:
               -D PKG_PYTHON=on \
               -D PKG_QEQ=on \
               -D PKG_REAXFF=on \
+              -D PKG_REPLICA=on \
               -D BUILD_OMP=yes \
               -G Ninja
         cmake --build build
@@ -82,32 +79,23 @@ jobs:
       shell: bash
       run: |
         source linuxenv/bin/activate
-        python3 tools/regression-tests/get_kokkos_input.py --examples-top-level=examples
+        python3 tools/regression-tests/get_kokkos_input.py --examples-top-level=examples --filter-out="balance;mdi;mliap;pace;prd;pour;python;snap"
 
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
-               --list-input=input-list-${{ matrix.style }}-kk.txt \
-               --output-file=output-${{ matrix.style }}.xml \
-               --progress-file=progress-${{ matrix.style }}.yaml \
-               --log-file=run-${{ matrix.style }}.log \
+               --list-input=input-list-pair-kk.txt \
+               --output-file=output-pair.xml \
+               --progress-file=progress-pair.yaml \
+               --log-file=run-pair.log \
                --verbose
 
-        tar -cvf kokkos-regression-test-${{ matrix.style }}.tar run-${{ matrix.style }}.log progress-${{ matrix.style }}.yaml output-${{ matrix.style }}.xml
+        tar -cvf kokkos-regression-test-pair.tar run-pair.log progress-pair.yaml output-pair.xml
 
     - name: Upload artifacts
       uses: actions/upload-artifact@v4
       with:
-        name: kokkos-regression-test-artifact-${{ matrix.style }}
-        path: kokkos-regression-test-${{ matrix.style }}.tar
+        name: kokkos-regression-test-artifact
+        path: kokkos-regression-test.tar
 
-  merge:
-    runs-on: ubuntu-latest
-    needs: build
-    steps:
-      - name: Merge Artifacts
-        uses: actions/upload-artifact/merge@v4
-        with:
-          name: merged-kokkos-regresssion-artifact
-          pattern: kokkos-regression-test-artifact-*
 
diff --git a/tools/regression-tests/get_kokkos_input.py b/tools/regression-tests/get_kokkos_input.py
index 12697a8b1c..6f6781abb9 100644
--- a/tools/regression-tests/get_kokkos_input.py
+++ b/tools/regression-tests/get_kokkos_input.py
@@ -11,7 +11,7 @@ import subprocess
 import sys
 
 # in_style = fix, pair, compute, angle, bond, dihedral, improper, min
-def generate_list(in_style, example_toplevel, output_list):
+def generate_list(in_style, example_toplevel, filter_out, output_list):
     
     # find all the pair styles with the kokkos suffix 
     cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep {in_style} | grep .cpp"
@@ -40,21 +40,31 @@ def generate_list(in_style, example_toplevel, output_list):
         #print(f"There are {len(input_list)} input files that contains {in_style} {style}")
         for input in input_list:
             if input != "":
-                output_list.append(input)
+                skip = False
+                for filter in filter_out:
+                    if filter in input:
+                        skip = True
+                        break
+                if skip == True:
+                    continue
+                else:    
+                    output_list.append(input)
 
 
 if __name__ == "__main__":
     parser = ArgumentParser()
     parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level")
+    parser.add_argument("--filter-out", dest="filter_out", default="", help="Filter out input scripts that contain strings")
 
     args = parser.parse_args()
     example_toplevel = args.example_toplevel
+    filter_out = args.filter_out.split(";")
 
     # print the list of the input scripts that has each feature to a separate file
     features = [ 'pair', 'fix', 'compute' ]
     for feature in features:
         input_list = []
-        generate_list(feature, example_toplevel, input_list)
+        generate_list(feature, example_toplevel, filter_out, input_list)
         with open(f"input-list-{feature}-kk.txt", "w") as f:
             for input in input_list:
                 if input != "":
@@ -64,7 +74,7 @@ if __name__ == "__main__":
     features = [ 'angle', 'bond', 'dihedral', 'improper', 'min' ]
     input_list = []
     for feature in features:
-        generate_list(feature, example_toplevel, input_list)
+        generate_list(feature, example_toplevel, filter_out, input_list)
 
     with open(f"input-list-misc-kk.txt", "w") as f:
         for input in input_list:

From 02d74417c1d11ebc9d0dd53fda0eff539c160aa7 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Sat, 12 Oct 2024 15:16:34 +0200
Subject: [PATCH 271/336] add extract() function to angle_cross.h

---
 src/YAFF/angle_cross.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/YAFF/angle_cross.h b/src/YAFF/angle_cross.h
index fea7c0fbc4..ddf73fab0b 100644
--- a/src/YAFF/angle_cross.h
+++ b/src/YAFF/angle_cross.h
@@ -35,6 +35,7 @@ class AngleCross : public Angle {
   void read_restart(FILE *) override;
   void write_data(FILE *) override;
   double single(int, int, int, int) override;
+  void *extract(const char *, int &) override;
 
  protected:
   double *kss, *kbs0, *kbs1, *r00, *r01, *theta0;

From 7cc5f1923d9b8cf489bb3b4fd1a9e85728e8372c Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Sat, 12 Oct 2024 15:17:07 +0200
Subject: [PATCH 272/336] add extract() function to angle_cross.cpp

---
 src/YAFF/angle_cross.cpp | 16 ++++++++++++++++
 1 file changed, 16 insertions(+)

diff --git a/src/YAFF/angle_cross.cpp b/src/YAFF/angle_cross.cpp
index d3e127e935..067fe986e9 100644
--- a/src/YAFF/angle_cross.cpp
+++ b/src/YAFF/angle_cross.cpp
@@ -342,3 +342,19 @@ double AngleCross::single(int type, int i1, int i2, int i3)
   double energy = kss[type]*dr1*dr2+kbs0[type]*dr1*dtheta + kbs1[type]*dr2*dtheta;
   return energy;
 }
+
+/* ----------------------------------------------------------------------
+   return ptr to internal members upon request
+------------------------------------------------------------------------ */
+
+void *AngleCross::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str, "r00") == 0) return (void *) r00;
+  if (strcmp(str, "r01") == 0) return (void *) r01;
+  if (strcmp(str, "kss") == 0) return (void *) kss;
+  if (strcmp(str, "kbs0") == 0) return (void *) kbs0;
+  if (strcmp(str, "kbs1") == 0) return (void *) kbs1;
+  if (strcmp(str, "theta0") == 0) return (void *) theta0;
+  return nullptr;
+}

From 1ac351c84ee3182e3a41b7700fbfd1a2ede528ae Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Sat, 12 Oct 2024 15:19:08 +0200
Subject: [PATCH 273/336] unit test for extract() in angle-cross.yaml

---
 unittest/force-styles/tests/angle-cross.yaml | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/angle-cross.yaml b/unittest/force-styles/tests/angle-cross.yaml
index 61ae6c4748..c03e4ab050 100644
--- a/unittest/force-styles/tests/angle-cross.yaml
+++ b/unittest/force-styles/tests/angle-cross.yaml
@@ -16,7 +16,13 @@ angle_coeff: ! |
   3 100.0 150.0 120.0 1.45 1.35  98.2
   4 250.0  90.0 110.0 1.05 1.20  99.9
 equilibrium: 4 1.8675022996339325 1.911135530933791 1.7139133254584316 1.7435839227423353
-extract: ! ""
+extract: ! |
+  r00 1
+  r01 1
+  kss 1
+  kbs0 1
+  kbs1 1
+  theta0 1
 natoms: 29
 init_energy: -138.93227715361755
 init_stress: ! |-

From 3e649668004da35529391485438609a82900de51 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Sat, 12 Oct 2024 23:53:35 -0500
Subject: [PATCH 274/336] filter out examples/fire

---
 .github/workflows/kokkos-regression.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 95117aa206..1965ca7f94 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -79,7 +79,7 @@ jobs:
       shell: bash
       run: |
         source linuxenv/bin/activate
-        python3 tools/regression-tests/get_kokkos_input.py --examples-top-level=examples --filter-out="balance;mdi;mliap;pace;prd;pour;python;snap"
+        python3 tools/regression-tests/get_kokkos_input.py --examples-top-level=examples --filter-out="balance;fire;mdi;mliap;pace;prd;pour;python;snap"
 
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \

From c735dc7d535f9912c3592e9c1d37d675f4989642 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Sun, 13 Oct 2024 08:21:00 -0500
Subject: [PATCH 275/336] skip in.min.box, ensure that input lists only contain
 unique entries

---
 tools/regression-tests/config_kokkos.yaml  | 4 ++++
 tools/regression-tests/get_kokkos_input.py | 9 +++++----
 tools/regression-tests/run_tests.py        | 4 ++--
 3 files changed, 11 insertions(+), 6 deletions(-)

diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index 76a142d7d8..e66dda9fc2 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -28,6 +28,10 @@
       Press:
         abs: 1e-2
         rel: 1e-4
+  skip:
+  [
+     in.min.box,
+  ]
 
   timeout: 180
   nugget: 1.0
diff --git a/tools/regression-tests/get_kokkos_input.py b/tools/regression-tests/get_kokkos_input.py
index 6f6781abb9..c03a813456 100644
--- a/tools/regression-tests/get_kokkos_input.py
+++ b/tools/regression-tests/get_kokkos_input.py
@@ -28,7 +28,7 @@ def generate_list(in_style, example_toplevel, filter_out, output_list):
 
     for style in style_names:
         # find in the in. script a line with "pair_style [name]"
-        if in_style == "pair":
+        if in_style == "pair" or in_style == "angle" or in_style == "bond" or in_style == "dihedral" or in_style == "improper":
             cmd_str = f"grep -rl '{in_style}_style.*{style}' {example_toplevel}/*/in.* "
         else:
             # find in the in. script a line with "fix ... [name]" (or "compute ... [name]")
@@ -37,7 +37,6 @@ def generate_list(in_style, example_toplevel, filter_out, output_list):
         p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
         input_list = p.stdout.split('\n')
         input_list = ' '.join(input_list).split()
-        #print(f"There are {len(input_list)} input files that contains {in_style} {style}")
         for input in input_list:
             if input != "":
                 skip = False
@@ -47,8 +46,9 @@ def generate_list(in_style, example_toplevel, filter_out, output_list):
                         break
                 if skip == True:
                     continue
-                else:    
-                    output_list.append(input)
+                else:
+                    if input not in output_list:
+                        output_list.append(input)
 
 
 if __name__ == "__main__":
@@ -80,3 +80,4 @@ if __name__ == "__main__":
         for input in input_list:
             if input != "":
                 f.write(f"{input}\n")
+
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 15fe0c01ca..9d9499efc9 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -305,8 +305,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             config['nprocs'] = str(max_np)
         else:
             # otherwise use the nprocs value in the configuration file (4 for most examples)
-            logger.info(f"     Using nprocs {config['nprocs']} nprocs for {input_test} as specified in the config file.")
-            logger.info(f"     The maximum number of procs in the log files is {max_np}.")
+            logger.info(f"     Using {config['nprocs']} nprocs for {input_test} as enforced in the config file.")
+            logger.info(f"     WARNING: The maximum number of procs found from the reference log files is {max_np}.")
 
         # store the value of nprocs to name the generated log file
         nprocs = int(config['nprocs'])

From 0d894c33c4553832ebbe721af84f7c22b5579bdc Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Sun, 13 Oct 2024 11:52:10 -0500
Subject: [PATCH 276/336] adjust the workflow files and config file

---
 tools/regression-tests/config_kokkos.yaml        | 2 +-
 tools/regression-tests/config_kokkos_openmp.yaml | 7 ++++++-
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index e66dda9fc2..71cbd603c4 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -33,6 +33,6 @@
      in.min.box,
   ]
 
-  timeout: 180
+  timeout: 120
   nugget: 1.0
   epsilon: 1e-16
diff --git a/tools/regression-tests/config_kokkos_openmp.yaml b/tools/regression-tests/config_kokkos_openmp.yaml
index 217888c762..495c5fc638 100644
--- a/tools/regression-tests/config_kokkos_openmp.yaml
+++ b/tools/regression-tests/config_kokkos_openmp.yaml
@@ -20,7 +20,12 @@
     E_vdwl:
       abs: 1e-3
       rel: 1e-7
+  
+  skip:
+  [
+     in.min.box,
+  ]
 
-  timeout: 180
+  timeout: 120
   nugget: 1.0
   epsilon: 1e-16

From 4773b3e7e4fe529b832364ffa8fe7174c070470c Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Sun, 13 Oct 2024 15:48:29 -0500
Subject: [PATCH 277/336] fix indentation in the config files

---
 tools/regression-tests/config_kokkos.yaml        | 6 +++---
 tools/regression-tests/config_kokkos_openmp.yaml | 6 +++---
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index 71cbd603c4..fbf53ece80 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -29,9 +29,9 @@
         abs: 1e-2
         rel: 1e-4
   skip:
-  [
-     in.min.box,
-  ]
+    [
+      in.min.box,
+    ]
 
   timeout: 120
   nugget: 1.0
diff --git a/tools/regression-tests/config_kokkos_openmp.yaml b/tools/regression-tests/config_kokkos_openmp.yaml
index 495c5fc638..d12ef7a27b 100644
--- a/tools/regression-tests/config_kokkos_openmp.yaml
+++ b/tools/regression-tests/config_kokkos_openmp.yaml
@@ -22,9 +22,9 @@
       rel: 1e-7
   
   skip:
-  [
-     in.min.box,
-  ]
+    [
+      in.min.box,
+    ]
 
   timeout: 120
   nugget: 1.0

From 03d10e6bbca60d4e4f71909dd26fa4d00f2c4bcd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2024 18:56:07 -0400
Subject: [PATCH 278/336] correct documentation to add "inputs local" to
 compute reduce commands on local data

---
 doc/src/compute_angle_local.rst    | 2 +-
 doc/src/compute_bond_local.rst     | 2 +-
 doc/src/compute_dihedral_local.rst | 2 +-
 doc/src/fix_halt.rst               | 2 +-
 4 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/src/compute_angle_local.rst b/doc/src/compute_angle_local.rst
index 126dd309af..d4491c6945 100644
--- a/doc/src/compute_angle_local.rst
+++ b/doc/src/compute_angle_local.rst
@@ -78,7 +78,7 @@ system and output the statistics in various ways:
    compute 2 all angle/local eng theta v_cos v_cossq set theta t
    dump 1 all local 100 tmp.dump c_1[*] c_2[*]
 
-   compute 3 all reduce ave c_2[*]
+   compute 3 all reduce ave c_2[*] inputs local
    thermo_style custom step temp press c_3[*]
 
    fix 10 all ave/histo 10 10 100 -1 1 20 c_2[3] mode vector file tmp.histo
diff --git a/doc/src/compute_bond_local.rst b/doc/src/compute_bond_local.rst
index 5036358c8c..e070d507b1 100644
--- a/doc/src/compute_bond_local.rst
+++ b/doc/src/compute_bond_local.rst
@@ -139,7 +139,7 @@ output the statistics in various ways:
    compute 2 all bond/local engpot dist v_dsq set dist d
    dump 1 all local 100 tmp.dump c_1[*] c_2[*]
 
-   compute 3 all reduce ave c_2[*]
+   compute 3 all reduce ave c_2[*] inputs local
    thermo_style custom step temp press c_3[*]
 
    fix 10 all ave/histo 10 10 100 0 6 20 c_2[3] mode vector file tmp.histo
diff --git a/doc/src/compute_dihedral_local.rst b/doc/src/compute_dihedral_local.rst
index 291b870373..d809cd39ce 100644
--- a/doc/src/compute_dihedral_local.rst
+++ b/doc/src/compute_dihedral_local.rst
@@ -76,7 +76,7 @@ angle in the system and output the statistics in various ways:
    compute 2 all dihedral/local phi v_cos v_cossq set phi p
    dump 1 all local 100 tmp.dump c_1[*] c_2[*]
 
-   compute 3 all reduce ave c_2[*]
+   compute 3 all reduce ave c_2[*] inputs local
    thermo_style custom step temp press c_3[*]
 
    fix 10 all ave/histo 10 10 100 -1 1 20 c_2[2] mode vector file tmp.histo
diff --git a/doc/src/fix_halt.rst b/doc/src/fix_halt.rst
index 25331804aa..0bcf2fb5ea 100644
--- a/doc/src/fix_halt.rst
+++ b/doc/src/fix_halt.rst
@@ -101,7 +101,7 @@ hstyle = bondmax option.
 .. code-block:: LAMMPS
 
    compute         bdist all bond/local dist
-   compute         bmax all reduce max c_bdist
+   compute         bmax all reduce max c_bdist inputs local
    variable        bondmax equal c_bmax
 
 Thus these two versions of a fix halt command will do the same thing:

From b3b9d032fa1a83e3806b19f0f528c0be53f08ca5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2024 18:56:41 -0400
Subject: [PATCH 279/336] cleanup, clarification and re-wrap of doc file
 sections

---
 doc/src/Howto_chunk.rst          | 67 ++++++++++++-----------
 doc/src/compute_reduce.rst       | 10 ++--
 doc/src/compute_reduce_chunk.rst | 91 +++++++++++++++++---------------
 doc/src/group.rst                |  4 +-
 4 files changed, 93 insertions(+), 79 deletions(-)

diff --git a/doc/src/Howto_chunk.rst b/doc/src/Howto_chunk.rst
index f8655b745d..ea000eb22f 100644
--- a/doc/src/Howto_chunk.rst
+++ b/doc/src/Howto_chunk.rst
@@ -58,28 +58,30 @@ chunk ID for an individual atom can also be static (e.g. a molecule
 ID), or dynamic (e.g. what spatial bin an atom is in as it moves).
 
 Note that this compute allows the per-atom output of other
-:doc:`computes <compute>`, :doc:`fixes <fix>`, and
-:doc:`variables <variable>` to be used to define chunk IDs for each
-atom.  This means you can write your own compute or fix to output a
-per-atom quantity to use as chunk ID.  See the :doc:`Modify <Modify>`
-doc pages for info on how to do this.  You can also define a :doc:`per-atom variable <variable>` in the input script that uses a formula to
-generate a chunk ID for each atom.
+:doc:`computes <compute>`, :doc:`fixes <fix>`, and :doc:`variables
+<variable>` to be used to define chunk IDs for each atom.  This means
+you can write your own compute or fix to output a per-atom quantity to
+use as chunk ID.  See the :doc:`Modify <Modify>` doc pages for info on
+how to do this.  You can also define a :doc:`per-atom variable
+<variable>` in the input script that uses a formula to generate a chunk
+ID for each atom.
 
 Fix ave/chunk command:
 ----------------------
 
-This fix takes the ID of a :doc:`compute chunk/atom <compute_chunk_atom>` command as input.  For each chunk,
-it then sums one or more specified per-atom values over the atoms in
-each chunk.  The per-atom values can be any atom property, such as
-velocity, force, charge, potential energy, kinetic energy, stress,
-etc.  Additional keywords are defined for per-chunk properties like
-density and temperature.  More generally any per-atom value generated
-by other :doc:`computes <compute>`, :doc:`fixes <fix>`, and :doc:`per-atom variables <variable>`, can be summed over atoms in each chunk.
+This fix takes the ID of a :doc:`compute chunk/atom
+<compute_chunk_atom>` command as input.  For each chunk, it then sums
+one or more specified per-atom values over the atoms in each chunk.  The
+per-atom values can be any atom property, such as velocity, force,
+charge, potential energy, kinetic energy, stress, etc.  Additional
+keywords are defined for per-chunk properties like density and
+temperature.  More generally any per-atom value generated by other
+:doc:`computes <compute>`, :doc:`fixes <fix>`, and :doc:`per-atom
+variables <variable>`, can be summed over atoms in each chunk.
 
 Similar to other averaging fixes, this fix allows the summed per-chunk
 values to be time-averaged in various ways, and output to a file.  The
-fix produces a global array as output with one row of values per
-chunk.
+fix produces a global array as output with one row of values per chunk.
 
 Compute \*/chunk commands:
 --------------------------
@@ -97,17 +99,20 @@ category:
 * :doc:`compute torque/chunk <compute_vcm_chunk>`
 * :doc:`compute vcm/chunk <compute_vcm_chunk>`
 
-They each take the ID of a :doc:`compute chunk/atom <compute_chunk_atom>` command as input.  As their names
-indicate, they calculate the center-of-mass, radius of gyration,
-moments of inertia, mean-squared displacement, temperature, torque,
-and velocity of center-of-mass for each chunk of atoms.  The :doc:`compute property/chunk <compute_property_chunk>` command can tally the
-count of atoms in each chunk and extract other per-chunk properties.
+They each take the ID of a :doc:`compute chunk/atom
+<compute_chunk_atom>` command as input.  As their names indicate, they
+calculate the center-of-mass, radius of gyration, moments of inertia,
+mean-squared displacement, temperature, torque, and velocity of
+center-of-mass for each chunk of atoms.  The :doc:`compute
+property/chunk <compute_property_chunk>` command can tally the count of
+atoms in each chunk and extract other per-chunk properties.
 
-The reason these various calculations are not part of the :doc:`fix ave/chunk command <fix_ave_chunk>`, is that each requires a more
+The reason these various calculations are not part of the :doc:`fix
+ave/chunk command <fix_ave_chunk>`, is that each requires a more
 complicated operation than simply summing and averaging over per-atom
-values in each chunk.  For example, many of them require calculation
-of a center of mass, which requires summing mass\*position over the
-atoms and then dividing by summed mass.
+values in each chunk.  For example, many of them require calculation of
+a center of mass, which requires summing mass\*position over the atoms
+and then dividing by summed mass.
 
 All of these computes produce a global vector or global array as
 output, with one or more values per chunk.  The output can be used in
@@ -118,9 +123,10 @@ various ways:
 * As input to the :doc:`fix ave/histo <fix_ave_histo>` command to
   histogram values across chunks.  E.g. a histogram of cluster sizes or
   molecule diffusion rates.
-* As input to special functions of :doc:`equal-style variables <variable>`, like sum() and max() and ave().  E.g. to
-  find the largest cluster or fastest diffusing molecule or average
-  radius-of-gyration of a set of molecules (chunks).
+* As input to special functions of :doc:`equal-style variables
+  <variable>`, like sum() and max() and ave().  E.g. to find the largest
+  cluster or fastest diffusing molecule or average radius-of-gyration of
+  a set of molecules (chunks).
 
 Other chunk commands:
 ---------------------
@@ -138,9 +144,10 @@ spatially average per-chunk values calculated by a per-chunk compute.
 
 The :doc:`compute reduce/chunk <compute_reduce_chunk>` command reduces a
 peratom value across the atoms in each chunk to produce a value per
-chunk.  When used with the :doc:`compute chunk/spread/atom <compute_chunk_spread_atom>` command it can
-create peratom values that induce a new set of chunks with a second
-:doc:`compute chunk/atom <compute_chunk_atom>` command.
+chunk.  When used with the :doc:`compute chunk/spread/atom
+<compute_chunk_spread_atom>` command it can create peratom values that
+induce a new set of chunks with a second :doc:`compute chunk/atom
+<compute_chunk_atom>` command.
 
 Example calculations with chunks
 --------------------------------
diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst
index 9eafe7cd5a..f25a994764 100644
--- a/doc/src/compute_reduce.rst
+++ b/doc/src/compute_reduce.rst
@@ -206,11 +206,13 @@ IDs and the bond stretch will be printed with thermodynamic output.
 
 The *inputs* keyword allows selection of whether all the inputs are
 per-atom or local quantities.  As noted above, all the inputs must be
-the same kind (per-atom or local).  Per-atom is the default setting.
-If a compute or fix is specified as an input, it must produce per-atom
-or local data to match this setting.  If it produces both, e.g. for
+the same kind (per-atom or local).  Per-atom is the default setting.  If
+a compute or fix is specified as an input, it must produce per-atom or
+local data to match this setting.  If it produces both, like for example
 the :doc:`compute voronoi/atom <compute_voronoi_atom>` command, then
-this keyword selects between them.
+this keyword selects between them.  If a compute *only* produces local
+data, like for example the :doc:`compute bond/local <compute_bond_local>
+command`, the setting "inputs local" is *required*.
 
 ----------
 
diff --git a/doc/src/compute_reduce_chunk.rst b/doc/src/compute_reduce_chunk.rst
index 8ec19ade66..091604c0b2 100644
--- a/doc/src/compute_reduce_chunk.rst
+++ b/doc/src/compute_reduce_chunk.rst
@@ -37,55 +37,57 @@ Description
 
 Define a calculation that reduces one or more per-atom vectors into
 per-chunk values.  This can be useful for diagnostic output.  Or when
-used in conjunction with the :doc:`compute chunk/spread/atom <compute_chunk_spread_atom>` command it can be
-used to create per-atom values that induce a new set of chunks with a
-second :doc:`compute chunk/atom <compute_chunk_atom>` command.  An
-example is given below.
+used in conjunction with the :doc:`compute chunk/spread/atom
+<compute_chunk_spread_atom>` command it can be used to create per-atom
+values that induce a new set of chunks with a second :doc:`compute
+chunk/atom <compute_chunk_atom>` command.  An example is given below.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
-to a single chunk (or no chunk).  The ID for this command is specified
-as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
-doc pages for details of how chunks can be defined and examples of how
-they can be used to measure properties of a system.
+In LAMMPS, chunks are collections of atoms defined by a :doc:`compute
+chunk/atom <compute_chunk_atom>` command, which assigns each atom to a
+single chunk (or no chunk).  The ID for this command is specified as
+chunkID.  For example, a single chunk could be the atoms in a molecule
+or atoms in a spatial bin.  See the :doc:`compute chunk/atom
+<compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>` doc pages for
+details of how chunks can be defined and examples of how they can be
+used to measure properties of a system.
 
 For each atom, this compute accesses its chunk ID from the specified
-*chunkID* compute.  The per-atom value from an input contributes
-to a per-chunk value corresponding the the chunk ID.
+*chunkID* compute.  The per-atom value from an input contributes to a
+per-chunk value corresponding the the chunk ID.
 
 The reduction operation is specified by the *mode* setting and is
 performed over all the per-atom values from the atoms in each chunk.
 The *sum* option adds the pre-atom values to a per-chunk total.  The
-*min* or *max* options find the minimum or maximum value of the
-per-atom values for each chunk.
+*min* or *max* options find the minimum or maximum value of the per-atom
+values for each chunk.
 
-Note that only atoms in the specified group contribute to the
-reduction operation.  If the *chunkID* compute returns a 0 for the
-chunk ID of an atom (i.e., the atom is not in a chunk defined by the
-:doc:`compute chunk/atom <compute_chunk_atom>` command), that atom will
-also not contribute to the reduction operation.  An input that is a
-compute or fix may define its own group which affects the quantities
-it returns.  For example, a compute with return a zero value for atoms
-that are not in the group specified for that compute.
+Note that only atoms in the specified group contribute to the reduction
+operation.  If the *chunkID* compute returns a 0 for the chunk ID of an
+atom (i.e., the atom is not in a chunk defined by the :doc:`compute
+chunk/atom <compute_chunk_atom>` command), that atom will also not
+contribute to the reduction operation.  An input that is a compute or
+fix may define its own group which affects the quantities it returns.
+For example, a compute with return a zero value for atoms that are not
+in the group specified for that compute.
 
 Each listed input is operated on independently.  Each input can be the
-result of a :doc:`compute <compute>` or :doc:`fix <fix>` or the evaluation
-of an atom-style :doc:`variable <variable>`.
+result of a :doc:`compute <compute>` or :doc:`fix <fix>` or the
+evaluation of an atom-style :doc:`variable <variable>`.
 
-Note that for values from a compute or fix, the bracketed index I can
-be specified using a wildcard asterisk with the index to effectively
+Note that for values from a compute or fix, the bracketed index I can be
+specified using a wildcard asterisk with the index to effectively
 specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
-"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or the
-number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to :math:`N`.  A leading
-asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to :math:`N` (inclusive).  A middle asterisk
-means all indices from m to n (inclusive).
+"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or
+the number of columns in the array (for *mode* = vector), then an
+asterisk with no numeric values means all indices from 1 to :math:`N`.
+A leading asterisk means all indices from 1 to n (inclusive).  A
+trailing asterisk means all indices from n to :math:`N` (inclusive).  A
+middle asterisk means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  For example, the following two compute reduce/chunk
-commands are equivalent, since the
-:doc:`compute property/chunk <compute_property_chunk>` command creates a per-atom
+had been listed one by one.  For example, the following two compute
+reduce/chunk commands are equivalent, since the :doc:`compute
+property/chunk <compute_property_chunk>` command creates a per-atom
 array with 3 columns:
 
 .. code-block:: LAMMPS
@@ -164,13 +166,14 @@ Output info
 """""""""""
 
 This compute calculates a global vector if a single input value is
-specified, otherwise a global array is output.  The number of columns
-in the array is the number of inputs provided.  The length of the
-vector or the number of vector elements or array rows = the number of
-chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The vector or array can
-be accessed by any command that uses global values from a compute as
-input.  See the :doc:`Howto output <Howto_output>` page for an
-overview of LAMMPS output options.
+specified, otherwise a global array is output.  The number of columns in
+the array is the number of inputs provided.  The length of the vector or
+the number of vector elements or array rows = the number of chunks
+*Nchunk* as calculated by the specified :doc:`compute chunk/atom
+<compute_chunk_atom>` command.  The vector or array can be accessed by
+any command that uses global values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+options.
 
 The per-atom values for the vector or each column of the array will be
 in whatever :doc:`units <units>` the corresponding input value is in.
@@ -183,7 +186,9 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute chunk/atom <compute_chunk_atom>`, :doc:`compute reduce <compute_reduce>`, :doc:`compute chunk/spread/atom <compute_chunk_spread_atom>`
+:doc:`compute chunk/atom <compute_chunk_atom>`,
+:doc:`compute reduce <compute_reduce>`,
+:doc:`compute chunk/spread/atom <compute_chunk_spread_atom>`
 
 Default
 """""""
diff --git a/doc/src/group.rst b/doc/src/group.rst
index 15ab0c9dc8..a7a29467ff 100644
--- a/doc/src/group.rst
+++ b/doc/src/group.rst
@@ -162,7 +162,7 @@ potential energy is above the threshold value :math:`-3.0`.
    compute         1 all pe/atom
    compute         2 all reduce sum c_1
    thermo_style    custom step temp pe c_2
-   run             0
+   run             0 post no
 
    variable        eatom atom "c_1 > -3.0"
    group           hienergy variable eatom
@@ -173,7 +173,7 @@ Note that these lines
 
    compute         2 all reduce sum c_1
    thermo_style    custom step temp pe c_2
-   run             0
+   run             0 post no
 
 are necessary to ensure that the "eatom" variable is current when the
 group command invokes it.  Because the eatom variable computes the

From eafef460e289f004230f3f1300507619ea1e206c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2024 19:24:35 -0400
Subject: [PATCH 280/336] silence compiler warning

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

diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index 346df8bf93..aba8ccf486 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -715,7 +715,7 @@ void PPPMDispDielectric::fieldforce_c_ad()
 {
   int i,l,m,n,nx,ny,nz,mx,my,mz;
   FFT_SCALAR dx,dy,dz;
-  FFT_SCALAR ekx,eky,ekz,u;
+  FFT_SCALAR ekx,eky,ekz;
   double s1,s2,s3;
   double sf = 0.0;
 

From c15c4d23bb50bdfc19cc2a2a15e2a739a1de7c58 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2024 19:30:30 -0400
Subject: [PATCH 281/336] fix spelling/syntax issues

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

diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst
index f25a994764..e5c99a478f 100644
--- a/doc/src/compute_reduce.rst
+++ b/doc/src/compute_reduce.rst
@@ -211,8 +211,8 @@ a compute or fix is specified as an input, it must produce per-atom or
 local data to match this setting.  If it produces both, like for example
 the :doc:`compute voronoi/atom <compute_voronoi_atom>` command, then
 this keyword selects between them.  If a compute *only* produces local
-data, like for example the :doc:`compute bond/local <compute_bond_local>
-command`, the setting "inputs local" is *required*.
+data, like for example the :doc:`compute bond/local command
+<compute_bond_local>`, the setting "inputs local" is *required*.
 
 ----------
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 2754e4bb1c..0708a14882 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1286,6 +1286,7 @@ gcc
 gcmc
 gdot
 GeC
+Geesthacht
 Geier
 gencode
 Geocomputing
@@ -4219,6 +4220,7 @@ zeeman
 Zeeman
 Zemer
 zenodo
+Zentrum
 Zepeda
 zflag
 Zhang

From 8156e5661749dfb3b6d4e82b92d4f909e2571365 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2024 19:31:40 -0400
Subject: [PATCH 282/336] be more paranoid about Sphinx updates breaking
 extensions we use

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 4b9e1a4e48..acf575fe58 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,4 +1,4 @@
-Sphinx >= 5.3.0, <9.0
+Sphinx >= 5.3.0, <8.2.0
 sphinxcontrib-spelling
 sphinxcontrib-jquery
 sphinx-design

From f7291713f534c981c513a662c61e9c25a7e2e295 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2024 19:34:56 -0400
Subject: [PATCH 283/336] error out when fix nve is used with additional
 arguments

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

diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index 30c1f24867..58a5677b92 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -15,6 +15,7 @@
 #include "fix_nve.h"
 
 #include "atom.h"
+#include "error.h"
 #include "force.h"
 #include "respa.h"
 #include "update.h"
@@ -28,7 +29,11 @@ FixNVE::FixNVE(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
   if (!utils::strmatch(style,"^nve/sphere") && narg < 3)
-    utils::missing_cmd_args(FLERR, "fix nve", error);
+    utils::missing_cmd_args(FLERR, fmt::format("fix {}", style), error);
+
+  auto plain_style = utils::strip_style_suffix(style, lmp);
+  if (utils::strmatch(plain_style, "^nve$") && narg > 3)
+    error->all(FLERR, "Unsupported additional arguments for fix {}", style);
 
   dynamic_group_allow = 1;
   time_integrate = 1;

From 1c9daad65749bda99af7974db25e310965beb644 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2024 21:57:17 -0400
Subject: [PATCH 284/336] change tutorial download URL to tutorial website

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

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index fe6b8c5391..c8a715cf6b 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -2016,8 +2016,8 @@ bool LammpsGui::eventFilter(QObject *watched, QEvent *event)
 }
 
 // LAMMPS geturl command with current location of the input and solution files on the web
-static const QString geturl = "geturl https://raw.githubusercontent.com/akohlmey/"
-                              "lammps-tutorials-inputs/main/tutorial%1/%2 output %2 verify no";
+static const QString geturl = "geturl https://raw.githubusercontent.com/lammpstutorials/"
+    "lammpstutorials-article/refs/heads/main/files/tutorial%1/%2 output %2 verify no";
 
 void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, bool getsolution)
 {

From 1e63f031f0e7348cad2642a7e6c72eacec3d32d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2024 22:52:40 -0400
Subject: [PATCH 285/336] remove empirical filter to remove outliers from
 corrupted data

---
 tools/lammps-gui/chartviewer.cpp | 21 ---------------------
 1 file changed, 21 deletions(-)

diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp
index eb5444de8e..8543da166a 100644
--- a/tools/lammps-gui/chartviewer.cpp
+++ b/tools/lammps-gui/chartviewer.cpp
@@ -423,27 +423,6 @@ void ChartViewer::add_data(int step, double data)
 {
     if (last_step < step) {
         last_step = step;
-
-        // do not add data that deviates by more than 4 sigma from the average
-        // over the last 5 to 20 data items.  this is a hack to work around
-        // getting corrupted data from lammps_get_last_thermo()
-        const auto &points = series->points();
-        const auto count   = points.count();
-        if (count > 4) {
-            double ysum   = 0.0;
-            double ysumsq = 0.0;
-            int first     = count - 20;
-            if (first < 0) first = 0;
-            for (int i = first; i < count; ++i) {
-                double val = points[i].y();
-                ysum += val;
-                ysumsq += val * val;
-            }
-            const double num   = count - first;
-            const double avg   = ysum / num;
-            const double avgsq = ysumsq / num;
-            if (fabs(data - avg) > (5.0 * sqrt(avgsq - (avg * avg)))) return;
-        }
         series->append(step, data);
 
         QSettings settings;

From 383ae086e5e65b62fda05e76146d0a839cae666c Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Sun, 13 Oct 2024 22:54:54 -0500
Subject: [PATCH 286/336] skip in.icos due to the minimize command

---
 .github/workflows/kokkos-regression.yaml         | 3 ++-
 tools/regression-tests/config_kokkos.yaml        | 1 +
 tools/regression-tests/config_kokkos_openmp.yaml | 3 ++-
 3 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 1965ca7f94..81b72cd1e4 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -63,6 +63,7 @@ jobs:
               -D PKG_BROWNIAN=on \
               -D PKG_CLASS2=on \
               -D PKG_COLLOID=on \
+              -D PKG_CORESHELL=on \
               -D PKG_DIPOLE=on \
               -D PKG_DPD-BASIC=on \
               -D PKG_GRANULAR=on \
@@ -79,7 +80,7 @@ jobs:
       shell: bash
       run: |
         source linuxenv/bin/activate
-        python3 tools/regression-tests/get_kokkos_input.py --examples-top-level=examples --filter-out="balance;fire;mdi;mliap;pace;prd;pour;python;snap"
+        python3 tools/regression-tests/get_kokkos_input.py --examples-top-level=examples --filter-out="balance;fire;gcmc;mdi;mliap;neb;pace;prd;pour;python;snap"
 
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \
diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index fbf53ece80..bfb67793da 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -31,6 +31,7 @@
   skip:
     [
       in.min.box,
+      in.icos,
     ]
 
   timeout: 120
diff --git a/tools/regression-tests/config_kokkos_openmp.yaml b/tools/regression-tests/config_kokkos_openmp.yaml
index d12ef7a27b..8df487b1bb 100644
--- a/tools/regression-tests/config_kokkos_openmp.yaml
+++ b/tools/regression-tests/config_kokkos_openmp.yaml
@@ -20,10 +20,11 @@
     E_vdwl:
       abs: 1e-3
       rel: 1e-7
-  
+
   skip:
     [
       in.min.box,
+      in.icos,
     ]
 
   timeout: 120

From 292ca89cb0dfdbc5ff9d2ce68d1abad311786ee8 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Oct 2024 09:41:23 +0200
Subject: [PATCH 287/336] add extract() function to angle_amoeba.h

---
 src/AMOEBA/angle_amoeba.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
index 24cf12c50e..0110a1f1a4 100644
--- a/src/AMOEBA/angle_amoeba.h
+++ b/src/AMOEBA/angle_amoeba.h
@@ -36,6 +36,7 @@ class AngleAmoeba : public Angle {
   void read_restart(FILE *) override;
   void write_data(FILE *) override;
   double single(int, int, int, int) override;
+  void *extract(const char *, int &) override;
 
  protected:
   int *pflag, *ubflag;

From 0c61cb02cce838de805308c4ffaedea3bdd42dce Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Oct 2024 09:42:04 +0200
Subject: [PATCH 288/336] add extract() function to angle_amoeba.cpp

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

diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 54fc3e9f9a..3b937568ff 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -868,3 +868,19 @@ double AngleAmoeba::single(int type, int i1, int i2, int i3)
 
   return energy;
 }
+
+/* ----------------------------------------------------------------------
+   return ptr to internal members upon request
+------------------------------------------------------------------------ */
+
+void *AngleAmoeba::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str, "k2") == 0) return (void *) k2;
+  if (strcmp(str, "k3") == 0) return (void *) k3;
+  if (strcmp(str, "k4") == 0) return (void *) k4;
+  if (strcmp(str, "k5") == 0) return (void *) k5;
+  if (strcmp(str, "k6") == 0) return (void *) k6;
+  if (strcmp(str, "theta0") == 0) return (void *) theta0;
+  return nullptr;
+}

From 74af88bafd8f152f98de44c5885be19d31172ffb Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Oct 2024 09:43:07 +0200
Subject: [PATCH 289/336] unit test for extract() in angle-amoeba.yaml

---
 unittest/force-styles/tests/angle-amoeba.yaml | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/unittest/force-styles/tests/angle-amoeba.yaml b/unittest/force-styles/tests/angle-amoeba.yaml
index 6265ce09fd..e94a3c3b62 100644
--- a/unittest/force-styles/tests/angle-amoeba.yaml
+++ b/unittest/force-styles/tests/angle-amoeba.yaml
@@ -20,7 +20,13 @@ angle_coeff: ! |
   * ub 0.0 0.0
   4 ub -7.6 1.5537
 equilibrium: 4 1.9320794819577227 1.9687313962496038 2.1676989309769574 1.8936822384138474
-extract: ! ""
+extract: ! |
+  k2 1
+  k3 1
+  k4 1
+  k5 1
+  k6 1
+  theta0 1
 natoms: 29
 init_energy: 22.644137017730763
 init_stress: ! |2-

From 1a6544a04c88fa5231f63deb60ca055fdbacaad8 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Oct 2024 11:29:47 +0200
Subject: [PATCH 290/336] add extract() function to angle_mesocnt.h

---
 src/MESONT/angle_mesocnt.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
index 50e06c68ce..289ed97a0b 100644
--- a/src/MESONT/angle_mesocnt.h
+++ b/src/MESONT/angle_mesocnt.h
@@ -41,6 +41,7 @@ class AngleMesoCNT : public Angle {
   void read_restart(FILE *) override;
   void write_data(FILE *) override;
   double single(int, int, int, int) override;
+  void *extract(const char *, int &) override;
 
  protected:
   int *buckling;

From 6478cd98e98c7747523cf017a552dfa18ee3d1fe Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Mon, 14 Oct 2024 11:30:20 +0200
Subject: [PATCH 291/336] add extract() function to angle_mesocnt.cpp

---
 src/MESONT/angle_mesocnt.cpp | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
index c6dae4b0fb..1394edc4c1 100644
--- a/src/MESONT/angle_mesocnt.cpp
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -396,3 +396,14 @@ double AngleMesoCNT::single(int type, int i1, int i2, int i3)
   else
     return kb[type] * dtheta + thetab[type] * (kh[type] * thetab[type] - kb[type]);
 }
+
+/* ----------------------------------------------------------------------
+   return ptr to internal members upon request
+------------------------------------------------------------------------ */
+
+void *AngleMesoCNT::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str, "theta0") == 0) return (void *) theta0;
+  return nullptr;
+}

From db3416c4b30284a221937dd32fba69b6c6f6821c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Oct 2024 08:19:53 -0400
Subject: [PATCH 292/336] Apply corrections from code review by @simongravelle

Co-authored-by: Simon Gravelle <simon.gravelle@live.fr>
---
 doc/src/compute_reduce_chunk.rst | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/compute_reduce_chunk.rst b/doc/src/compute_reduce_chunk.rst
index 091604c0b2..eeadd50a97 100644
--- a/doc/src/compute_reduce_chunk.rst
+++ b/doc/src/compute_reduce_chunk.rst
@@ -53,11 +53,11 @@ used to measure properties of a system.
 
 For each atom, this compute accesses its chunk ID from the specified
 *chunkID* compute.  The per-atom value from an input contributes to a
-per-chunk value corresponding the the chunk ID.
+per-chunk value corresponding the chunk ID.
 
 The reduction operation is specified by the *mode* setting and is
 performed over all the per-atom values from the atoms in each chunk.
-The *sum* option adds the pre-atom values to a per-chunk total.  The
+The *sum* option adds the per-atom values to a per-chunk total.  The
 *min* or *max* options find the minimum or maximum value of the per-atom
 values for each chunk.
 
@@ -67,7 +67,7 @@ atom (i.e., the atom is not in a chunk defined by the :doc:`compute
 chunk/atom <compute_chunk_atom>` command), that atom will also not
 contribute to the reduction operation.  An input that is a compute or
 fix may define its own group which affects the quantities it returns.
-For example, a compute with return a zero value for atoms that are not
+For example, a compute will return a zero value for atoms that are not
 in the group specified for that compute.
 
 Each listed input is operated on independently.  Each input can be the

From 38500c647b42bb0aa76f9bd91f02074636f05d6d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Oct 2024 09:41:45 -0400
Subject: [PATCH 293/336] move cursor to end of log buffer before inserting new
 text

---
 tools/lammps-gui/lammpsgui.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp
index c8a715cf6b..fb38b6fc92 100644
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@@ -988,6 +988,7 @@ void LammpsGui::logupdate()
     if (logwindow) {
         const auto text = capturer->GetChunk();
         if (text.size() > 0) {
+            logwindow->moveCursor(QTextCursor::End);
             logwindow->insertPlainText(text.c_str());
             logwindow->moveCursor(QTextCursor::End);
             logwindow->textCursor().deleteChar();

From 3e7642bc8cb1a9062ee5b7548ca5ae63e016225d Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndtrung@uchicago.edu>
Date: Mon, 14 Oct 2024 09:43:08 -0500
Subject: [PATCH 294/336] fix artifact names, allow to run quick test with a
 given input list

---
 .github/workflows/kokkos-regression.yaml | 3 ++-
 tools/regression-tests/run_tests.py      | 8 ++++++++
 2 files changed, 10 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 81b72cd1e4..04f64b94b2 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -86,6 +86,7 @@ jobs:
                --lmp-bin=build/lmp \
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
                --list-input=input-list-pair-kk.txt \
+               --quick --quick-max=100 \
                --output-file=output-pair.xml \
                --progress-file=progress-pair.yaml \
                --log-file=run-pair.log \
@@ -97,6 +98,6 @@ jobs:
       uses: actions/upload-artifact@v4
       with:
         name: kokkos-regression-test-artifact
-        path: kokkos-regression-test.tar
+        path: kokkos-regression-test*.tar
 
 
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 9d9499efc9..4af39522ae 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -1370,6 +1370,14 @@ if __name__ == "__main__":
                         example_inputs.append(input)
                         num_inputscripts += 1
 
+            # allow to select randomly some input scripts at this point if quick is set to be True
+            if quick:
+                if len(example_inputs) > quick_max:
+                    example_inputs = random.sample(example_inputs, quick_max)
+                    msg = "\nTesting " + str(quick_max) + " randomly selected inputs"
+                    print(msg)
+                    logger.info(msg)
+
             example_subfolders = folder_list
             msg = f"\nThere are {num_inputscripts} input scripts listed in {list_input}."
             print(msg)

From b0f2484441fc09d2efc3e9e808d3f7f734f861d1 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 14 Oct 2024 10:45:53 -0500
Subject: [PATCH 295/336] fix logic bug with allowing quick_max to run without
 requiring quick to be True

---
 tools/regression-tests/run_tests.py | 15 +++++++--------
 1 file changed, 7 insertions(+), 8 deletions(-)

diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 4af39522ae..5be3b6cd2f 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -1123,7 +1123,7 @@ if __name__ == "__main__":
                         help="Determine which test inputs have commands changed between a branch and the head")
     parser.add_argument("--quick-branch", dest="quick_branch", default=quick_branch,
                         help="Branch to which compare the current head to for changed styles")
-    parser.add_argument("--quick-max", dest="quick_max", default=50,
+    parser.add_argument("--quick-max", dest="quick_max", default=0,
                         help="Maximum number of inputs to randomly select")
     parser.add_argument("--quick-reference", dest="quick_reference", default=quick_reference,
                         help="Reference YAML file with progress data from full regression test run")
@@ -1370,13 +1370,12 @@ if __name__ == "__main__":
                         example_inputs.append(input)
                         num_inputscripts += 1
 
-            # allow to select randomly some input scripts at this point if quick is set to be True
-            if quick:
-                if len(example_inputs) > quick_max:
-                    example_inputs = random.sample(example_inputs, quick_max)
-                    msg = "\nTesting " + str(quick_max) + " randomly selected inputs"
-                    print(msg)
-                    logger.info(msg)
+            # allow to select randomly some input scripts at this point if quick_max is set
+            if quick_max > 0 and len(example_inputs) > quick_max:
+                example_inputs = random.sample(example_inputs, quick_max)
+                msg = "\nTesting " + str(quick_max) + " randomly selected inputs"
+                print(msg)
+                logger.info(msg)
 
             example_subfolders = folder_list
             msg = f"\nThere are {num_inputscripts} input scripts listed in {list_input}."

From eadb2f2eb1e858fac715646a8f36ec4b02a92786 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndtrung@uchicago.edu>
Date: Mon, 14 Oct 2024 11:23:08 -0500
Subject: [PATCH 296/336] fix the workflow file for not turning on quick

---
 .github/workflows/kokkos-regression.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 04f64b94b2..5779ede52a 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -86,7 +86,7 @@ jobs:
                --lmp-bin=build/lmp \
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
                --list-input=input-list-pair-kk.txt \
-               --quick --quick-max=100 \
+               --quick-max=100 \
                --output-file=output-pair.xml \
                --progress-file=progress-pair.yaml \
                --log-file=run-pair.log \

From b9e4c6e1e7be9464fea36599106008db68f5f139 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 14 Oct 2024 14:55:26 -0500
Subject: [PATCH 297/336] re-enable matrix tests

---
 .github/workflows/kokkos-regression.yaml | 37 ++++++++++++++++--------
 1 file changed, 25 insertions(+), 12 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 5779ede52a..4a202b664f 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -1,5 +1,5 @@
 # GitHub action to build LAMMPS on Linux and run selected regression tests
-name: "Kokkos Regression Test"
+name: "Kokkos OpenMP Regression Test"
 
 on:
   pull_request:
@@ -16,6 +16,10 @@ jobs:
     runs-on: ubuntu-latest
     env:
       CCACHE_DIR: ${{ github.workspace }}/.ccache
+    strategy:
+      max-parallel: 4
+      matrix:
+        idx: [ 'pair', 'fix', 'compute', 'misc' ]
 
     steps:
     - name: Checkout repository
@@ -80,24 +84,33 @@ jobs:
       shell: bash
       run: |
         source linuxenv/bin/activate
-        python3 tools/regression-tests/get_kokkos_input.py --examples-top-level=examples --filter-out="balance;fire;gcmc;mdi;mliap;neb;pace;prd;pour;python;snap"
+        python3 tools/regression-tests/get_kokkos_input.py \
+               --examples-top-level=examples \
+               --filter-out="balance;fire;gcmc;mdi;mliap;neb;pace;prd;pour;python;snap"
 
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
-               --list-input=input-list-pair-kk.txt \
-               --quick-max=100 \
-               --output-file=output-pair.xml \
-               --progress-file=progress-pair.yaml \
-               --log-file=run-pair.log \
-               --verbose
+               --list-input=input-list-${{ matrix.idx }}-kk.txt \
+               --output-file=output-${{ matrix.idx }}.xml \
+               --progress-file=progress-${{ matrix.idx }}.yaml \
+               --log-file=run-${{ matrix.idx }}.log \
+               --quick-max=100 --verbose
 
-        tar -cvf kokkos-regression-test-pair.tar run-pair.log progress-pair.yaml output-pair.xml
+        tar -cvf kokkos-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml
 
     - name: Upload artifacts
       uses: actions/upload-artifact@v4
       with:
-        name: kokkos-regression-test-artifact
-        path: kokkos-regression-test*.tar
-
+        name: kokkos-regression-test-artifact-${{ matrix.idx }}
+        path: kokkos-regression-test-${{ matrix.idx }}.tar
 
+  merge:
+    runs-on: ubuntu-latest
+    needs: build
+    steps:
+      - name: Merge Artifacts
+        uses: actions/upload-artifact/merge@v4
+        with:
+          name: merged-kokkos-regresssion-artifact
+          pattern: kokkos-regression-test-artifact-*

From c533ca0af12b868477ed8c83718c1fdf6a239354 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 14 Oct 2024 16:05:21 -0500
Subject: [PATCH 298/336] handle the cases where num steps do not match with
 the reference log files

---
 .github/workflows/kokkos-regression.yaml      |  2 +-
 tools/regression-tests/config_kokkos.yaml     | 23 ++++----------
 .../config_kokkos_openmp.yaml                 |  6 ----
 tools/regression-tests/run_tests.py           | 30 +++++++++++++++++--
 4 files changed, 34 insertions(+), 27 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 4a202b664f..1670fc4e8c 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -19,7 +19,7 @@ jobs:
     strategy:
       max-parallel: 4
       matrix:
-        idx: [ 'pair', 'fix', 'compute', 'misc' ]
+        idx: [ 'pair', 'compute', 'misc' ]
 
     steps:
     - name: Checkout repository
diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index bfb67793da..455d1ad0dd 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -7,32 +7,19 @@
   tolerance:
     PotEng:
       abs: 1e-4
-      rel: 1e-7
+      rel: 1e-6
     TotEng:
       abs: 1e-4
-      rel: 1e-7
+      rel: 1e-6
     Press:
       abs: 1e-4
-      rel: 1e-7
+      rel: 1e-6
     Temp:
       abs: 1e-4
-      rel: 1e-7
+      rel: 1e-6
     E_vdwl:
       abs: 1e-3
-      rel: 1e-7
-  overrides:
-    in.rigid.tnr:
-      Temp:
-        abs: 1e-3
-        rel: 1e-5
-      Press:
-        abs: 1e-2
-        rel: 1e-4
-  skip:
-    [
-      in.min.box,
-      in.icos,
-    ]
+      rel: 1e-6
 
   timeout: 120
   nugget: 1.0
diff --git a/tools/regression-tests/config_kokkos_openmp.yaml b/tools/regression-tests/config_kokkos_openmp.yaml
index 8df487b1bb..1979d54b6a 100644
--- a/tools/regression-tests/config_kokkos_openmp.yaml
+++ b/tools/regression-tests/config_kokkos_openmp.yaml
@@ -21,12 +21,6 @@
       abs: 1e-3
       rel: 1e-7
 
-  skip:
-    [
-      in.min.box,
-      in.icos,
-    ]
-
   timeout: 120
   nugget: 1.0
   epsilon: 1e-16
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 5be3b6cd2f..cb418c98da 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -584,6 +584,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
         failed_rel_output = []
         num_checks = 0
         mismatched_columns = False
+        mismatched_num_steps = False
 
         for irun in range(num_runs):
             num_fields = len(thermo[irun]['keywords'])
@@ -596,6 +597,13 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
 
             # get the total number of the thermo output lines
             nthermo_steps = len(thermo[irun]['data'])
+            nthermo_steps_ref = len(thermo_ref[irun]['data'])
+
+            if nthermo_steps_ref != nthermo_steps:
+                logger.info(f"     failed: Number of thermo steps in {logfilename} ({nthermo_steps})")
+                logger.info(f"     is different from that in the reference log ({nthermo_steps_ref}) in run {irun}.")
+                mismatched_num_steps = True   
+                continue
 
             # get the output at the last timestep
             thermo_step = nthermo_steps - 1
@@ -647,12 +655,30 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
                     print(f"        {thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}")
 
         # after all runs completed, or are interrupted in one of the runs (mismatched_columns = True)
-
         if mismatched_columns == True:
-            msg = f"     mismatched log files after the first run. Check both log files for more details."
+            msg = f"     mismatched columns in the log files after the first run. Check both log files for more details."
             print(msg)
             logger.info(msg)
             result.status = "thermo checks failed due to mismatched log files after the first run"
+            results.append(result)
+            progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
+            progress.close()
+            num_error = num_error + 1
+            test_id = test_id + 1
+            continue
+
+        # some runs that involve the minimize command that leads to different number of steps vs the reference log file
+        if mismatched_num_steps == True:
+            msg = f"     mismatched num steps in the log files. Check both log files for more details."
+            print(msg)
+            logger.info(msg)
+            result.status = "thermo checks failed due to mismatched log files "
+            results.append(result)
+            progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
+            progress.close()
+            num_error = num_error + 1
+            test_id = test_id + 1
+            continue
 
         result.status = ""
         if num_abs_failed > 0:

From a354ad8d64ca29e04d8f540c0384738cacfb4900 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 14 Oct 2024 17:20:04 -0500
Subject: [PATCH 299/336] add pair back to the matrix entries

---
 .github/workflows/kokkos-regression.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 1670fc4e8c..4a202b664f 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -19,7 +19,7 @@ jobs:
     strategy:
       max-parallel: 4
       matrix:
-        idx: [ 'pair', 'compute', 'misc' ]
+        idx: [ 'pair', 'fix', 'compute', 'misc' ]
 
     steps:
     - name: Checkout repository

From 6e32470cfa8ac73c94d823e0d4d880d2a746c19f Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 14 Oct 2024 23:27:06 -0500
Subject: [PATCH 300/336] distinguish the error tests vs failed tests

---
 tools/regression-tests/run_tests.py | 46 +++++++++++++++++++----------
 1 file changed, 30 insertions(+), 16 deletions(-)

diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index cb418c98da..006be9663d 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -147,10 +147,12 @@ class TestResult:
 def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, failure_file, walltime_ref=1, verbose=False, last_progress=None, output_buf=None):
 
     num_tests = len(input_list)
+
+    num_skipped = 0 
+    num_error = 0
+    num_failed = 0
     num_completed = 0
     num_passed = 0
-    num_skipped = 0
-    num_error = 0
     num_memleak = 0
     test_id = 0
 
@@ -498,14 +500,14 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             if thermo_ref:
                 num_runs_ref = len(thermo_ref)
             else:
-                # thhe thermo_ref dictionary is empty
+                # the thermo_ref dictionary is empty
                 logger.info(f"    failed, error parsing the reference log file {thermo_ref_file}.")
                 result.status = "skipped numerical checks due to parsing the reference log file"
                 results.append(result)
                 progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': 'completed, numerical checks skipped, unsupported log file format', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
                 progress.close()
                 num_completed = num_completed + 1
-                num_error = num_error + 1
+                num_failed = num_failed + 1
                 test_id = test_id + 1
                 continue
         else:
@@ -529,7 +531,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
                 progress.close()
                 failure.write(msg)
                 num_completed = num_completed + 1
-                num_error = num_error + 1
+                num_failed = num_failed + 1
                 test_id = test_id + 1
                 continue
 
@@ -544,7 +546,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             results.append(result)
             progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
             progress.close()
-            num_error = num_error + 1
+            num_completed = num_completed + 1
+            num_failed = num_failed + 1
             test_id = test_id + 1
             continue
 
@@ -560,7 +563,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             results.append(result)
             progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
             progress.close()
-            num_error = num_error + 1
+            num_completed = num_completed + 1
+            num_failed = num_failed + 1
             test_id = test_id + 1
             continue
 
@@ -663,7 +667,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             results.append(result)
             progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
             progress.close()
-            num_error = num_error + 1
+            num_completed = num_completed + 1
+            num_failed = num_failed + 1
             test_id = test_id + 1
             continue
 
@@ -676,7 +681,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             results.append(result)
             progress.write(f"{{ '{input}': {{ 'folder': '{input_folder}', 'status': '{result.status}', 'walltime': '{walltime}', 'walltime_norm': '{walltime_norm}' }} }}\n")
             progress.close()
-            num_error = num_error + 1
+            num_completed = num_completed + 1
+            num_failed = num_failed + 1
             test_id = test_id + 1
             continue
 
@@ -713,9 +719,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             num_passed = num_passed + 1
         else:
             result.status = f" 'status': 'failed', 'abs_diff_failed': '{num_abs_failed}', 'rel_diff_failed': '{num_rel_failed}' "
-            num_error = num_error + 1
+            num_failed = num_failed + 1
 
-        
         results.append(result)
 
         # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun")
@@ -745,6 +750,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
              'num_passed': num_passed,
              'num_skipped': num_skipped,
              'num_error': num_error,
+             'num_failed': num_failed,
              'num_memleak':  num_memleak,
            }
     return stat
@@ -1489,6 +1495,7 @@ if __name__ == "__main__":
     passed_tests = 0
     skipped_tests = 0
     error_tests = 0
+    failed_tests = 0
     memleak_tests = 0
 
     # default setting is to use inplace_input
@@ -1545,6 +1552,7 @@ if __name__ == "__main__":
             skipped_tests += stat['num_skipped']
             passed_tests += stat['num_passed']
             error_tests += stat['num_error']
+            failed_tests += stat['num_failed']
             memleak_tests += stat['num_memleak']
 
             # append the results to the all_results list
@@ -1564,26 +1572,32 @@ if __name__ == "__main__":
         skipped_tests = stat['num_skipped']
         passed_tests = stat['num_passed']
         error_tests = stat['num_error']
+        failed_tests = stat['num_failed']
         memleak_tests = stat['num_memleak']
 
         all_results.extend(results)
 
-    # print out summary
+    # print out summary:
+    #  error_tests = number of runs that errored out
+    #  failed_tests = number of runs that failed the numerical checks, including missing the reference log files, different num runs and num steps in a run
+    #  completed_tests = number of runs that reached the end (Total wall time printed out) = failed_sests + passed_tests
+
     msg = "\nSummary:\n"
     msg += f"  Total number of input scripts: {total_tests}\n"
     msg += f"  - Skipped  : {skipped_tests}\n"
-    msg += f"  - Failed   : {error_tests}\n"
+    msg += f"  - Error    : {error_tests}\n"
     msg += f"  - Completed: {completed_tests}\n"
+    msg += f"     - failed   : {failed_tests}\n"
 
     # print notice to GitHub
     if 'GITHUB_STEP_SUMMARY' in os.environ:
         with open(os.environ.get('GITHUB_STEP_SUMMARY'), 'w') as f:
-            print(f"Skipped: {skipped_tests}  Failed: {error_tests}  Completed: {completed_tests}", file=f)
+            print(f"Skipped: {skipped_tests}  Error: {error_tests} Failed: {failed_tests}  Completed: {completed_tests}", file=f)
 
     if memleak_tests < completed_tests and 'valgrind' in config['mpiexec']:
-        msg += f"    - memory leak detected  : {memleak_tests}\n"
+        msg += f"     - memory leak detected  : {memleak_tests}\n"
     if passed_tests <= completed_tests:
-        msg += f"    - numerical tests passed: {passed_tests}\n"
+        msg += f"     - numerical tests passed: {passed_tests}\n"
     msg += "\nOutput:\n"
     msg += f"  - List of failed inputs         : {failure_file}\n"
     msg += f"  - Status of the tested inputs   : {progress_file}\n"

From 8503cac2ce5b402c5106480d2dba8d5fb5cc74b9 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 14 Oct 2024 23:44:02 -0500
Subject: [PATCH 301/336] update README to explain how to set nprocs in the
 config file

---
 tools/regression-tests/README | 12 ++++++++++--
 1 file changed, 10 insertions(+), 2 deletions(-)

diff --git a/tools/regression-tests/README b/tools/regression-tests/README
index 1342e50310..b698be6669 100644
--- a/tools/regression-tests/README
+++ b/tools/regression-tests/README
@@ -106,7 +106,7 @@ An example of the test configuration `config.yaml` is given as below.
 
   ---
     lmp_binary: ""
-    nprocs: "4"
+    nprocs: ""
     args: "-cite none"
     mpiexec: "mpirun"
     mpiexec_numproc_flag: "-np"
@@ -135,7 +135,8 @@ An example of the test configuration `config.yaml` is given as below.
           abs: 1e-2
           rel: 1e-4
     skip:
-      [ in.displ,
+      [ 
+        in.displ,
         in.displ2,
         in.*_imd*,
       ]
@@ -144,6 +145,13 @@ An example of the test configuration `config.yaml` is given as below.
     epsilon: 1e-16
     timeout: 180
 
+Note that if nprocs is left empty "", as in the above example, the test for a given input script will use the maximum number of procs among the log files.
+For instance, for the input script examples/melt/in.melt, there are 2 log files with 1 and 4 procs. The test for in.melt will then run with 4 procs and the output is compare against the 4-proc log file.  This is the typical configuration.
+
+If nprocs is specified explicitly, for example, nprocs: "2", this value of nprocs will be used for ALL the input scripts (except for the valgrind test).
+In this case, the reference log file is again the one with the maximum number of procs, that is, 4. One example of this configuration is for KOKKOS tests where
+the runs are often `mpirun -np 2 lmp -in in.melt -k on g 2` (with the CUDA backend) or  `mpirun -np 2 lmp -in in.melt -k on t 2` (with the OpenMP backend).
+
 An example of the list of example subfolders in a text file `list_subfolders1.txt`
 
     /home/codes/lammps/examples/melt 1

From 6c31dbf86f570db8b4410040edfe73ca2af2deb5 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Tue, 15 Oct 2024 13:38:02 -0500
Subject: [PATCH 302/336] add more packages to the build

---
 .github/workflows/kokkos-regression.yaml | 14 +++++++++++++-
 1 file changed, 13 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 4a202b664f..f9215df6c6 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -64,17 +64,29 @@ jobs:
               -D Kokkos_ARCH_ARMAVX=on \
               -D Kokkos_ENABLE_OPENMP=on \
               -D Kokkos_ENABLE_CUDA=off  \
+              -D PKG_AMOEBA=on \
+              -D PKG_ASPHERE=on \
               -D PKG_BROWNIAN=on \
               -D PKG_CLASS2=on \
               -D PKG_COLLOID=on \
               -D PKG_CORESHELL=on \
               -D PKG_DIPOLE=on \
               -D PKG_DPD-BASIC=on \
+              -D PKG_EXTRA-COMPUTE=on \
+              -D PKG_EXTRA-FIX=on \
+              -D PKG_EXTRA-MOLECULE=on \
+              -D PKG_EXTRA-PAIR=on \
               -D PKG_GRANULAR=on \
+              -D PKG_LEPTON=on \
+              -D PKG_MC=on \
+              -D PKG_MEAM=on \
+              -D PKG_POEMS=on \
               -D PKG_PYTHON=on \
               -D PKG_QEQ=on \
               -D PKG_REAXFF=on \
               -D PKG_REPLICA=on \
+              -D PKG_SRD=on \
+              -D PKG_VORONOI=on \
               -D BUILD_OMP=yes \
               -G Ninja
         cmake --build build
@@ -86,7 +98,7 @@ jobs:
         source linuxenv/bin/activate
         python3 tools/regression-tests/get_kokkos_input.py \
                --examples-top-level=examples \
-               --filter-out="balance;fire;gcmc;mdi;mliap;neb;pace;prd;pour;python;snap"
+               --filter-out="balance;fire;gcmc;granregion;mdi;mliap;neb;pace;prd;pour;python;snap"
 
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \

From 2ce934fdb9df2fed81512343da775f7a13b5b388 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 16 Oct 2024 10:05:26 -0400
Subject: [PATCH 303/336] added section on OPLS-AA taken from
 https://matsci.org/t/issues-with-opls-force-field-for-ethylene-glycol-simulation/58296/11

---
 doc/src/Howto_bioFF.rst | 37 +++++++++++++++++++++++++++++++++++--
 1 file changed, 35 insertions(+), 2 deletions(-)

diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst
index 72dcec2d31..94209d3515 100644
--- a/doc/src/Howto_bioFF.rst
+++ b/doc/src/Howto_bioFF.rst
@@ -1,5 +1,5 @@
-CHARMM, AMBER, COMPASS, and DREIDING force fields
-=================================================
+CHARMM, AMBER, COMPASS, DREIDING, and OPLS-AA force fields
+==========================================================
 
 A compact summary of the concepts, definitions, and properties of
 force fields with explicit bonded interactions (like the ones discussed
@@ -236,6 +236,36 @@ documentation for the formula it computes.
 
 * :doc:`special_bonds <special_bonds>` dreiding
 
+OPLS-AA
+-------
+
+OPLS-AA is a general force field for atomistic simulation of proteins in
+their native environment, developed at the `Jorgensen group
+<https://traken.chem.yale.edu/oplsaam.html>`_ at Purdue University and
+later at Yale University.
+
+This force field is based on atom types mapping to specific functional
+groups in organic and biological molecules. The atom type includes an
+average atomic charge reflecting the oxidation state of the element in a
+specific chemical bond :ref:`(Jorgensen) <howto-jorgensen>`.
+
+The interaction styles listed below compute force field formulas that
+are consistent with the OPLS-AA force field.  See each command's
+documentation for the formula it computes.
+
+* :doc:`bond_style <bond_harmonic>` harmonic
+* :doc:`angle_style <angle_harmonic>` harmonic
+* :doc:`dihedral_style <dihedral_opls>` opls
+* :doc:`improper_style <improper_harmonic>` harmonic
+* :doc:`pair_style <pair_buck>` buck
+* :doc:`pair_style <pair_buck>` buck/coul/cut
+* :doc:`pair_style <pair_buck>` buck/coul/long
+* :doc:`pair_style <pair_lj>` lj/cut
+* :doc:`pair_style <pair_lj_cut_coul>` lj/cut/coul/cut
+* :doc:`pair_style <pair_lj_cut_coul>` lj/cut/coul/long
+* :doc:`pair_modify <pair_modify>` geometric
+* :doc:`special_bonds <special_bonds>` lj/coul 0.0 0.0 0.5
+
 ----------
 
 .. _Typelabel2:
@@ -266,3 +296,6 @@ documentation for the formula it computes.
 
 **(Mayo)** Mayo, Olfason, Goddard III (1990). J Phys Chem, 94, 8897-8909. https://doi.org/10.1021/j100389a010
 
+.. _howto-Jorgensen:
+
+**(Jorgensen)** Jorgensen, Tirado-Rives (1988). J Am Chem Soc, 110, 1657-1666. https://doi.org/10.1021/ja00214a001

From 86e18b8a249a6c2a77b09c4668ddf6c24d56952d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 16 Oct 2024 10:23:16 -0400
Subject: [PATCH 304/336] fix copy-n-modify issue

---
 doc/src/Howto_bioFF.rst | 4 ----
 1 file changed, 4 deletions(-)

diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst
index 94209d3515..23a235f454 100644
--- a/doc/src/Howto_bioFF.rst
+++ b/doc/src/Howto_bioFF.rst
@@ -257,10 +257,6 @@ documentation for the formula it computes.
 * :doc:`angle_style <angle_harmonic>` harmonic
 * :doc:`dihedral_style <dihedral_opls>` opls
 * :doc:`improper_style <improper_harmonic>` harmonic
-* :doc:`pair_style <pair_buck>` buck
-* :doc:`pair_style <pair_buck>` buck/coul/cut
-* :doc:`pair_style <pair_buck>` buck/coul/long
-* :doc:`pair_style <pair_lj>` lj/cut
 * :doc:`pair_style <pair_lj_cut_coul>` lj/cut/coul/cut
 * :doc:`pair_style <pair_lj_cut_coul>` lj/cut/coul/long
 * :doc:`pair_modify <pair_modify>` geometric

From 73eb7de7aa85e14d33daabe7383dcaa9d0bf9206 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@votca.org>
Date: Fri, 18 Oct 2024 09:26:23 -0600
Subject: [PATCH 305/336] cmake: voro target to upstream name

---
 cmake/Modules/FindVORO.cmake         | 6 +++---
 cmake/Modules/Packages/VORONOI.cmake | 2 +-
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/cmake/Modules/FindVORO.cmake b/cmake/Modules/FindVORO.cmake
index 3f0fe98ff1..80bcfcfb53 100644
--- a/cmake/Modules/FindVORO.cmake
+++ b/cmake/Modules/FindVORO.cmake
@@ -21,9 +21,9 @@ if(VORO_FOUND)
   set(VORO_LIBRARIES ${VORO_LIBRARY})
   set(VORO_INCLUDE_DIRS ${VORO_INCLUDE_DIR})
 
-  if(NOT TARGET VORO::VORO)
-    add_library(VORO::VORO UNKNOWN IMPORTED)
-    set_target_properties(VORO::VORO PROPERTIES
+  if(NOT TARGET VORO::voro++)
+    add_library(VORO::voro++ UNKNOWN IMPORTED)
+    set_target_properties(VORO::voro++ PROPERTIES
       IMPORTED_LOCATION "${VORO_LIBRARY}"
       INTERFACE_INCLUDE_DIRECTORIES "${VORO_INCLUDE_DIR}")
   endif()
diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake
index c010469677..cbc350340f 100644
--- a/cmake/Modules/Packages/VORONOI.cmake
+++ b/cmake/Modules/Packages/VORONOI.cmake
@@ -54,5 +54,5 @@ else()
   if(NOT VORO_FOUND)
     message(FATAL_ERROR "Voro++ library not found. Help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
   endif()
-  target_link_libraries(lammps PRIVATE VORO::VORO)
+  target_link_libraries(lammps PRIVATE VORO::voro++)
 endif()

From 2074b0c400c98c9b8d31ed712712068f43816a0c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 18 Oct 2024 21:49:55 -0400
Subject: [PATCH 306/336] add check to allow only valid swaps between hybrid
 sub-styles and document it

---
 doc/src/fix_atom_swap.rst | 13 ++++++++-----
 src/MC/fix_atom_swap.cpp  | 23 +++++++++++++++++++++++
 src/pair_hybrid.h         |  1 +
 3 files changed, 32 insertions(+), 5 deletions(-)

diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst
index 48f5b33a74..1a833f69b1 100644
--- a/doc/src/fix_atom_swap.rst
+++ b/doc/src/fix_atom_swap.rst
@@ -119,15 +119,14 @@ groups of atoms that have different charges, these charges will not be
 changed when the atom types change.
 
 Since this fix computes total potential energies before and after
-proposed swaps, so even complicated potential energy calculations are
-OK, including the following:
+proposed swaps, even complicated potential energy calculations are
+acceptable, including the following:
 
 * long-range electrostatics (:math:`k`-space)
 * many body pair styles
-* hybrid pair styles
-* eam pair styles
+* hybrid pair styles (with restrictions)
+* EAM pair styles
 * triclinic systems
-* need to include potential energy contributions from other fixes
 
 Some fixes have an associated potential energy. Examples of such fixes
 include: :doc:`efield <fix_efield>`, :doc:`gravity <fix_gravity>`,
@@ -181,6 +180,10 @@ This fix is part of the MC package.  It is only enabled if LAMMPS was
 built with that package.  See the :doc:`Build package <Build_package>`
 doc page for more info.
 
+When this fix is used with a :doc:`hybrid pair style <pair_hybrid>`
+system, only swaps between atom types of the same substyle (or
+combination of substyles) are permitted.
+
 This fix cannot be used with systems that do not have per-type masses
 (e.g. atom style sphere) since the implemented algorithm pre-computes
 velocity rescaling factors from per-type masses and ignores any per-atom
diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 1348f1248e..209c5cf8c4 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -35,6 +35,7 @@
 #include "modify.h"
 #include "neighbor.h"
 #include "pair.h"
+#include "pair_hybrid.h"
 #include "random_park.h"
 #include "region.h"
 #include "update.h"
@@ -223,6 +224,28 @@ void FixAtomSwap::init()
       error->all(FLERR, "Mu not allowed when not using semi-grand in fix atom/swap command");
   }
 
+  // check if constraints for hybrid pair styles are fulfilled
+
+  if (utils::strmatch(force->pair_style, "^hybrid")) {
+    auto *hybrid = dynamic_cast<PairHybrid *>(force->pair);
+    if (hybrid) {
+      for (int i = 0; i < nswaptypes - 1; ++i) {
+        int type1 = type_list[i];
+        for (int j = i + 1; j < nswaptypes; ++j) {
+          int type2 = type_list[j];
+          if (hybrid->nmap[type1][type1] != hybrid->nmap[type2][type2])
+            error->all(FLERR, "Pair {} substyles for atom types {} and {} are not compatible",
+                       force->pair_style, type1, type2);
+          for (int k = 0; k < hybrid->nmap[type1][type1]; ++k) {
+            if (hybrid->map[type1][type1][k] != hybrid->map[type2][type2][k])
+              error->all(FLERR, "Pair {} substyles for atom types {} and {} are not compatible",
+                         force->pair_style, type1, type2);
+          }
+        }
+      }
+    }
+  }
+
   // set index and check validity of region
 
   if (idregion) {
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index b59cc82cb4..995de37e59 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -28,6 +28,7 @@ namespace LAMMPS_NS {
 class PairHybrid : public Pair {
   friend class AtomVecDielectric;
   friend class ComputeSpin;
+  friend class FixAtomSwap;
   friend class FixGPU;
   friend class FixIntel;
   friend class FixNVESpin;

From f128abe00239d5be478847a4b732e1fecf206f78 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 18 Oct 2024 21:51:43 -0400
Subject: [PATCH 307/336] improve OPLS description

---
 doc/src/Howto_bioFF.rst | 23 +++++++++++++++--------
 1 file changed, 15 insertions(+), 8 deletions(-)

diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst
index 23a235f454..31c509de7a 100644
--- a/doc/src/Howto_bioFF.rst
+++ b/doc/src/Howto_bioFF.rst
@@ -236,26 +236,33 @@ documentation for the formula it computes.
 
 * :doc:`special_bonds <special_bonds>` dreiding
 
-OPLS-AA
--------
+OPLS
+----
 
-OPLS-AA is a general force field for atomistic simulation of proteins in
-their native environment, developed at the `Jorgensen group
+OPLS (Optimized Potentials for Liquid Simulations) is a general force
+field for atomistic simulation of organic molecules in solvent.  It was
+developed at the `Jorgensen group
 <https://traken.chem.yale.edu/oplsaam.html>`_ at Purdue University and
-later at Yale University.
+later at Yale University.  Multiple versions of the OPLS parameters
+exist for united atom representations (OPLS-UA) and for all-atom
+representations (OPLS-AA).
 
 This force field is based on atom types mapping to specific functional
 groups in organic and biological molecules. The atom type includes an
 average atomic charge reflecting the oxidation state of the element in a
-specific chemical bond :ref:`(Jorgensen) <howto-jorgensen>`.
+specific chemical bond :ref:`(Jorgensen) <howto-jorgensen>` and computed
+based on increments determined by the atom type of the atoms bond to it.
 
 The interaction styles listed below compute force field formulas that
-are consistent with the OPLS-AA force field.  See each command's
-documentation for the formula it computes.
+are fully or in part consistent with the OPLS style force fields.  See
+each command's documentation for the formula it computes.  Some are only
+compatible with a subset of OPLS interactions.
 
 * :doc:`bond_style <bond_harmonic>` harmonic
 * :doc:`angle_style <angle_harmonic>` harmonic
 * :doc:`dihedral_style <dihedral_opls>` opls
+* :doc:`improper_style <improper_cvff>` cvff
+* :doc:`improper_style <improper_fourier>` fourier
 * :doc:`improper_style <improper_harmonic>` harmonic
 * :doc:`pair_style <pair_lj_cut_coul>` lj/cut/coul/cut
 * :doc:`pair_style <pair_lj_cut_coul>` lj/cut/coul/long

From 34ab2f862a38790f9e5571bae93fb1c48d980232 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 18 Oct 2024 22:09:25 -0400
Subject: [PATCH 308/336] small tweaks

---
 doc/src/Howto_bioFF.rst | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst
index 31c509de7a..d35913eb0d 100644
--- a/doc/src/Howto_bioFF.rst
+++ b/doc/src/Howto_bioFF.rst
@@ -1,5 +1,5 @@
-CHARMM, AMBER, COMPASS, DREIDING, and OPLS-AA force fields
-==========================================================
+CHARMM, AMBER, COMPASS, DREIDING, and OPLS force fields
+=======================================================
 
 A compact summary of the concepts, definitions, and properties of
 force fields with explicit bonded interactions (like the ones discussed
@@ -241,17 +241,18 @@ OPLS
 
 OPLS (Optimized Potentials for Liquid Simulations) is a general force
 field for atomistic simulation of organic molecules in solvent.  It was
-developed at the `Jorgensen group
+developed by the `Jorgensen group
 <https://traken.chem.yale.edu/oplsaam.html>`_ at Purdue University and
 later at Yale University.  Multiple versions of the OPLS parameters
 exist for united atom representations (OPLS-UA) and for all-atom
 representations (OPLS-AA).
 
-This force field is based on atom types mapping to specific functional
-groups in organic and biological molecules. The atom type includes an
-average atomic charge reflecting the oxidation state of the element in a
-specific chemical bond :ref:`(Jorgensen) <howto-jorgensen>` and computed
-based on increments determined by the atom type of the atoms bond to it.
+This force field is based on atom types mapped to specific functional
+groups in organic and biological molecules. Each atom includes an
+static, partial atomic charge reflecting the oxidation state of the
+element derived from its bonded neighbors :ref:`(Jorgensen) <howto-jorgensen>`
+and computed based on increments determined by the atom type of the
+atoms bond to it.
 
 The interaction styles listed below compute force field formulas that
 are fully or in part consistent with the OPLS style force fields.  See

From 760d871b7ad96f78dcb9ed38235dc95157440a10 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 19 Oct 2024 11:02:53 -0400
Subject: [PATCH 309/336] enabled and apply clang-format

---
 src/compute_angle_local.cpp    | 156 ++++++++-------
 src/compute_bond_local.cpp     | 344 ++++++++++++++++++---------------
 src/compute_dihedral_local.cpp | 176 +++++++++--------
 src/compute_improper_local.cpp |  89 +++++----
 4 files changed, 405 insertions(+), 360 deletions(-)

diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp
index 3e8b15fd64..569c30772e 100644
--- a/src/compute_angle_local.cpp
+++ b/src/compute_angle_local.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -13,38 +12,40 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_angle_local.h"
-#include <cmath>
-#include <cstring>
+
+#include "angle.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "update.h"
 #include "domain.h"
+#include "error.h"
 #include "force.h"
-#include "angle.h"
 #include "input.h"
-#include "variable.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "molecule.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static constexpr int DELTA = 10000;
 
-enum{THETA,ENG,VARIABLE};
+enum { THETA, ENG, VARIABLE };
 
 /* ---------------------------------------------------------------------- */
 
 ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  bstyle(nullptr), vvar(nullptr), tstr(nullptr), vstr(nullptr), vlocal(nullptr), alocal(nullptr)
+    Compute(lmp, narg, arg), bstyle(nullptr), vvar(nullptr), tstr(nullptr), vstr(nullptr),
+    vlocal(nullptr), alocal(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal compute angle/local command");
+  if (narg < 4) error->all(FLERR, "Illegal compute angle/local command");
 
   if (atom->avec->angles_allow == 0)
-    error->all(FLERR,"Compute angle/local used when angles are not allowed");
+    error->all(FLERR, "Compute angle/local used when angles are not allowed");
 
   local_flag = 1;
 
@@ -52,7 +53,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
 
   nvalues = narg - 3;
   bstyle = new int[nvalues];
-  vstr = new char*[nvalues];
+  vstr = new char *[nvalues];
   vvar = new int[nvalues];
 
   nvalues = 0;
@@ -61,16 +62,17 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg;
   for (iarg = 3; iarg < narg; iarg++) {
-    if (strcmp(arg[iarg],"theta") == 0) {
+    if (strcmp(arg[iarg], "theta") == 0) {
       bstyle[nvalues++] = THETA;
       tflag = 1;
-    } else if (strcmp(arg[iarg],"eng") == 0) {
+    } else if (strcmp(arg[iarg], "eng") == 0) {
       bstyle[nvalues++] = ENG;
-    } else if (strncmp(arg[iarg],"v_",2) == 0) {
+    } else if (strncmp(arg[iarg], "v_", 2) == 0) {
       bstyle[nvalues++] = VARIABLE;
       vstr[nvar] = utils::strdup(&arg[iarg][2]);
       nvar++;
-    } else break;
+    } else
+      break;
   }
 
   // optional args
@@ -79,45 +81,46 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
   tstr = nullptr;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"set") == 0) {
+    if (strcmp(arg[iarg], "set") == 0) {
       setflag = 1;
-      if (iarg+3 > narg) error->all(FLERR,"Illegal compute angle/local command");
-      if (strcmp(arg[iarg+1],"theta") == 0) {
-        delete [] tstr;
-        tstr = utils::strdup(arg[iarg+2]);
+      if (iarg + 3 > narg) error->all(FLERR, "Illegal compute angle/local command");
+      if (strcmp(arg[iarg + 1], "theta") == 0) {
+        delete[] tstr;
+        tstr = utils::strdup(arg[iarg + 2]);
         tflag = 1;
-      } else error->all(FLERR,"Illegal compute angle/local command");
+      } else
+        error->all(FLERR, "Illegal compute angle/local command");
       iarg += 3;
-    } else error->all(FLERR,"Illegal compute angle/local command");
+    } else
+      error->all(FLERR, "Illegal compute angle/local command");
   }
 
   // error check
 
   if (nvar) {
-    if (!setflag)
-      error->all(FLERR,"Compute angle/local variable requires a set variable");
+    if (!setflag) error->all(FLERR, "Compute angle/local variable requires a set variable");
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
-      if (vvar[i] < 0)
-        error->all(FLERR,"Variable name for copute angle/local does not exist");
+      if (vvar[i] < 0) error->all(FLERR, "Variable name for copute angle/local does not exist");
       if (!input->variable->equalstyle(vvar[i]))
-        error->all(FLERR,"Variable for compute angle/local is invalid style");
+        error->all(FLERR, "Variable for compute angle/local is invalid style");
     }
 
     if (tstr) {
       tvar = input->variable->find(tstr);
-      if (tvar < 0)
-        error->all(FLERR,"Variable name for compute angle/local does not exist");
+      if (tvar < 0) error->all(FLERR, "Variable name for compute angle/local does not exist");
       if (!input->variable->internalstyle(tvar))
-        error->all(FLERR,"Variable for compute angle/local is invalid style");
+        error->all(FLERR, "Variable for compute angle/local is invalid style");
     }
   } else if (setflag)
-    error->all(FLERR,"Compute angle/local set with no variable");
+    error->all(FLERR, "Compute angle/local set with no variable");
 
   // initialize output
 
-  if (nvalues == 1) size_local_cols = 0;
-  else size_local_cols = nvalues;
+  if (nvalues == 1)
+    size_local_cols = 0;
+  else
+    size_local_cols = nvalues;
 
   nmax = 0;
   vlocal = nullptr;
@@ -128,12 +131,12 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeAngleLocal::~ComputeAngleLocal()
 {
-  delete [] bstyle;
-  for (int i = 0; i < nvar; i++) delete [] vstr[i];
-  delete [] vstr;
-  delete [] vvar;
+  delete[] bstyle;
+  for (int i = 0; i < nvar; i++) delete[] vstr[i];
+  delete[] vstr;
+  delete[] vvar;
 
-  delete [] tstr;
+  delete[] tstr;
 
   memory->destroy(vlocal);
   memory->destroy(alocal);
@@ -144,19 +147,17 @@ ComputeAngleLocal::~ComputeAngleLocal()
 void ComputeAngleLocal::init()
 {
   if (force->angle == nullptr)
-    error->all(FLERR,"No angle style is defined for compute angle/local");
+    error->all(FLERR, "No angle style is defined for compute angle/local");
 
   if (nvar) {
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
-      if (vvar[i] < 0)
-        error->all(FLERR,"Variable name for compute angle/local does not exist");
+      if (vvar[i] < 0) error->all(FLERR, "Variable name for compute angle/local does not exist");
     }
 
     if (tstr) {
       tvar = input->variable->find(tstr);
-      if (tvar < 0)
-        error->all(FLERR,"Variable name for compute angle/local does not exist");
+      if (tvar < 0) error->all(FLERR, "Variable name for compute angle/local does not exist");
     }
   }
 
@@ -194,10 +195,10 @@ void ComputeAngleLocal::compute_local()
 
 int ComputeAngleLocal::compute_angles(int flag)
 {
-  int i,m,na,atom1,atom2,atom3,imol,iatom,atype,ivar;
+  int i, m, na, atom1, atom2, atom3, imol, iatom, atype, ivar;
   tagint tagprev;
-  double delx1,dely1,delz1,delx2,dely2,delz2;
-  double rsq1,rsq2,r1,r2,c,theta;
+  double delx1, dely1, delz1, delx2, dely2, delz2;
+  double rsq1, rsq2, r1, r2, c, theta;
   double *ptr;
 
   double **x = atom->x;
@@ -224,7 +225,8 @@ int ComputeAngleLocal::compute_angles(int flag)
   for (atom2 = 0; atom2 < nlocal; atom2++) {
     if (!(mask[atom2] & groupbit)) continue;
 
-    if (molecular == Atom::MOLECULAR) na = num_angle[atom2];
+    if (molecular == Atom::MOLECULAR)
+      na = num_angle[atom2];
     else {
       if (molindex[atom2] < 0) continue;
       imol = molindex[atom2];
@@ -242,8 +244,8 @@ int ComputeAngleLocal::compute_angles(int flag)
         if (tag[atom2] != onemols[imol]->angle_atom2[atom2][i]) continue;
         atype = onemols[imol]->angle_type[atom2][i];
         tagprev = tag[atom2] - iatom - 1;
-        atom1 = atom->map(onemols[imol]->angle_atom1[atom2][i]+tagprev);
-        atom3 = atom->map(onemols[imol]->angle_atom3[atom2][i]+tagprev);
+        atom1 = atom->map(onemols[imol]->angle_atom1[atom2][i] + tagprev);
+        atom3 = atom->map(onemols[imol]->angle_atom3[atom2][i] + tagprev);
       }
 
       if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
@@ -261,50 +263,54 @@ int ComputeAngleLocal::compute_angles(int flag)
         delx1 = x[atom1][0] - x[atom2][0];
         dely1 = x[atom1][1] - x[atom2][1];
         delz1 = x[atom1][2] - x[atom2][2];
-        domain->minimum_image(delx1,dely1,delz1);
+        domain->minimum_image(delx1, dely1, delz1);
 
-        rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+        rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
         r1 = sqrt(rsq1);
 
         delx2 = x[atom3][0] - x[atom2][0];
         dely2 = x[atom3][1] - x[atom2][1];
         delz2 = x[atom3][2] - x[atom2][2];
-        domain->minimum_image(delx2,dely2,delz2);
+        domain->minimum_image(delx2, dely2, delz2);
 
-        rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+        rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
         r2 = sqrt(rsq2);
 
         // c = cosine of angle
         // theta = angle in radians
 
-        c = delx1*delx2 + dely1*dely2 + delz1*delz2;
-        c /= r1*r2;
+        c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2;
+        c /= r1 * r2;
         if (c > 1.0) c = 1.0;
         if (c < -1.0) c = -1.0;
         theta = acos(c);
       }
 
-      if (nvalues == 1) ptr = &vlocal[m];
-      else ptr = alocal[m];
+      if (nvalues == 1)
+        ptr = &vlocal[m];
+      else
+        ptr = alocal[m];
 
       if (nvar) {
         ivar = 0;
-        if (tstr) input->variable->internal_set(tvar,theta);
+        if (tstr) input->variable->internal_set(tvar, theta);
       }
 
       for (int n = 0; n < nvalues; n++) {
         switch (bstyle[n]) {
-        case THETA:
-          ptr[n] = 180.0*theta/MY_PI;
-          break;
-        case ENG:
-          if (atype > 0) ptr[n] = angle->single(atype,atom1,atom2,atom3);
-          else ptr[n] = 0.0;
-          break;
-        case VARIABLE:
-          ptr[n] = input->variable->compute_equal(vvar[ivar]);
-          ivar++;
-          break;
+          case THETA:
+            ptr[n] = 180.0 * theta / MY_PI;
+            break;
+          case ENG:
+            if (atype > 0)
+              ptr[n] = angle->single(atype, atom1, atom2, atom3);
+            else
+              ptr[n] = 0.0;
+            break;
+          case VARIABLE:
+            ptr[n] = input->variable->compute_equal(vvar[ivar]);
+            ivar++;
+            break;
         }
       }
 
@@ -325,11 +331,11 @@ void ComputeAngleLocal::reallocate(int n)
 
   if (nvalues == 1) {
     memory->destroy(vlocal);
-    memory->create(vlocal,nmax,"angle/local:vector_local");
+    memory->create(vlocal, nmax, "angle/local:vector_local");
     vector_local = vlocal;
   } else {
     memory->destroy(alocal);
-    memory->create(alocal,nmax,nvalues,"angle/local:array_local");
+    memory->create(alocal, nmax, nvalues, "angle/local:array_local");
     array_local = alocal;
   }
 }
@@ -340,6 +346,6 @@ void ComputeAngleLocal::reallocate(int n)
 
 double ComputeAngleLocal::memory_usage()
 {
-  double bytes = (double)nmax*nvalues * sizeof(double);
+  double bytes = (double) nmax * nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index e3c3e26a85..bd59d76b9c 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -35,18 +34,35 @@ using namespace LAMMPS_NS;
 
 static constexpr int DELTA = 10000;
 
-enum{DIST,DX,DY,DZ,VELVIB,OMEGA,ENGTRANS,ENGVIB,ENGROT,ENGPOT,FORCE,FX,FY,FZ,VARIABLE,BN};
+enum {
+  DIST,
+  DX,
+  DY,
+  DZ,
+  VELVIB,
+  OMEGA,
+  ENGTRANS,
+  ENGVIB,
+  ENGROT,
+  ENGPOT,
+  FORCE,
+  FX,
+  FY,
+  FZ,
+  VARIABLE,
+  BN
+};
 
 /* ---------------------------------------------------------------------- */
 
 ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  bstyle(nullptr), vvar(nullptr), dstr(nullptr), vstr(nullptr), vlocal(nullptr), alocal(nullptr)
+    Compute(lmp, narg, arg), bstyle(nullptr), vvar(nullptr), dstr(nullptr), vstr(nullptr),
+    vlocal(nullptr), alocal(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal compute bond/local command");
+  if (narg < 4) error->all(FLERR, "Illegal compute bond/local command");
 
   if (atom->avec->bonds_allow == 0)
-    error->all(FLERR,"Compute bond/local used when bonds are not allowed");
+    error->all(FLERR, "Compute bond/local used when bonds are not allowed");
 
   local_flag = 1;
   comm_forward = 3;
@@ -56,7 +72,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
   nvalues = narg - 3;
   bstyle = new int[nvalues];
   bindex = new int[nvalues];
-  vstr = new char*[nvalues];
+  vstr = new char *[nvalues];
   vvar = new int[nvalues];
 
   nvalues = 0;
@@ -64,30 +80,45 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg;
   for (iarg = 3; iarg < narg; iarg++) {
-    if (strcmp(arg[iarg],"dist") == 0) bstyle[nvalues++] = DIST;
-    else if (strcmp(arg[iarg],"dx") == 0) bstyle[nvalues++] = DX;
-    else if (strcmp(arg[iarg],"dy") == 0) bstyle[nvalues++] = DY;
-    else if (strcmp(arg[iarg],"dz") == 0) bstyle[nvalues++] = DZ;
-    else if (strcmp(arg[iarg],"engpot") == 0) bstyle[nvalues++] = ENGPOT;
-    else if (strcmp(arg[iarg],"force") == 0) bstyle[nvalues++] = FORCE;
-    else if (strcmp(arg[iarg],"fx") == 0) bstyle[nvalues++] = FX;
-    else if (strcmp(arg[iarg],"fy") == 0) bstyle[nvalues++] = FY;
-    else if (strcmp(arg[iarg],"fz") == 0) bstyle[nvalues++] = FZ;
-    else if (strcmp(arg[iarg],"engvib") == 0) bstyle[nvalues++] = ENGVIB;
-    else if (strcmp(arg[iarg],"engrot") == 0) bstyle[nvalues++] = ENGROT;
-    else if (strcmp(arg[iarg],"engtrans") == 0) bstyle[nvalues++] = ENGTRANS;
-    else if (strcmp(arg[iarg],"omega") == 0) bstyle[nvalues++] = OMEGA;
-    else if (strcmp(arg[iarg],"velvib") == 0) bstyle[nvalues++] = VELVIB;
-    else if (strncmp(arg[iarg],"v_",2) == 0) {
+    if (strcmp(arg[iarg], "dist") == 0)
+      bstyle[nvalues++] = DIST;
+    else if (strcmp(arg[iarg], "dx") == 0)
+      bstyle[nvalues++] = DX;
+    else if (strcmp(arg[iarg], "dy") == 0)
+      bstyle[nvalues++] = DY;
+    else if (strcmp(arg[iarg], "dz") == 0)
+      bstyle[nvalues++] = DZ;
+    else if (strcmp(arg[iarg], "engpot") == 0)
+      bstyle[nvalues++] = ENGPOT;
+    else if (strcmp(arg[iarg], "force") == 0)
+      bstyle[nvalues++] = FORCE;
+    else if (strcmp(arg[iarg], "fx") == 0)
+      bstyle[nvalues++] = FX;
+    else if (strcmp(arg[iarg], "fy") == 0)
+      bstyle[nvalues++] = FY;
+    else if (strcmp(arg[iarg], "fz") == 0)
+      bstyle[nvalues++] = FZ;
+    else if (strcmp(arg[iarg], "engvib") == 0)
+      bstyle[nvalues++] = ENGVIB;
+    else if (strcmp(arg[iarg], "engrot") == 0)
+      bstyle[nvalues++] = ENGROT;
+    else if (strcmp(arg[iarg], "engtrans") == 0)
+      bstyle[nvalues++] = ENGTRANS;
+    else if (strcmp(arg[iarg], "omega") == 0)
+      bstyle[nvalues++] = OMEGA;
+    else if (strcmp(arg[iarg], "velvib") == 0)
+      bstyle[nvalues++] = VELVIB;
+    else if (strncmp(arg[iarg], "v_", 2) == 0) {
       bstyle[nvalues++] = VARIABLE;
       vstr[nvar] = utils::strdup(&arg[iarg][2]);
       nvar++;
-    } else if (utils::strmatch(arg[iarg], "^b\\d+$")) {  // b1, b2, b3, ... bN
+    } else if (utils::strmatch(arg[iarg], "^b\\d+$")) {    // b1, b2, b3, ... bN
       int n = std::stoi(&arg[iarg][1]);
       if (n <= 0) error->all(FLERR, "Invalid keyword {} in compute bond/local command", arg[iarg]);
       bstyle[nvalues] = BN;
       bindex[nvalues++] = n - 1;
-    } else break;
+    } else
+      break;
   }
 
   // optional args
@@ -96,40 +127,39 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
   dstr = nullptr;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"set") == 0) {
+    if (strcmp(arg[iarg], "set") == 0) {
       setflag = 1;
-      if (iarg+3 > narg) utils::missing_cmd_args(FLERR,"compute bond/local set", error);
-      if (strcmp(arg[iarg+1],"dist") == 0) {
-        delete [] dstr;
-        dstr = utils::strdup(arg[iarg+2]);
-      } else error->all(FLERR,"Unknown compute bond/local set keyword: {}", arg[iarg+2]);
+      if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "compute bond/local set", error);
+      if (strcmp(arg[iarg + 1], "dist") == 0) {
+        delete[] dstr;
+        dstr = utils::strdup(arg[iarg + 2]);
+      } else
+        error->all(FLERR, "Unknown compute bond/local set keyword: {}", arg[iarg + 2]);
       iarg += 3;
-    } else error->all(FLERR,"Unknown compute bond/local keyword: {}", arg[iarg]);
+    } else
+      error->all(FLERR, "Unknown compute bond/local keyword: {}", arg[iarg]);
   }
 
   // error check
 
   if (nvar) {
-    if (!setflag)
-      error->all(FLERR,"Compute bond/local variable requires a set variable");
+    if (!setflag) error->all(FLERR, "Compute bond/local variable requires a set variable");
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
       if (vvar[i] < 0)
-        error->all(FLERR,"Variable name {} for copute bond/local does not exist", vstr[i]);
+        error->all(FLERR, "Variable name {} for copute bond/local does not exist", vstr[i]);
       if (!input->variable->equalstyle(vvar[i]))
-        error->all(FLERR,"Variable {} for compute bond/local is invalid style", vstr[i]);
+        error->all(FLERR, "Variable {} for compute bond/local is invalid style", vstr[i]);
     }
 
     if (dstr) {
       dvar = input->variable->find(dstr);
-      if (dvar < 0)
-        error->all(FLERR,"Variable name for compute bond/local does not exist");
+      if (dvar < 0) error->all(FLERR, "Variable name for compute bond/local does not exist");
       if (!input->variable->internalstyle(dvar))
-        error->all(FLERR,"Variable for compute bond/local is invalid style");
+        error->all(FLERR, "Variable for compute bond/local is invalid style");
     }
   } else if (setflag)
-    error->all(FLERR,"Compute bond/local set used with without a variable");
-
+    error->all(FLERR, "Compute bond/local set used with without a variable");
 
   // set singleflag if need to call bond->single()
   // set velflag if compute any quantities based on velocities
@@ -137,16 +167,20 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
   singleflag = 0;
   velflag = 0;
   for (int i = 0; i < nvalues; i++) {
-    if (bstyle[i] == ENGPOT || bstyle[i] == FORCE || bstyle[i] == FX       ||
-        bstyle[i] == FY     || bstyle[i] == FZ || bstyle[i] == BN) singleflag = 1;
-    if (bstyle[i] == VELVIB || bstyle[i] == OMEGA || bstyle[i] == ENGTRANS ||
-        bstyle[i] == ENGVIB || bstyle[i] == ENGROT) velflag = 1;
+    if (bstyle[i] == ENGPOT || bstyle[i] == FORCE || bstyle[i] == FX || bstyle[i] == FY ||
+        bstyle[i] == FZ || bstyle[i] == BN)
+      singleflag = 1;
+    if (bstyle[i] == VELVIB || bstyle[i] == OMEGA || bstyle[i] == ENGTRANS || bstyle[i] == ENGVIB ||
+        bstyle[i] == ENGROT)
+      velflag = 1;
   }
 
   // initialize output
 
-  if (nvalues == 1) size_local_cols = 0;
-  else size_local_cols = nvalues;
+  if (nvalues == 1)
+    size_local_cols = 0;
+  else
+    size_local_cols = nvalues;
 
   nmax = 0;
   vlocal = nullptr;
@@ -157,13 +191,13 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeBondLocal::~ComputeBondLocal()
 {
-  delete [] bstyle;
-  delete [] bindex;
-  for (int i = 0; i < nvar; i++) delete [] vstr[i];
-  delete [] vstr;
-  delete [] vvar;
+  delete[] bstyle;
+  delete[] bindex;
+  for (int i = 0; i < nvar; i++) delete[] vstr[i];
+  delete[] vstr;
+  delete[] vvar;
 
-  delete [] dstr;
+  delete[] dstr;
 
   memory->destroy(vlocal);
   memory->destroy(alocal);
@@ -173,8 +207,7 @@ ComputeBondLocal::~ComputeBondLocal()
 
 void ComputeBondLocal::init()
 {
-  if (force->bond == nullptr)
-    error->all(FLERR,"No bond style is defined for compute bond/local");
+  if (force->bond == nullptr) error->all(FLERR, "No bond style is defined for compute bond/local");
 
   for (int i = 0; i < nvalues; i++)
     if (bstyle[i] == BN && bindex[i] >= force->bond->single_extra)
@@ -183,21 +216,21 @@ void ComputeBondLocal::init()
   if (nvar) {
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
-      if (vvar[i] < 0)
-        error->all(FLERR,"Variable name for compute bond/local does not exist");
+      if (vvar[i] < 0) error->all(FLERR, "Variable name for compute bond/local does not exist");
     }
 
     if (dstr) {
       dvar = input->variable->find(dstr);
-      if (dvar < 0)
-        error->all(FLERR,"Variable name for compute bond/local does not exist");
+      if (dvar < 0) error->all(FLERR, "Variable name for compute bond/local does not exist");
     }
   }
 
   // set ghostvelflag if need to acquire ghost atom velocities
 
-  if (velflag && !comm->ghost_velocity) ghostvelflag = 1;
-  else ghostvelflag = 0;
+  if (velflag && !comm->ghost_velocity)
+    ghostvelflag = 1;
+  else
+    ghostvelflag = 0;
 
   // do initial memory allocation so that memory_usage() is correct
 
@@ -236,17 +269,17 @@ void ComputeBondLocal::compute_local()
 
 int ComputeBondLocal::compute_bonds(int flag)
 {
-  int i,m,nb,atom1,atom2,imol,iatom,btype,ivar;
+  int i, m, nb, atom1, atom2, imol, iatom, btype, ivar;
   tagint tagprev;
-  double dx,dy,dz,rsq;
-  double mass1,mass2,masstotal,invmasstotal;
-  double xcm[3],vcm[3];
-  double delr1[3],delr2[3],delv1[3],delv2[3];
-  double r12[3],vpar1,vpar2;
-  double vvib,vrotsq;
-  double inertia,omegasq;
+  double dx, dy, dz, rsq;
+  double mass1, mass2, masstotal, invmasstotal;
+  double xcm[3], vcm[3];
+  double delr1[3], delr2[3], delv1[3], delv2[3];
+  double r12[3], vpar1, vpar2;
+  double vvib, vrotsq;
+  double inertia, omegasq;
   double mvv2e;
-  double engpot,engtrans,engvib,engrot,fbond;
+  double engpot, engtrans, engvib, engrot, fbond;
   double *ptr;
 
   double **x = atom->x;
@@ -280,7 +313,8 @@ int ComputeBondLocal::compute_bonds(int flag)
   for (atom1 = 0; atom1 < nlocal; atom1++) {
     if (!(mask[atom1] & groupbit)) continue;
 
-    if (molecular == Atom::MOLECULAR) nb = num_bond[atom1];
+    if (molecular == Atom::MOLECULAR)
+      nb = num_bond[atom1];
     else {
       if (molindex[atom1] < 0) continue;
       imol = molindex[atom1];
@@ -295,7 +329,7 @@ int ComputeBondLocal::compute_bonds(int flag)
       } else {
         tagprev = tag[atom1] - iatom - 1;
         btype = onemols[imol]->bond_type[iatom][i];
-        atom2 = atom->map(onemols[imol]->bond_atom[iatom][i]+tagprev);
+        atom2 = atom->map(onemols[imol]->bond_atom[iatom][i] + tagprev);
       }
 
       if (atom2 < 0 || !(mask[atom2] & groupbit)) continue;
@@ -310,55 +344,56 @@ int ComputeBondLocal::compute_bonds(int flag)
       dx = x[atom1][0] - x[atom2][0];
       dy = x[atom1][1] - x[atom2][1];
       dz = x[atom1][2] - x[atom2][2];
-      domain->minimum_image(dx,dy,dz);
-      rsq = dx*dx + dy*dy + dz*dz;
+      domain->minimum_image(dx, dy, dz);
+      rsq = dx * dx + dy * dy + dz * dz;
 
       if (btype == 0) {
         fbond = 0.0;
       } else {
 
-        if (singleflag) engpot = bond->single(btype,rsq,atom1,atom2,fbond);
-        else fbond = engpot = 0.0;
+        if (singleflag)
+          engpot = bond->single(btype, rsq, atom1, atom2, fbond);
+        else
+          fbond = engpot = 0.0;
         engvib = engrot = engtrans = omegasq = vvib = 0.0;
 
         if (velflag) {
           if (rmass) {
             mass1 = rmass[atom1];
             mass2 = rmass[atom2];
-          }
-          else {
+          } else {
             mass1 = mass[type[atom1]];
             mass2 = mass[type[atom2]];
           }
-          masstotal = mass1+mass2;
+          masstotal = mass1 + mass2;
           invmasstotal = 1.0 / (masstotal);
-          xcm[0] = (mass1*x[atom1][0] + mass2*x[atom2][0]) * invmasstotal;
-          xcm[1] = (mass1*x[atom1][1] + mass2*x[atom2][1]) * invmasstotal;
-          xcm[2] = (mass1*x[atom1][2] + mass2*x[atom2][2]) * invmasstotal;
-          vcm[0] = (mass1*v[atom1][0] + mass2*v[atom2][0]) * invmasstotal;
-          vcm[1] = (mass1*v[atom1][1] + mass2*v[atom2][1]) * invmasstotal;
-          vcm[2] = (mass1*v[atom1][2] + mass2*v[atom2][2]) * invmasstotal;
+          xcm[0] = (mass1 * x[atom1][0] + mass2 * x[atom2][0]) * invmasstotal;
+          xcm[1] = (mass1 * x[atom1][1] + mass2 * x[atom2][1]) * invmasstotal;
+          xcm[2] = (mass1 * x[atom1][2] + mass2 * x[atom2][2]) * invmasstotal;
+          vcm[0] = (mass1 * v[atom1][0] + mass2 * v[atom2][0]) * invmasstotal;
+          vcm[1] = (mass1 * v[atom1][1] + mass2 * v[atom2][1]) * invmasstotal;
+          vcm[2] = (mass1 * v[atom1][2] + mass2 * v[atom2][2]) * invmasstotal;
 
           engtrans = 0.5 * masstotal * MathExtra::lensq3(vcm);
 
           // r12 = unit bond vector from atom1 to atom2
 
-          MathExtra::sub3(x[atom2],x[atom1],r12);
+          MathExtra::sub3(x[atom2], x[atom1], r12);
           MathExtra::norm3(r12);
 
           // delr = vector from COM to each atom
           // delv = velocity of each atom relative to COM
 
-          MathExtra::sub3(x[atom1],xcm,delr1);
-          MathExtra::sub3(x[atom2],xcm,delr2);
-          MathExtra::sub3(v[atom1],vcm,delv1);
-          MathExtra::sub3(v[atom2],vcm,delv2);
+          MathExtra::sub3(x[atom1], xcm, delr1);
+          MathExtra::sub3(x[atom2], xcm, delr2);
+          MathExtra::sub3(v[atom1], vcm, delv1);
+          MathExtra::sub3(v[atom2], vcm, delv2);
 
           // vpar = component of delv parallel to bond vector
 
-          vpar1 = MathExtra::dot3(delv1,r12);
-          vpar2 = MathExtra::dot3(delv2,r12);
-          engvib = 0.5 * (mass1*vpar1*vpar1 + mass2*vpar2*vpar2);
+          vpar1 = MathExtra::dot3(delv1, r12);
+          vpar2 = MathExtra::dot3(delv2, r12);
+          engvib = 0.5 * (mass1 * vpar1 * vpar1 + mass2 * vpar2 * vpar2);
 
           // vvib = relative velocity of 2 atoms along bond direction
           // vvib < 0 for 2 atoms moving towards each other
@@ -369,9 +404,8 @@ int ComputeBondLocal::compute_bonds(int flag)
           // vrotsq = tangential speed squared of atom1 only
           // omegasq = omega squared, and is the same for atom1 and atom2
 
-          inertia = mass1*MathExtra::lensq3(delr1) +
-            mass2*MathExtra::lensq3(delr2);
-          vrotsq = MathExtra::lensq3(delv1) - vpar1*vpar1;
+          inertia = mass1 * MathExtra::lensq3(delr1) + mass2 * MathExtra::lensq3(delr2);
+          vrotsq = MathExtra::lensq3(delv1) - vpar1 * vpar1;
           omegasq = vrotsq / MathExtra::lensq3(delr1);
 
           engrot = 0.5 * inertia * omegasq;
@@ -384,12 +418,14 @@ int ComputeBondLocal::compute_bonds(int flag)
           engrot *= mvv2e;
         }
 
-        if (nvalues == 1) ptr = &vlocal[m];
-        else ptr = alocal[m];
+        if (nvalues == 1)
+          ptr = &vlocal[m];
+        else
+          ptr = alocal[m];
 
         if (nvar) {
           ivar = 0;
-          if (dstr) input->variable->internal_set(dvar,sqrt(rsq));
+          if (dstr) input->variable->internal_set(dvar, sqrt(rsq));
         }
 
         // to make sure dx, dy and dz are always from the lower to the higher id
@@ -397,55 +433,55 @@ int ComputeBondLocal::compute_bonds(int flag)
 
         for (int n = 0; n < nvalues; n++) {
           switch (bstyle[n]) {
-          case DIST:
-            ptr[n] = sqrt(rsq);
-            break;
-          case DX:
-            ptr[n] = dx*directionCorrection;
-            break;
-          case DY:
-            ptr[n] = dy*directionCorrection;
-            break;
-          case DZ:
-            ptr[n] = dz*directionCorrection;
-            break;
-          case ENGPOT:
-            ptr[n] = engpot;
-            break;
-          case FORCE:
-            ptr[n] = sqrt(rsq)*fbond;
-            break;
-          case FX:
-            ptr[n] = dx*fbond;
-            break;
-          case FY:
-            ptr[n] = dy*fbond;
-            break;
-          case FZ:
-            ptr[n] = dz*fbond;
-            break;
-          case ENGVIB:
-            ptr[n] = engvib;
-            break;
-          case ENGROT:
-            ptr[n] = engrot;
-            break;
-          case ENGTRANS:
-            ptr[n] = engtrans;
-            break;
-          case OMEGA:
-            ptr[n] = sqrt(omegasq);
-            break;
-          case VELVIB:
-            ptr[n] = vvib;
-            break;
-          case VARIABLE:
-            ptr[n] = input->variable->compute_equal(vvar[ivar]);
-            ivar++;
-            break;
-          case BN:
-            ptr[n] = bond->svector[bindex[n]];
-            break;
+            case DIST:
+              ptr[n] = sqrt(rsq);
+              break;
+            case DX:
+              ptr[n] = dx * directionCorrection;
+              break;
+            case DY:
+              ptr[n] = dy * directionCorrection;
+              break;
+            case DZ:
+              ptr[n] = dz * directionCorrection;
+              break;
+            case ENGPOT:
+              ptr[n] = engpot;
+              break;
+            case FORCE:
+              ptr[n] = sqrt(rsq) * fbond;
+              break;
+            case FX:
+              ptr[n] = dx * fbond;
+              break;
+            case FY:
+              ptr[n] = dy * fbond;
+              break;
+            case FZ:
+              ptr[n] = dz * fbond;
+              break;
+            case ENGVIB:
+              ptr[n] = engvib;
+              break;
+            case ENGROT:
+              ptr[n] = engrot;
+              break;
+            case ENGTRANS:
+              ptr[n] = engtrans;
+              break;
+            case OMEGA:
+              ptr[n] = sqrt(omegasq);
+              break;
+            case VELVIB:
+              ptr[n] = vvib;
+              break;
+            case VARIABLE:
+              ptr[n] = input->variable->compute_equal(vvar[ivar]);
+              ivar++;
+              break;
+            case BN:
+              ptr[n] = bond->svector[bindex[n]];
+              break;
           }
         }
       }
@@ -459,10 +495,10 @@ int ComputeBondLocal::compute_bonds(int flag)
 
 /* ---------------------------------------------------------------------- */
 
-int ComputeBondLocal::pack_forward_comm(int n, int *list, double *buf,
-                                        int /*pbc_flag*/, int * /*pbc*/)
+int ComputeBondLocal::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,
+                                        int * /*pbc*/)
 {
-  int i,j,m;
+  int i, j, m;
 
   double **v = atom->v;
 
@@ -481,7 +517,7 @@ int ComputeBondLocal::pack_forward_comm(int n, int *list, double *buf,
 
 void ComputeBondLocal::unpack_forward_comm(int n, int first, double *buf)
 {
-  int i,m,last;
+  int i, m, last;
 
   double **v = atom->v;
 
@@ -504,11 +540,11 @@ void ComputeBondLocal::reallocate(int n)
 
   if (nvalues == 1) {
     memory->destroy(vlocal);
-    memory->create(vlocal,nmax,"bond/local:vector_local");
+    memory->create(vlocal, nmax, "bond/local:vector_local");
     vector_local = vlocal;
   } else {
     memory->destroy(alocal);
-    memory->create(alocal,nmax,nvalues,"bond/local:array_local");
+    memory->create(alocal, nmax, nvalues, "bond/local:array_local");
     array_local = alocal;
   }
 }
@@ -519,6 +555,6 @@ void ComputeBondLocal::reallocate(int n)
 
 double ComputeBondLocal::memory_usage()
 {
-  double bytes = (double)nmax*nvalues * sizeof(double);
+  double bytes = (double) nmax * nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp
index 894d0e33e4..11e970b8de 100644
--- a/src/compute_dihedral_local.cpp
+++ b/src/compute_dihedral_local.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -13,19 +12,21 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_dihedral_local.h"
-#include <cmath>
-#include <cstring>
+
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "update.h"
 #include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "input.h"
-#include "variable.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "molecule.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -37,14 +38,13 @@ enum { PHI, VARIABLE };
 /* ---------------------------------------------------------------------- */
 
 ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  bstyle(nullptr), vvar(nullptr), pstr(nullptr), vstr(nullptr), vlocal(nullptr), alocal(nullptr)
+    Compute(lmp, narg, arg), bstyle(nullptr), vvar(nullptr), pstr(nullptr), vstr(nullptr),
+    vlocal(nullptr), alocal(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal compute dihedral/local command");
+  if (narg < 4) error->all(FLERR, "Illegal compute dihedral/local command");
 
   if (atom->avec->dihedrals_allow == 0)
-    error->all(FLERR,
-               "Compute dihedral/local used when dihedrals are not allowed");
+    error->all(FLERR, "Compute dihedral/local used when dihedrals are not allowed");
 
   local_flag = 1;
 
@@ -52,7 +52,7 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
 
   nvalues = narg - 3;
   bstyle = new int[nvalues];
-  vstr = new char*[nvalues];
+  vstr = new char *[nvalues];
   vvar = new int[nvalues];
 
   nvalues = 0;
@@ -60,13 +60,14 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg;
   for (iarg = 3; iarg < narg; iarg++) {
-    if (strcmp(arg[iarg],"phi") == 0) {
+    if (strcmp(arg[iarg], "phi") == 0) {
       bstyle[nvalues++] = PHI;
-    } else if (strncmp(arg[iarg],"v_",2) == 0) {
+    } else if (strncmp(arg[iarg], "v_", 2) == 0) {
       bstyle[nvalues++] = VARIABLE;
       vstr[nvar] = utils::strdup(&arg[iarg][2]);
       nvar++;
-    } else break;
+    } else
+      break;
   }
 
   // optional args
@@ -75,47 +76,45 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
   pstr = nullptr;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"set") == 0) {
+    if (strcmp(arg[iarg], "set") == 0) {
       setflag = 1;
-      if (iarg+3 > narg)
-        error->all(FLERR,"Illegal compute dihedral/local command");
-      if (strcmp(arg[iarg+1],"phi") == 0) {
-        delete [] pstr;
-        pstr = utils::strdup(arg[iarg+2]);
-      } else error->all(FLERR,"Illegal compute dihedral/local command");
+      if (iarg + 3 > narg) error->all(FLERR, "Illegal compute dihedral/local command");
+      if (strcmp(arg[iarg + 1], "phi") == 0) {
+        delete[] pstr;
+        pstr = utils::strdup(arg[iarg + 2]);
+      } else
+        error->all(FLERR, "Illegal compute dihedral/local command");
       iarg += 3;
-    } else error->all(FLERR,"Illegal compute dihedral/local command");
+    } else
+      error->all(FLERR, "Illegal compute dihedral/local command");
   }
 
   // error check
 
   if (nvar) {
-    if (!setflag)
-      error->all(FLERR,"Compute dihedral/local variable requires a set variable");
+    if (!setflag) error->all(FLERR, "Compute dihedral/local variable requires a set variable");
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
-      if (vvar[i] < 0)
-        error->all(FLERR,
-                   "Variable name for copute dihedral/local does not exist");
+      if (vvar[i] < 0) error->all(FLERR, "Variable name for copute dihedral/local does not exist");
       if (!input->variable->equalstyle(vvar[i]))
-        error->all(FLERR,"Variable for compute dihedral/local is invalid style");
+        error->all(FLERR, "Variable for compute dihedral/local is invalid style");
     }
 
     if (pstr) {
       pvar = input->variable->find(pstr);
-      if (pvar < 0)
-        error->all(FLERR,
-                   "Variable name for compute dihedral/local does not exist");
+      if (pvar < 0) error->all(FLERR, "Variable name for compute dihedral/local does not exist");
       if (!input->variable->internalstyle(pvar))
-        error->all(FLERR,"Variable for compute dihedral/local is invalid style");
+        error->all(FLERR, "Variable for compute dihedral/local is invalid style");
     }
   } else if (setflag)
-    error->all(FLERR,"Compute dihedral/local set with no variable");
+    error->all(FLERR, "Compute dihedral/local set with no variable");
 
   // initialize output
 
-  if (nvalues == 1) size_local_cols = 0;
-  else size_local_cols = nvalues;
+  if (nvalues == 1)
+    size_local_cols = 0;
+  else
+    size_local_cols = nvalues;
 
   nmax = 0;
   vlocal = nullptr;
@@ -126,12 +125,12 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeDihedralLocal::~ComputeDihedralLocal()
 {
-  delete [] bstyle;
-  for (int i = 0; i < nvar; i++) delete [] vstr[i];
-  delete [] vstr;
-  delete [] vvar;
+  delete[] bstyle;
+  for (int i = 0; i < nvar; i++) delete[] vstr[i];
+  delete[] vstr;
+  delete[] vvar;
 
-  delete [] pstr;
+  delete[] pstr;
 
   memory->destroy(vlocal);
   memory->destroy(alocal);
@@ -142,21 +141,17 @@ ComputeDihedralLocal::~ComputeDihedralLocal()
 void ComputeDihedralLocal::init()
 {
   if (force->dihedral == nullptr)
-    error->all(FLERR,"No dihedral style is defined for compute dihedral/local");
+    error->all(FLERR, "No dihedral style is defined for compute dihedral/local");
 
   if (nvar) {
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
-      if (vvar[i] < 0)
-        error->all(FLERR,
-                   "Variable name for compute dihedral/local does not exist");
+      if (vvar[i] < 0) error->all(FLERR, "Variable name for compute dihedral/local does not exist");
     }
 
     if (pstr) {
       pvar = input->variable->find(pstr);
-      if (pvar < 0)
-        error->all(FLERR,
-                   "Variable name for compute dihedral/local does not exist");
+      if (pvar < 0) error->all(FLERR, "Variable name for compute dihedral/local does not exist");
     }
   }
 
@@ -191,11 +186,11 @@ void ComputeDihedralLocal::compute_local()
 
 int ComputeDihedralLocal::compute_dihedrals(int flag)
 {
-  int i,m,nd,atom1,atom2,atom3,atom4,imol,iatom,ivar;
+  int i, m, nd, atom1, atom2, atom3, atom4, imol, iatom, ivar;
   tagint tagprev;
-  double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
-  double ax,ay,az,bx,by,bz,rasq,rbsq,rgsq,rg,ra2inv,rb2inv,rabinv;
-  double s,c,phi;
+  double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm;
+  double ax, ay, az, bx, by, bz, rasq, rbsq, rgsq, rg, ra2inv, rb2inv, rabinv;
+  double s, c, phi;
   double *ptr;
 
   double **x = atom->x;
@@ -220,7 +215,8 @@ int ComputeDihedralLocal::compute_dihedrals(int flag)
   for (atom2 = 0; atom2 < nlocal; atom2++) {
     if (!(mask[atom2] & groupbit)) continue;
 
-    if (molecular == Atom::MOLECULAR) nd = num_dihedral[atom2];
+    if (molecular == Atom::MOLECULAR)
+      nd = num_dihedral[atom2];
     else {
       if (molindex[atom2] < 0) continue;
       imol = molindex[atom2];
@@ -237,9 +233,9 @@ int ComputeDihedralLocal::compute_dihedrals(int flag)
       } else {
         if (tag[atom2] != onemols[imol]->dihedral_atom2[atom2][i]) continue;
         tagprev = tag[atom2] - iatom - 1;
-        atom1 = atom->map(onemols[imol]->dihedral_atom1[atom2][i]+tagprev);
-        atom3 = atom->map(onemols[imol]->dihedral_atom3[atom2][i]+tagprev);
-        atom4 = atom->map(onemols[imol]->dihedral_atom4[atom2][i]+tagprev);
+        atom1 = atom->map(onemols[imol]->dihedral_atom1[atom2][i] + tagprev);
+        atom3 = atom->map(onemols[imol]->dihedral_atom3[atom2][i] + tagprev);
+        atom4 = atom->map(onemols[imol]->dihedral_atom4[atom2][i] + tagprev);
       }
 
       if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
@@ -256,64 +252,66 @@ int ComputeDihedralLocal::compute_dihedrals(int flag)
       vb1x = x[atom1][0] - x[atom2][0];
       vb1y = x[atom1][1] - x[atom2][1];
       vb1z = x[atom1][2] - x[atom2][2];
-      domain->minimum_image(vb1x,vb1y,vb1z);
+      domain->minimum_image(vb1x, vb1y, vb1z);
 
       vb2x = x[atom3][0] - x[atom2][0];
       vb2y = x[atom3][1] - x[atom2][1];
       vb2z = x[atom3][2] - x[atom2][2];
-      domain->minimum_image(vb2x,vb2y,vb2z);
+      domain->minimum_image(vb2x, vb2y, vb2z);
 
       vb2xm = -vb2x;
       vb2ym = -vb2y;
       vb2zm = -vb2z;
-      domain->minimum_image(vb2xm,vb2ym,vb2zm);
+      domain->minimum_image(vb2xm, vb2ym, vb2zm);
 
       vb3x = x[atom4][0] - x[atom3][0];
       vb3y = x[atom4][1] - x[atom3][1];
       vb3z = x[atom4][2] - x[atom3][2];
-      domain->minimum_image(vb3x,vb3y,vb3z);
+      domain->minimum_image(vb3x, vb3y, vb3z);
 
-      ax = vb1y*vb2zm - vb1z*vb2ym;
-      ay = vb1z*vb2xm - vb1x*vb2zm;
-      az = vb1x*vb2ym - vb1y*vb2xm;
-      bx = vb3y*vb2zm - vb3z*vb2ym;
-      by = vb3z*vb2xm - vb3x*vb2zm;
-      bz = vb3x*vb2ym - vb3y*vb2xm;
+      ax = vb1y * vb2zm - vb1z * vb2ym;
+      ay = vb1z * vb2xm - vb1x * vb2zm;
+      az = vb1x * vb2ym - vb1y * vb2xm;
+      bx = vb3y * vb2zm - vb3z * vb2ym;
+      by = vb3z * vb2xm - vb3x * vb2zm;
+      bz = vb3x * vb2ym - vb3y * vb2xm;
 
-      rasq = ax*ax + ay*ay + az*az;
-      rbsq = bx*bx + by*by + bz*bz;
-      rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
+      rasq = ax * ax + ay * ay + az * az;
+      rbsq = bx * bx + by * by + bz * bz;
+      rgsq = vb2xm * vb2xm + vb2ym * vb2ym + vb2zm * vb2zm;
       rg = sqrt(rgsq);
 
       ra2inv = rb2inv = 0.0;
-      if (rasq > 0) ra2inv = 1.0/rasq;
-      if (rbsq > 0) rb2inv = 1.0/rbsq;
-      rabinv = sqrt(ra2inv*rb2inv);
+      if (rasq > 0) ra2inv = 1.0 / rasq;
+      if (rbsq > 0) rb2inv = 1.0 / rbsq;
+      rabinv = sqrt(ra2inv * rb2inv);
 
-      c = (ax*bx + ay*by + az*bz)*rabinv;
-      s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z);
+      c = (ax * bx + ay * by + az * bz) * rabinv;
+      s = rg * rabinv * (ax * vb3x + ay * vb3y + az * vb3z);
 
       if (c > 1.0) c = 1.0;
       if (c < -1.0) c = -1.0;
-      phi = atan2(s,c);
+      phi = atan2(s, c);
 
-      if (nvalues == 1) ptr = &vlocal[m];
-      else ptr = alocal[m];
+      if (nvalues == 1)
+        ptr = &vlocal[m];
+      else
+        ptr = alocal[m];
 
       if (nvar) {
         ivar = 0;
-        if (pstr) input->variable->internal_set(pvar,phi);
+        if (pstr) input->variable->internal_set(pvar, phi);
       }
 
       for (int n = 0; n < nvalues; n++) {
         switch (bstyle[n]) {
-        case PHI:
-          ptr[n] = 180.0*phi/MY_PI;
-          break;
-        case VARIABLE:
-          ptr[n] = input->variable->compute_equal(vvar[ivar]);
-          ivar++;
-          break;
+          case PHI:
+            ptr[n] = 180.0 * phi / MY_PI;
+            break;
+          case VARIABLE:
+            ptr[n] = input->variable->compute_equal(vvar[ivar]);
+            ivar++;
+            break;
         }
       }
 
@@ -334,11 +332,11 @@ void ComputeDihedralLocal::reallocate(int n)
 
   if (nvalues == 1) {
     memory->destroy(vlocal);
-    memory->create(vlocal,nmax,"dihedral/local:vector_local");
+    memory->create(vlocal, nmax, "dihedral/local:vector_local");
     vector_local = vlocal;
   } else {
     memory->destroy(alocal);
-    memory->create(alocal,nmax,nvalues,"dihedral/local:array_local");
+    memory->create(alocal, nmax, nvalues, "dihedral/local:array_local");
     array_local = alocal;
   }
 }
@@ -349,6 +347,6 @@ void ComputeDihedralLocal::reallocate(int n)
 
 double ComputeDihedralLocal::memory_usage()
 {
-  double bytes = (double)nmax*nvalues * sizeof(double);
+  double bytes = (double) nmax * nvalues * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp
index a58f4f4d0d..ff8f069a03 100644
--- a/src/compute_improper_local.cpp
+++ b/src/compute_improper_local.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -13,36 +12,35 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_improper_local.h"
-#include <cmath>
-#include <cstring>
+
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "update.h"
 #include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "molecule.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static constexpr int DELTA = 10000;
-
-static constexpr double SMALL =     0.001;
+static constexpr double SMALL = 0.001;
 
 /* ---------------------------------------------------------------------- */
 
 ComputeImproperLocal::ComputeImproperLocal(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  vlocal(nullptr), alocal(nullptr)
+    Compute(lmp, narg, arg), vlocal(nullptr), alocal(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal compute improper/local command");
+  if (narg < 4) error->all(FLERR, "Illegal compute improper/local command");
 
   if (atom->avec->impropers_allow == 0)
-    error->all(FLERR,
-               "Compute improper/local used when impropers are not allowed");
+    error->all(FLERR, "Compute improper/local used when impropers are not allowed");
 
   local_flag = 1;
   nvalues = narg - 3;
@@ -50,12 +48,16 @@ ComputeImproperLocal::ComputeImproperLocal(LAMMPS *lmp, int narg, char **arg) :
   nvalues = 0;
 
   for (int iarg = 3; iarg < narg; iarg++) {
-    if (strcmp(arg[iarg],"chi") == 0) cflag = nvalues++;
-    else error->all(FLERR,"Invalid keyword in compute improper/local command");
+    if (strcmp(arg[iarg], "chi") == 0)
+      cflag = nvalues++;
+    else
+      error->all(FLERR, "Invalid keyword in compute improper/local command");
   }
 
-  if (nvalues == 1) size_local_cols = 0;
-  else size_local_cols = nvalues;
+  if (nvalues == 1)
+    size_local_cols = 0;
+  else
+    size_local_cols = nvalues;
 
   nmax = 0;
   vlocal = nullptr;
@@ -75,7 +77,7 @@ ComputeImproperLocal::~ComputeImproperLocal()
 void ComputeImproperLocal::init()
 {
   if (force->improper == nullptr)
-    error->all(FLERR,"No improper style is defined for compute improper/local");
+    error->all(FLERR, "No improper style is defined for compute improper/local");
 
   // do initial memory allocation so that memory_usage() is correct
 
@@ -108,11 +110,11 @@ void ComputeImproperLocal::compute_local()
 
 int ComputeImproperLocal::compute_impropers(int flag)
 {
-  int i,m,n,ni,atom1,atom2,atom3,atom4,imol,iatom;
+  int i, m, n, ni, atom1, atom2, atom3, atom4, imol, iatom;
   tagint tagprev;
-  double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z;
-  double ss1,ss2,ss3,r1,r2,r3,c0,c1,c2,s1,s2;
-  double s12,c;
+  double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z;
+  double ss1, ss2, ss3, r1, r2, r3, c0, c1, c2, s1, s2;
+  double s12, c;
   double *cbuf;
 
   double **x = atom->x;
@@ -135,8 +137,10 @@ int ComputeImproperLocal::compute_impropers(int flag)
     if (nvalues == 1) {
       if (cflag >= 0) cbuf = vlocal;
     } else {
-      if (cflag >= 0 && alocal) cbuf = &alocal[0][cflag];
-      else cbuf = nullptr;
+      if (cflag >= 0 && alocal)
+        cbuf = &alocal[0][cflag];
+      else
+        cbuf = nullptr;
     }
   }
 
@@ -144,7 +148,8 @@ int ComputeImproperLocal::compute_impropers(int flag)
   for (atom2 = 0; atom2 < nlocal; atom2++) {
     if (!(mask[atom2] & groupbit)) continue;
 
-    if (molecular == Atom::MOLECULAR) ni = num_improper[atom2];
+    if (molecular == Atom::MOLECULAR)
+      ni = num_improper[atom2];
     else {
       if (molindex[atom2] < 0) continue;
       imol = molindex[atom2];
@@ -161,9 +166,9 @@ int ComputeImproperLocal::compute_impropers(int flag)
       } else {
         if (tag[atom2] != onemols[imol]->improper_atom2[atom2][i]) continue;
         tagprev = tag[atom2] - iatom - 1;
-        atom1 = atom->map(onemols[imol]->improper_atom1[atom2][i]+tagprev);
-        atom3 = atom->map(onemols[imol]->improper_atom3[atom2][i]+tagprev);
-        atom4 = atom->map(onemols[imol]->improper_atom4[atom2][i]+tagprev);
+        atom1 = atom->map(onemols[imol]->improper_atom1[atom2][i] + tagprev);
+        atom3 = atom->map(onemols[imol]->improper_atom3[atom2][i] + tagprev);
+        atom4 = atom->map(onemols[imol]->improper_atom4[atom2][i] + tagprev);
       }
 
       if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
@@ -178,21 +183,21 @@ int ComputeImproperLocal::compute_impropers(int flag)
           vb1x = x[atom1][0] - x[atom2][0];
           vb1y = x[atom1][1] - x[atom2][1];
           vb1z = x[atom1][2] - x[atom2][2];
-          domain->minimum_image(vb1x,vb1y,vb1z);
+          domain->minimum_image(vb1x, vb1y, vb1z);
 
           vb2x = x[atom3][0] - x[atom2][0];
           vb2y = x[atom3][1] - x[atom2][1];
           vb2z = x[atom3][2] - x[atom2][2];
-          domain->minimum_image(vb2x,vb2y,vb2z);
+          domain->minimum_image(vb2x, vb2y, vb2z);
 
           vb3x = x[atom4][0] - x[atom3][0];
           vb3y = x[atom4][1] - x[atom3][1];
           vb3z = x[atom4][2] - x[atom3][2];
-          domain->minimum_image(vb3x,vb3y,vb3z);
+          domain->minimum_image(vb3x, vb3y, vb3z);
 
-          ss1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z);
-          ss2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z);
-          ss3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z);
+          ss1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z);
+          ss2 = 1.0 / (vb2x * vb2x + vb2y * vb2y + vb2z * vb2z);
+          ss3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z);
 
           r1 = sqrt(ss1);
           r2 = sqrt(ss2);
@@ -202,20 +207,20 @@ int ComputeImproperLocal::compute_impropers(int flag)
           c1 = (vb1x * vb2x + vb1y * vb2y + vb1z * vb2z) * r1 * r2;
           c2 = -(vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) * r3 * r2;
 
-          s1 = 1.0 - c1*c1;
+          s1 = 1.0 - c1 * c1;
           if (s1 < SMALL) s1 = SMALL;
           s1 = 1.0 / s1;
 
-          s2 = 1.0 - c2*c2;
+          s2 = 1.0 - c2 * c2;
           if (s2 < SMALL) s2 = SMALL;
           s2 = 1.0 / s2;
 
-          s12 = sqrt(s1*s2);
-          c = (c1*c2 + c0) * s12;
+          s12 = sqrt(s1 * s2);
+          c = (c1 * c2 + c0) * s12;
 
           if (c > 1.0) c = 1.0;
           if (c < -1.0) c = -1.0;
-          cbuf[n] = 180.0*acos(c)/MY_PI;
+          cbuf[n] = 180.0 * acos(c) / MY_PI;
         }
         n += nvalues;
       }
@@ -237,11 +242,11 @@ void ComputeImproperLocal::reallocate(int n)
 
   if (nvalues == 1) {
     memory->destroy(vlocal);
-    memory->create(vlocal,nmax,"improper/local:vector_local");
+    memory->create(vlocal, nmax, "improper/local:vector_local");
     vector_local = vlocal;
   } else {
     memory->destroy(alocal);
-    memory->create(alocal,nmax,nvalues,"improper/local:array_local");
+    memory->create(alocal, nmax, nvalues, "improper/local:array_local");
     array_local = alocal;
   }
 }
@@ -252,6 +257,6 @@ void ComputeImproperLocal::reallocate(int n)
 
 double ComputeImproperLocal::memory_usage()
 {
-  double bytes = (double)nmax*nvalues * sizeof(double);
+  double bytes = (double) nmax * nvalues * sizeof(double);
   return bytes;
 }

From a302bfed5a97c59c3f6ba17e1fd67e9317effb37 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 21 Oct 2024 15:05:55 -0600
Subject: [PATCH 310/336] Adding multibody term to bpm/spring

---
 src/BPM/bond_bpm_spring.cpp | 254 +++++++++++++++++++++++++++++++++++-
 src/BPM/bond_bpm_spring.h   |  14 +-
 2 files changed, 259 insertions(+), 9 deletions(-)

diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp
index 2863bbf317..9860ba02f9 100644
--- a/src/BPM/bond_bpm_spring.cpp
+++ b/src/BPM/bond_bpm_spring.cpp
@@ -33,31 +33,42 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
-    BondBPM(_lmp), k(nullptr), ecrit(nullptr), gamma(nullptr)
+    BondBPM(_lmp), k(nullptr), av(nullptr), ecrit(nullptr), gamma(nullptr),
+    vol_current(nullptr), dvol0(nullptr)
 {
   partial_flag = 1;
   smooth_flag = 1;
   normalize_flag = 0;
+  volume_flag = 0;
 
   nhistory = 1;
   id_fix_bond_history = utils::strdup("HISTORY_BPM_SPRING");
 
   single_extra = 1;
   svector = new double[1];
+  id_fix = nullptr;
+
+  nmax = 0;
+
+  comm_forward = 0;
+  comm_reverse = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 BondBPMSpring::~BondBPMSpring()
 {
-  delete[] svector;
+  delete [] svector;
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(k);
     memory->destroy(ecrit);
     memory->destroy(gamma);
+    memory->destroy(av);
   }
+
+  memory->destroy(dvol0);
 }
 
 /* ----------------------------------------------------------------------
@@ -134,18 +145,53 @@ void BondBPMSpring::store_data()
 
 void BondBPMSpring::compute(int eflag, int vflag)
 {
+  if (hybrid_flag)
+    fix_bond_history->compress_history();
+
+  int i, bond_change_flag;
+  double *vol0, *vol;
+
+  if (volume_flag) {
+    vol0 = atom->dvector[index_vol0];
+    vol = atom->dvector[index_vol];
+
+    if (nmax < atom->nmax) {
+      nmax = atom->nmax;
+      memory->create(dvol0, nmax, "bond/bpm/spring:dvol0");
+    }
+  }
 
   if (!fix_bond_history->stored_flag) {
     fix_bond_history->stored_flag = true;
     store_data();
+
+    if (volume_flag) {
+      vol_current = vol0;
+      bond_change_flag = calculate_vol();
+      for (i = 0; i < nmax; i++) dvol0[i] = 0.0;
+    }
   }
 
-  if (hybrid_flag)
-    fix_bond_history->compress_history();
+  if (volume_flag) {
+    vol_current = vol;
+    bond_change_flag = calculate_vol();
+
+    // Update vol0 to account for any new bonds
+    if (bond_change_flag) {
+      update_vol0();
+
+      // forward new vol0 to ghosts before force calculation
+      vol_current = vol0;
+      comm->forward_comm(this);
+
+      bond_change_flag = 0;
+    }
+  }
 
   int i1, i2, itmp, n, type;
   double delx, dely, delz, delvx, delvy, delvz;
   double e, rsq, r, r0, rinv, smooth, fbond, dot;
+  double vol_sum, vol0_sum, vol_temp;
 
   ev_init(eflag, vflag);
 
@@ -157,6 +203,8 @@ void BondBPMSpring::compute(int eflag, int vflag)
   int nbondlist = neighbor->nbondlist;
   int nlocal = atom->nlocal;
   int newton_bond = force->newton_bond;
+  double dim = domain->dimension;
+  double invdim = 1.0 / dim;
 
   double **bondstore = fix_bond_history->bondstore;
 
@@ -193,6 +241,17 @@ void BondBPMSpring::compute(int eflag, int vflag)
     if (fabs(e) > ecrit[type]) {
       bondlist[n][2] = 0;
       process_broken(i1, i2);
+
+      if (volume_flag) {
+        bond_change_flag = 1;
+        vol_temp = r0 * r0;
+        if (dim == 3)  vol_temp *= r0;
+        if (newton_bond || i1 < nlocal)
+          dvol0[i1] -= vol_temp;
+        if (newton_bond || i2 < nlocal)
+          dvol0[i2] -= vol_temp;
+      }
+
       continue;
     }
 
@@ -202,6 +261,12 @@ void BondBPMSpring::compute(int eflag, int vflag)
     else
       fbond = k[type] * (r0 - r);
 
+    if (volume_flag) {
+      vol_sum = vol[i1] + vol[i2];
+      vol0_sum = vol0[i1] + vol0[i2];
+      fbond += av[type] * (pow(vol_sum / vol0_sum, invdim) - 1.0 - e);
+    }
+
     delvx = v[i1][0] - v[i2][0];
     delvy = v[i1][1] - v[i2][1];
     delvz = v[i1][2] - v[i2][2];
@@ -233,12 +298,88 @@ void BondBPMSpring::compute(int eflag, int vflag)
     if (evflag) ev_tally(i1, i2, nlocal, newton_bond, 0.0, fbond, delx, dely, delz);
   }
 
+  // Update vol0 to account for any broken bonds
+  if (volume_flag && bond_change_flag)
+    update_vol0();
+
   if (hybrid_flag)
     fix_bond_history->uncompress_history();
 }
 
 /* ---------------------------------------------------------------------- */
 
+int BondBPMSpring::calculate_vol()
+{
+  int n, i1, i2;
+  double r0, delx, dely, delz, rsq, vol_temp;
+
+  int nlocal = atom->nlocal;
+  int ntotal = nlocal + atom->nghost;
+  int newton_bond = force->newton_bond;
+  int dim = domain->dimension;
+
+  double **x = atom->x;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+  double **bondstore = fix_bond_history->bondstore;
+
+  for (n = 0; n < ntotal; n++) vol_current[n] = 0.0;
+
+  int bond_change_flag = 0;
+
+  for (n = 0; n < nbondlist; n++) {
+    if (bondlist[n][2] <= 0) continue;
+    i1 = bondlist[n][0];
+    i2 = bondlist[n][1];
+    r0 = bondstore[n][0];
+
+    delx = x[i1][0] - x[i2][0];
+    dely = x[i1][1] - x[i2][1];
+    delz = x[i1][2] - x[i2][2];
+    rsq = delx * delx + dely * dely + delz * delz;
+
+    vol_temp = rsq;
+    if (dim == 3)  vol_temp *= sqrt(rsq);
+
+    if (newton_bond || i1 < nlocal)
+      vol_current[i1] += vol_temp;
+    if (newton_bond || i2 < nlocal)
+      vol_current[i2] += vol_temp;
+
+    // If bond hasn't been set - increment dvol0 too to update vol0
+    if (r0 < EPSILON || std::isnan(r0)) {
+      bond_change_flag = 1;
+      if (newton_bond || i1 < nlocal)
+        dvol0[i1] += vol_temp;
+      if (newton_bond || i2 < nlocal)
+        dvol0[i2] += vol_temp;
+    }
+  }
+
+  if (newton_bond) comm->reverse_comm(this);
+  comm->forward_comm(this);
+
+  return bond_change_flag;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondBPMSpring::update_vol0()
+{
+  // accumulate changes in vol0 from ghosts
+  vol_current = dvol0;
+  if (force->newton_bond) comm->reverse_comm(this);
+
+  double *vol0 = atom->dvector[index_vol0];
+  for (int i = 0; i < atom->nlocal; i++)
+    vol0[i] += dvol0[i];
+
+  // zero dvol0 for next change
+  for (int i = 0; i < nmax; i++) dvol0[i] = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void BondBPMSpring::allocate()
 {
   allocated = 1;
@@ -247,6 +388,7 @@ void BondBPMSpring::allocate()
   memory->create(k, np1, "bond:k");
   memory->create(ecrit, np1, "bond:ecrit");
   memory->create(gamma, np1, "bond:gamma");
+  memory->create(av, np1, "bond:av");
 
   memory->create(setflag, np1, "bond:setflag");
   for (int i = 1; i < np1; i++) setflag[i] = 0;
@@ -258,7 +400,8 @@ void BondBPMSpring::allocate()
 
 void BondBPMSpring::coeff(int narg, char **arg)
 {
-  if (narg != 4) error->all(FLERR, "Incorrect args for bond coefficients");
+  if ((!volume_flag && narg != 4) || (volume_flag && narg != 5))
+    error->all(FLERR, "Incorrect args for bond coefficients");
   if (!allocated) allocate();
 
   int ilo, ihi;
@@ -268,11 +411,16 @@ void BondBPMSpring::coeff(int narg, char **arg)
   double ecrit_one = utils::numeric(FLERR, arg[2], false, lmp);
   double gamma_one = utils::numeric(FLERR, arg[3], false, lmp);
 
+  double av_one = 0.0;
+  if (volume_flag)
+    av_one = utils::numeric(FLERR, arg[4], false, lmp);
+
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
     k[i] = k_one;
     ecrit[i] = ecrit_one;
     gamma[i] = gamma_one;
+    av[i] = av_one;
     setflag[i] = 1;
     count++;
 
@@ -292,6 +440,15 @@ void BondBPMSpring::init_style()
 
   if (comm->ghost_velocity == 0)
     error->all(FLERR, "Bond bpm/spring requires ghost atoms store velocity");
+
+  if (volume_flag && !id_fix) {
+    id_fix = "BOND_BPM_SPRING_FIX_PROP_ATOM";
+    modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes", id_fix));
+
+    int tmp1, tmp2;
+    index_vol = atom->find_custom("vol", tmp1, tmp2);
+    index_vol0 = atom->find_custom("vol0", tmp1, tmp2);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -310,6 +467,19 @@ void BondBPMSpring::settings(int narg, char **arg)
     } else if (strcmp(arg[iarg], "normalize") == 0) {
       if (iarg + 1 > narg) error->all(FLERR, "Illegal bond bpm command, missing option for normalize");
       normalize_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
+      i += 1;
+    } else if (strcmp(arg[iarg], "volume/factor") == 0) {
+      if (iarg + 1 > narg) error->all(FLERR, "Illegal bond bpm command, missing option for volume/factor");
+      volume_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
+
+      if (volume_flag) {
+        comm_forward = 1;
+        comm_reverse = 1;
+      } else {
+        comm_forward = 0;
+        comm_reverse = 0;
+      }
+
       i += 1;
     } else {
       error->all(FLERR, "Illegal bond bpm command, invalid argument {}", arg[iarg]);
@@ -329,6 +499,7 @@ void BondBPMSpring::write_restart(FILE *fp)
   fwrite(&k[1], sizeof(double), atom->nbondtypes, fp);
   fwrite(&ecrit[1], sizeof(double), atom->nbondtypes, fp);
   fwrite(&gamma[1], sizeof(double), atom->nbondtypes, fp);
+  fwrite(&av[1], sizeof(double), atom->nbondtypes, fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -345,10 +516,12 @@ void BondBPMSpring::read_restart(FILE *fp)
     utils::sfread(FLERR, &k[1], sizeof(double), atom->nbondtypes, fp, nullptr, error);
     utils::sfread(FLERR, &ecrit[1], sizeof(double), atom->nbondtypes, fp, nullptr, error);
     utils::sfread(FLERR, &gamma[1], sizeof(double), atom->nbondtypes, fp, nullptr, error);
+    utils::sfread(FLERR, &av[1], sizeof(double), atom->nbondtypes, fp, nullptr, error);
   }
   MPI_Bcast(&k[1], atom->nbondtypes, MPI_DOUBLE, 0, world);
   MPI_Bcast(&ecrit[1], atom->nbondtypes, MPI_DOUBLE, 0, world);
   MPI_Bcast(&gamma[1], atom->nbondtypes, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&av[1], atom->nbondtypes, MPI_DOUBLE, 0, world);
 
   for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
 }
@@ -360,6 +533,8 @@ void BondBPMSpring::read_restart(FILE *fp)
 void BondBPMSpring::write_restart_settings(FILE *fp)
 {
   fwrite(&smooth_flag, sizeof(int), 1, fp);
+  fwrite(&normalize_flag, sizeof(int), 1, fp);
+  fwrite(&volume_flag, sizeof(int), 1, fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -368,8 +543,14 @@ void BondBPMSpring::write_restart_settings(FILE *fp)
 
 void BondBPMSpring::read_restart_settings(FILE *fp)
 {
-  if (comm->me == 0) utils::sfread(FLERR, &smooth_flag, sizeof(int), 1, fp, nullptr, error);
+  if (comm->me == 0) {
+    utils::sfread(FLERR, &smooth_flag, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &normalize_flag, sizeof(int), 1, fp, nullptr, error);
+    utils::sfread(FLERR, &volume_flag, sizeof(int), 1, fp, nullptr, error);
+  }
   MPI_Bcast(&smooth_flag, 1, MPI_INT, 0, world);
+  MPI_Bcast(&normalize_flag, 1, MPI_INT, 0, world);
+  MPI_Bcast(&volume_flag, 1, MPI_INT, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -385,12 +566,22 @@ double BondBPMSpring::single(int type, double rsq, int i, int j, double &fforce)
 
   double r = sqrt(rsq);
   double rinv = 1.0 / r;
+  double e = (r - r0) / r0;
 
   if (normalize_flag)
-    fforce = k[type] * (r0 - r) / r0;
+    fforce = -k[type] * e;
   else
     fforce = k[type] * (r0 - r);
 
+  if (volume_flag) {
+    double invdim = 1.0 / domain->dimension;
+    double *vol0 = atom->dvector[index_vol0];
+    double *vol = atom->dvector[index_vol];
+    double vol_sum = vol[i] + vol[j];
+    double vol0_sum = vol0[i] + vol0[j];
+    fforce += av[type] * (pow(vol_sum / vol0_sum, invdim) - 1.0 - e);
+  }
+
   double **x = atom->x;
   double **v = atom->v;
   double delx = x[i][0] - x[j][0];
@@ -418,3 +609,52 @@ double BondBPMSpring::single(int type, double rsq, int i, int j, double &fforce)
 
   return 0.0;
 }
+
+/* ---------------------------------------------------------------------- */
+
+int BondBPMSpring::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i, m, last;
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++)
+    buf[m++] = vol_current[i];
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondBPMSpring::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i, j, m;
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    vol_current[j] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int BondBPMSpring::pack_forward_comm(int n, int *list, double *buf,
+                                     int /*pbc_flag*/, int * /*pbc*/)
+{
+  int i, j, m;
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = vol_current[j];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondBPMSpring::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i, m, last;
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++)
+    vol_current[i] = buf[m++];
+}
diff --git a/src/BPM/bond_bpm_spring.h b/src/BPM/bond_bpm_spring.h
index 93f4b49a26..8ec7a4e290 100644
--- a/src/BPM/bond_bpm_spring.h
+++ b/src/BPM/bond_bpm_spring.h
@@ -37,14 +37,24 @@ class BondBPMSpring : public BondBPM {
   void write_restart_settings(FILE *) override;
   void read_restart_settings(FILE *) override;
   double single(int, double, int, int, double &) override;
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm(int, int, double *) override;
+  int pack_reverse_comm(int, int, double *) override;
+  void unpack_reverse_comm(int, int *, double *) override;
 
  protected:
-  double *k, *ecrit, *gamma;
-  int smooth_flag, normalize_flag;
+  double *k, *av, *ecrit, *gamma;
+  int smooth_flag, normalize_flag, volume_flag;
+
+  int index_vol, index_vol0, nmax;
+  char *id_fix;
+  double *vol_current, *dvol0;
 
   void allocate();
   void store_data();
   double store_bond(int, int, int);
+  int calculate_vol();
+  void update_vol0();
 };
 
 }    // namespace LAMMPS_NS

From 289845b1875d14ef09720a0be73a9db0f79b0505 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 21 Oct 2024 15:06:21 -0600
Subject: [PATCH 311/336] Adding anharmonic term to bpm/spring pair

---
 src/BPM/pair_bpm_spring.cpp | 63 ++++++++++++++++++++++++++-----------
 src/BPM/pair_bpm_spring.h   |  9 +++---
 2 files changed, 50 insertions(+), 22 deletions(-)

diff --git a/src/BPM/pair_bpm_spring.cpp b/src/BPM/pair_bpm_spring.cpp
index 3407e0274b..6b70eccd8c 100644
--- a/src/BPM/pair_bpm_spring.cpp
+++ b/src/BPM/pair_bpm_spring.cpp
@@ -27,9 +27,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairBPMSpring::PairBPMSpring(LAMMPS *_lmp) : Pair(_lmp), k(nullptr), cut(nullptr), gamma(nullptr)
+PairBPMSpring::PairBPMSpring(LAMMPS *_lmp) : Pair(_lmp), k(nullptr), ka(nullptr), cut(nullptr), gamma(nullptr)
 {
-  writedata = 1;
+  anharmonic_flag = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -41,6 +41,7 @@ PairBPMSpring::~PairBPMSpring()
     memory->destroy(cutsq);
 
     memory->destroy(k);
+    memory->destroy(ka);
     memory->destroy(cut);
     memory->destroy(gamma);
   }
@@ -51,7 +52,7 @@ PairBPMSpring::~PairBPMSpring()
 void PairBPMSpring::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
-  double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
+  double xtmp, ytmp, ztmp, delx, dely, delz, dr, evdwl, fpair;
   double r, rsq, rinv, factor_lj;
   int *ilist, *jlist, *numneigh, **firstneigh;
   double vxtmp, vytmp, vztmp, delvx, delvy, delvz, dot, smooth;
@@ -107,7 +108,11 @@ void PairBPMSpring::compute(int eflag, int vflag)
         r = sqrt(rsq);
 
         rinv = 1.0 / r;
-        fpair = k[itype][jtype] * (cut[itype][jtype] - r);
+        dr = r - cut[itype][jtype];
+
+        fpair = -k[itype][jtype] * dr;
+        if (anharmonic_flag)
+          fpair += -ka[itype][jtype] * dr * dr * dr;
 
         smooth = rsq / cutsq[itype][jtype];
         smooth *= smooth;
@@ -156,6 +161,7 @@ void PairBPMSpring::allocate()
   memory->create(cutsq, np1, np1, "pair:cutsq");
 
   memory->create(k, np1, np1, "pair:k");
+  memory->create(ka, np1, np1, "pair:ka");
   memory->create(cut, np1, np1, "pair:cut");
   memory->create(gamma, np1, np1, "pair:gamma");
 }
@@ -164,9 +170,17 @@ void PairBPMSpring::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairBPMSpring::settings(int narg, char ** /*arg*/)
+void PairBPMSpring::settings(int narg, char ** arg)
 {
-  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg], "anharmonic") != 0) {
+      if (iarg + 1 >= narg)
+        utils::missing_cmd_args(FLERR, "pair_coeff bpm/spring anharmonic", error);
+      anharmonic_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else error->all(FLERR, "Illegal pair_style command {}", arg[iarg]);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -175,7 +189,8 @@ void PairBPMSpring::settings(int narg, char ** /*arg*/)
 
 void PairBPMSpring::coeff(int narg, char **arg)
 {
-  if (narg != 5) error->all(FLERR, "Incorrect args for pair coefficients");
+  if ((!anharmonic_flag && narg != 5) || (anharmonic_flag && narg != 6))
+    error->all(FLERR, "Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
   int ilo, ihi, jlo, jhi;
@@ -186,6 +201,10 @@ void PairBPMSpring::coeff(int narg, char **arg)
   double cut_one = utils::numeric(FLERR, arg[3], false, lmp);
   double gamma_one = utils::numeric(FLERR, arg[4], false, lmp);
 
+  double ka_one = 0.0;
+  if (anharmonic_flag)
+    ka_one = utils::numeric(FLERR, arg[5], false, lmp);
+
   if (cut_one <= 0.0) error->all(FLERR, "Incorrect args for pair coefficients");
 
   int count = 0;
@@ -194,6 +213,7 @@ void PairBPMSpring::coeff(int narg, char **arg)
       k[i][j] = k_one;
       cut[i][j] = cut_one;
       gamma[i][j] = gamma_one;
+      ka[i][j] = ka_one;
 
       setflag[i][j] = 1;
       count++;
@@ -230,6 +250,7 @@ double PairBPMSpring::init_one(int i, int j)
   cut[j][i] = cut[i][j];
   k[j][i] = k[i][j];
   gamma[j][i] = gamma[i][j];
+  ka[j][i] = ka[i][j];
 
   return cut[i][j];
 }
@@ -250,6 +271,7 @@ void PairBPMSpring::write_restart(FILE *fp)
         fwrite(&k[i][j], sizeof(double), 1, fp);
         fwrite(&cut[i][j], sizeof(double), 1, fp);
         fwrite(&gamma[i][j], sizeof(double), 1, fp);
+        fwrite(&ka[i][j], sizeof(double), 1, fp);
       }
     }
 }
@@ -274,33 +296,35 @@ void PairBPMSpring::read_restart(FILE *fp)
           utils::sfread(FLERR, &k[i][j], sizeof(double), 1, fp, nullptr, error);
           utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
           utils::sfread(FLERR, &gamma[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &ka[i][j], sizeof(double), 1, fp, nullptr, error);
         }
         MPI_Bcast(&k[i][j], 1, MPI_DOUBLE, 0, world);
         MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
         MPI_Bcast(&gamma[i][j], 1, MPI_DOUBLE, 0, world);
+        MPI_Bcast(&ka[i][j], 1, MPI_DOUBLE, 0, world);
       }
     }
 }
 
+
 /* ----------------------------------------------------------------------
-   proc 0 writes to data file
+   proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairBPMSpring::write_data(FILE *fp)
+void PairBPMSpring::write_restart_settings(FILE *fp)
 {
-  for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp, "%d %g %g %g\n", i, k[i][i], cut[i][i], gamma[i][i]);
+  fwrite(&anharmonic_flag, sizeof(int), 1, fp);
 }
 
 /* ----------------------------------------------------------------------
-   proc 0 writes all pairs to data file
+   proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairBPMSpring::write_data_all(FILE *fp)
+void PairBPMSpring::read_restart_settings(FILE *fp)
 {
-  for (int i = 1; i <= atom->ntypes; i++)
-    for (int j = i; j <= atom->ntypes; j++)
-      fprintf(fp, "%d %d %g %g %g\n", i, j, k[i][j], cut[i][j], gamma[i][j]);
+  if (comm->me == 0)
+    utils::sfread(FLERR, &anharmonic_flag, sizeof(int), 1, fp, nullptr, error);
+  MPI_Bcast(&anharmonic_flag, 1, MPI_INT, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -308,7 +332,7 @@ void PairBPMSpring::write_data_all(FILE *fp)
 double PairBPMSpring::single(int i, int j, int itype, int jtype, double rsq, double /*factor_coul*/,
                              double factor_lj, double &fforce)
 {
-  double fpair, r, rinv;
+  double fpair, r, rinv, dr;
   double delx, dely, delz, delvx, delvy, delvz, dot, smooth;
 
   if (rsq > cutsq[itype][jtype]) return 0.0;
@@ -319,7 +343,10 @@ double PairBPMSpring::single(int i, int j, int itype, int jtype, double rsq, dou
   r = sqrt(rsq);
   rinv = 1.0 / r;
 
-  fpair = k[itype][jtype] * (cut[itype][jtype] - r);
+  dr = r - cut[itype][jtype];
+  fpair = -k[itype][jtype] * dr;
+  if (anharmonic_flag)
+    fpair += -ka[itype][jtype] * dr * dr * dr;
 
   smooth = rsq / cutsq[itype][jtype];
   smooth *= smooth;
diff --git a/src/BPM/pair_bpm_spring.h b/src/BPM/pair_bpm_spring.h
index c10e4a3400..60f381fc86 100644
--- a/src/BPM/pair_bpm_spring.h
+++ b/src/BPM/pair_bpm_spring.h
@@ -29,18 +29,19 @@ class PairBPMSpring : public Pair {
   PairBPMSpring(class LAMMPS *);
   ~PairBPMSpring() override;
   void compute(int, int) override;
-  void settings(int, char **) override;
   void coeff(int, char **) override;
+  void settings(int, char **) override;
   void init_style() override;
   double init_one(int, int) override;
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
-  void write_data(FILE *) override;
-  void write_data_all(FILE *) override;
+  void write_restart_settings(FILE *) override;
+  void read_restart_settings(FILE *) override;
   double single(int, int, int, int, double, double, double, double &) override;
 
  protected:
-  double **k, **cut, **gamma;
+  int anharmonic_flag;
+  double **k, **ka, **cut, **gamma;
 
   void allocate();
 };

From 722133b60cf9006b0a7bdd2e128cc400ce488a13 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 21 Oct 2024 15:06:33 -0600
Subject: [PATCH 312/336] typo

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

diff --git a/src/BPM/pair_bpm_spring.cpp b/src/BPM/pair_bpm_spring.cpp
index 6b70eccd8c..3cc083204e 100644
--- a/src/BPM/pair_bpm_spring.cpp
+++ b/src/BPM/pair_bpm_spring.cpp
@@ -174,7 +174,7 @@ void PairBPMSpring::settings(int narg, char ** arg)
 {
   int iarg = 0;
   while (iarg < narg) {
-    if (strcmp(arg[iarg], "anharmonic") != 0) {
+    if (strcmp(arg[iarg], "anharmonic") == 0) {
       if (iarg + 1 >= narg)
         utils::missing_cmd_args(FLERR, "pair_coeff bpm/spring anharmonic", error);
       anharmonic_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);

From baf1733b9a5abfaeb2ff0d63c70aa0dddd03d42c Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 21 Oct 2024 15:07:06 -0600
Subject: [PATCH 313/336] documenting bpm multibody

---
 doc/src/bond_bpm_spring.rst | 60 ++++++++++++++++++++++++++++++-------
 1 file changed, 49 insertions(+), 11 deletions(-)

diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst
index 81582bd5ea..4bc5cd3463 100644
--- a/doc/src/bond_bpm_spring.rst
+++ b/doc/src/bond_bpm_spring.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_style bpm/spring keyword value attribute1 attribute2 ...
 
-* optional keyword = *overlay/pair* or *store/local* or *smooth* or *break*
+* optional keyword = *overlay/pair* or *store/local* or *smooth* or *break* or *volume/factor*
 
   .. parsed-literal::
 
@@ -36,6 +36,9 @@ Syntax
        *break* value = *yes* or *no*
           indicates whether bonds break during a run
 
+       *volume/factor* value = *yes* or *no*
+          indicates whether forces include the volumetric contribution
+
 Examples
 """"""""
 
@@ -44,6 +47,9 @@ Examples
    bond_style bpm/spring
    bond_coeff 1 1.0 0.05 0.1
 
+   bond_style bpm/spring volume/factor yes
+   bond_coeff 1 1.0 0.05 0.1 0.5
+
    bond_style bpm/spring myfix 1000 time id1 id2
    dump 1 all local 1000 dump.broken f_myfix[1] f_myfix[2] f_myfix[3]
    dump_modify 1 write_header no
@@ -97,15 +103,6 @@ approach the critical strain
 
    w = 1.0 - \left( \frac{r - r_0}{r_0 \epsilon_c} \right)^8 .
 
-The following coefficients must be defined for each bond type via the
-:doc:`bond_coeff <bond_coeff>` command as in the example above, or in
-the data file or restart files read by the :doc:`read_data
-<read_data>` or :doc:`read_restart <read_restart>` commands:
-
-* :math:`k`             (force/distance units)
-* :math:`\epsilon_c`    (unit less)
-* :math:`\gamma`        (force/velocity units)
-
 If the *normalize* keyword is set to *yes*, the elastic bond force will be
 normalized by :math:`r_0` such that :math:`k` must be given in force units.
 
@@ -123,6 +120,43 @@ during a simulation run. This will prevent some unnecessary calculation.
 However, if a bond reaches a strain greater than :math:`\epsilon_c`,
 it will trigger an error.
 
+.. versionadded:: TBD
+
+The *volume/factor* keyword toggles whether an additional multibody
+contribution is added to he force using the formulation in
+:ref:`(Clemmer2) <multibody-Clemmer>`,
+
+.. math::
+
+   \alpha_v \left(\left[\frac{V_i + V_j}{V_{0,i} + V_{0,j}}\right]^{1/3} - \frac{r_{ij}}{r_{0,ij}}\right)
+
+where :math:`\alpha_v` is a user specified coefficient and :math:`V_i`
+and :math:`V_{0,i}` are estimates of the current and local volume
+of atom :math:`i`. These volumes are calculated as the sum of current
+or initial bond lengths cubed. In 2D, the volume is replaced with an area
+calculated using bond lengths squared and the cube root in the above equation
+is accordingly replaced with a square root. This approximation assumes bonds
+are evenly distributed on a spherical surface and neglects constant prefactors
+which are irrelevant since only the ratio of volumes matters. This term may be
+used to adjust the Poisson's ratio.
+
+If a bond is broken (or created), :math:`V_{0,i}` is updated by subtracting
+(or adding) that bond's contribution.
+
+The following coefficients must be defined for each bond type via the
+:doc:`bond_coeff <bond_coeff>` command as in the example above, or in
+the data file or restart files read by the :doc:`read_data
+<read_data>` or :doc:`read_restart <read_restart>` commands:
+
+* :math:`k`             (force/distance units)
+* :math:`\epsilon_c`    (unit less)
+* :math:`\gamma`        (force/velocity units)
+
+Additionally, if *volume/factor* is set to *yes*, a fourth coefficient
+must be provided:
+
+* :math:`a_v`           (force units)
+
 If the *store/local* keyword is used, an internal fix will track bonds that
 break during the simulation. Whenever a bond breaks, data is processed
 and transferred to an internal fix labeled *fix_ID*. This allows the
@@ -213,7 +247,7 @@ Related commands
 Default
 """""""
 
-The option defaults are *overlay/pair* = *no*, *smooth* = *yes*, *normalize* = *no*, and *break* = *yes*
+The option defaults are *overlay/pair* = *no*, *smooth* = *yes*, *normalize* = *no*, *break* = *yes*, and *volume/factor* = *no*
 
 ----------
 
@@ -224,3 +258,7 @@ The option defaults are *overlay/pair* = *no*, *smooth* = *yes*, *normalize* = *
 .. _Groot4:
 
 **(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997).
+
+.. _multibody-Clemmer:
+
+**(Clemmer2)** Clemmer, Monti, Lechman, Soft Matter, 20, 1702 (2024).

From 4779cc44efd22495b4730921fec3e1da084f01f4 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 21 Oct 2024 15:07:24 -0600
Subject: [PATCH 314/336] documenting bpm anharmonic

---
 doc/src/pair_bpm_spring.rst | 35 +++++++++++++++++++++++++++--------
 1 file changed, 27 insertions(+), 8 deletions(-)

diff --git a/doc/src/pair_bpm_spring.rst b/doc/src/pair_bpm_spring.rst
index 7dfa9bc12c..068efff577 100644
--- a/doc/src/pair_bpm_spring.rst
+++ b/doc/src/pair_bpm_spring.rst
@@ -8,7 +8,14 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   pair_style bpm/spring
+   pair_style bpm/spring keyword value  ...
+
+* optional keyword = *anharmonic*
+
+  .. parsed-literal::
+
+       *anharmonic* value = *yes* or *no*
+          whether forces include the anharmonic term
 
 Examples
 """"""""
@@ -17,7 +24,8 @@ Examples
 
    pair_style bpm/spring
    pair_coeff * * 1.0 1.0 1.0
-   pair_coeff 1 1 1.0 1.0 1.0
+   pair_style bpm/spring anharmonic yes
+   pair_coeff 1 1 1.0 1.0 1.0 50.0
 
 Description
 """""""""""
@@ -28,12 +36,16 @@ Style *bpm/spring* computes pairwise forces with the formula
 
 .. math::
 
-   F = k (r - r_c)
+   F = k (r - r_c) + k_a (r - r_c)^3
 
-where :math:`k` is a stiffness and :math:`r_c` is the cutoff length.
-An additional damping force is also applied to interacting
-particles. The force is proportional to the difference in the
-normal velocity of particles
+where :math:`k` is a stiffness, :math:`r_c` is the cutoff
+length, and :math:`k_a` is an optional anharmonic cubic prefactor
+that can be enabled using the *anharmonic* keyword. The anharmonic
+term may be useful in scenarios that need to prevent large particle overlap.
+
+An additional damping force is also applied to interacting particles.
+The force is proportional to the difference in the normal velocity of
+particles
 
 .. math::
 
@@ -73,6 +85,12 @@ commands, or by mixing as described below:
 * :math:`r_c`           (distance units)
 * :math:`\gamma`        (force/velocity units)
 
+.. versionadded:: TBD
+
+Additionally, if *anharmonic* is set to *yes*, a fourth coefficient
+must be provided:
+
+* :math:`k_a`           (force/distance\^3 units)
 
 ----------
 
@@ -117,4 +135,5 @@ Related commands
 Default
 """""""
 
-none
+The option defaults are *anharmonic* = *no*
+

From 58ff8d3212feec268574e1485d39c94aff479230 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 21 Oct 2024 15:18:17 -0600
Subject: [PATCH 315/336] Suppressing dump output in bpm examples

---
 examples/bpm/impact/in.bpm.impact.rotational | 4 ++--
 examples/bpm/impact/in.bpm.impact.spring     | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/examples/bpm/impact/in.bpm.impact.rotational b/examples/bpm/impact/in.bpm.impact.rotational
index 698fa22fb8..caca37ddc0 100644
--- a/examples/bpm/impact/in.bpm.impact.rotational
+++ b/examples/bpm/impact/in.bpm.impact.rotational
@@ -45,7 +45,7 @@ thermo          100
 thermo_modify   lost ignore lost/bond ignore
 #dump            1 all custom 100 atomDump id radius x y z c_nbond
 
-dump            2 all local 100 brokenDump f_brkbond[1] f_brkbond[2] f_brkbond[3]
-dump_modify     2 header no
+#dump            2 all local 100 brokenDump f_brkbond[1] f_brkbond[2] f_brkbond[3]
+#dump_modify     2 header no
 
 run             7500
diff --git a/examples/bpm/impact/in.bpm.impact.spring b/examples/bpm/impact/in.bpm.impact.spring
index 7c5c56841b..d135de6f9e 100644
--- a/examples/bpm/impact/in.bpm.impact.spring
+++ b/examples/bpm/impact/in.bpm.impact.spring
@@ -47,7 +47,7 @@ thermo          100
 thermo_modify   lost ignore lost/bond ignore
 #dump            1 all custom 100 atomDump id x y z c_nbond
 
-dump            2 all local 100 brokenDump f_brkbond[1] f_brkbond[2] f_brkbond[3]
-dump_modify     2 header no
+#dump            2 all local 100 brokenDump f_brkbond[1] f_brkbond[2] f_brkbond[3]
+#dump_modify     2 header no
 
 run             7500

From c8bbfc368ac94f065989a015030c3793c6300d2f Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 21 Oct 2024 16:23:35 -0600
Subject: [PATCH 316/336] Initializing dvol array in bpm/spring

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

diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp
index 9860ba02f9..2d7cbdcc2d 100644
--- a/src/BPM/bond_bpm_spring.cpp
+++ b/src/BPM/bond_bpm_spring.cpp
@@ -158,6 +158,7 @@ void BondBPMSpring::compute(int eflag, int vflag)
     if (nmax < atom->nmax) {
       nmax = atom->nmax;
       memory->create(dvol0, nmax, "bond/bpm/spring:dvol0");
+      for (i = 0; i < nmax; i++) dvol0[i] = 0.0;
     }
   }
 

From e8c5e58ab908d536de34cebe0fd278a0657a9d26 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 21 Oct 2024 16:25:38 -0600
Subject: [PATCH 317/336] Adding clarifying comments

---
 src/BPM/bond_bpm_spring.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp
index 2d7cbdcc2d..c4a0239d1e 100644
--- a/src/BPM/bond_bpm_spring.cpp
+++ b/src/BPM/bond_bpm_spring.cpp
@@ -155,6 +155,7 @@ void BondBPMSpring::compute(int eflag, int vflag)
     vol0 = atom->dvector[index_vol0];
     vol = atom->dvector[index_vol];
 
+    // grow + initialize dvol0 as necessary
     if (nmax < atom->nmax) {
       nmax = atom->nmax;
       memory->create(dvol0, nmax, "bond/bpm/spring:dvol0");
@@ -169,6 +170,8 @@ void BondBPMSpring::compute(int eflag, int vflag)
     if (volume_flag) {
       vol_current = vol0;
       bond_change_flag = calculate_vol();
+
+      // zero dvol0, not needed since vol0 just calculated
       for (i = 0; i < nmax; i++) dvol0[i] = 0.0;
     }
   }

From 1678e2af28e9a7b8ebe97f5048bf29e119976214 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Mon, 21 Oct 2024 21:21:15 -0600
Subject: [PATCH 318/336] adjusting howto text to reflect additional BPM/spring
 options.

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

diff --git a/doc/src/Howto_bpm.rst b/doc/src/Howto_bpm.rst
index 86e091fcef..3dee00fc15 100644
--- a/doc/src/Howto_bpm.rst
+++ b/doc/src/Howto_bpm.rst
@@ -42,7 +42,8 @@ Currently, there are two types of bonds included in the BPM package. The
 first bond style, :doc:`bond bpm/spring <bond_bpm_spring>`, only applies
 pairwise, central body forces. Point particles must have :doc:`bond atom
 style <atom_style>` and may be thought of as nodes in a spring
-network. Alternatively, the second bond style, :doc:`bond bpm/rotational
+network. An optional multibody term can be used to adjust the network's
+Poisson's ratio. Alternatively, the second bond style, :doc:`bond bpm/rotational
 <bond_bpm_rotational>`, resolves tangential forces and torques arising
 with the shearing, bending, and twisting of the bond due to rotation or
 displacement of particles.  Particles are similar to those used in the
@@ -55,8 +56,9 @@ orientation similar to :doc:`fix nve/asphere <fix_nve_asphere>`.
 
 In addition to bond styles, a new pair style :doc:`pair bpm/spring
 <pair_bpm_spring>` was added to accompany the bpm/spring bond
-style. This pair style is simply a hookean repulsion with similar
-velocity damping as its sister bond style.
+style. By default, this pair style is simply a hookean repulsion with
+similar velocity damping as its sister bond style, but optional
+arguments can be used to modify the force.
 
 ----------
 

From ec5dfcd0fb2bfea3ce7c82f4d599d105f1f055ee Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Oct 2024 09:50:30 -0400
Subject: [PATCH 319/336] remove note that was obsoleted 5 years ago

---
 doc/src/fix_langevin.rst | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/doc/src/fix_langevin.rst b/doc/src/fix_langevin.rst
index e04805427e..30e4c48270 100644
--- a/doc/src/fix_langevin.rst
+++ b/doc/src/fix_langevin.rst
@@ -231,12 +231,6 @@ the particles.  As described below, this energy can then be printed
 out or added to the potential energy of the system to monitor energy
 conservation.
 
-.. note::
-
-   This accumulated energy does NOT include kinetic energy removed
-   by the *zero* flag. LAMMPS will print a warning when both options are
-   active.
-
 The keyword *zero* can be used to eliminate drift due to the
 thermostat. Because the random forces on different atoms are
 independent, they do not sum exactly to zero.  As a result, this fix

From 83db9b8fe62f64267071a3b66006be2d82c3e9a6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Oct 2024 10:25:22 -0400
Subject: [PATCH 320/336] small cleanup and modernization

---
 src/compute_pair_local.cpp     |  4 ++--
 src/compute_property_local.cpp | 16 ++++++----------
 2 files changed, 8 insertions(+), 12 deletions(-)

diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 351b499468..57f15264f0 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -38,7 +38,7 @@ enum { TYPE, RADIUS };
 ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
     Compute(lmp, narg, arg), pstyle(nullptr), pindex(nullptr), vlocal(nullptr), alocal(nullptr)
 {
-  if (narg < 4) error->all(FLERR, "Illegal compute pair/local command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "compute pair/local", error);
 
   local_flag = 1;
   nvalues = narg - 3;
@@ -97,7 +97,7 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
   // error check
 
   if (cutstyle == RADIUS && !atom->radius_flag)
-    error->all(FLERR, "This compute pair/local requires atom attribute radius");
+    error->all(FLERR, "Compute pair/local with ID {} requires atom attribute radius", id);
 
   // set singleflag if need to call pair->single()
 
diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index 64f3859117..872f4173ec 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -39,7 +39,7 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
     Compute(lmp, narg, arg), vlocal(nullptr), alocal(nullptr), indices(nullptr),
     pack_choice(nullptr)
 {
-  if (narg < 4) error->all(FLERR, "Illegal compute property/local command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "compute property/local", error);
 
   local_flag = 1;
   nvalues = narg - 3;
@@ -202,25 +202,23 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg], "cutoff") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute property/local command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute property/local cutoff", error);
       if (strcmp(arg[iarg + 1], "type") == 0)
         cutstyle = TYPE;
       else if (strcmp(arg[iarg + 1], "radius") == 0)
         cutstyle = RADIUS;
       else
-        error->all(FLERR, "Illegal compute property/local command");
+        error->all(FLERR, "Unknown compute property/local cutoff keyword: {}", arg[iarg + 1]);
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal compute property/local command");
+      error->all(FLERR, "Unknown compute property/local keyword: {}", arg[iarg]);
   }
 
   // error check
 
   if (atom->molecular == 2 &&
       (kindflag == BOND || kindflag == ANGLE || kindflag == DIHEDRAL || kindflag == IMPROPER))
-    error->all(FLERR,
-               "Compute property/local does not (yet) work "
-               "with atom_style template");
+    error->all(FLERR, "Compute property/local does not (yet) work with atom_style template");
 
   if (kindflag == BOND && atom->avec->bonds_allow == 0)
     error->all(FLERR, "Compute property/local for property that isn't allocated");
@@ -231,7 +229,7 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
   if (kindflag == IMPROPER && atom->avec->impropers_allow == 0)
     error->all(FLERR, "Compute property/local for property that isn't allocated");
   if (cutstyle == RADIUS && !atom->radius_flag)
-    error->all(FLERR, "Compute property/local requires atom attribute radius");
+    error->all(FLERR, "Compute property/local with ID {} requires atom attribute radius", id);
 
   nmax = 0;
   vlocal = nullptr;
@@ -255,8 +253,6 @@ void ComputePropertyLocal::init()
   if (kindflag == NEIGH || kindflag == PAIR) {
     if (force->pair == nullptr)
       error->all(FLERR, "No pair style is defined for compute property/local");
-    if (force->pair->single_enable == 0)
-      error->all(FLERR, "Pair style does not support compute property/local");
   }
 
   // for NEIGH/PAIR need an occasional half neighbor list

From a5599f2b75fc3f9a73dfa825800e142cd145f48d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Oct 2024 20:59:00 -0400
Subject: [PATCH 321/336] implement write_data(), delete created internal fix
 in destructor, formatting

---
 src/BPM/bond_bpm_spring.cpp | 26 ++++++++++++++++++++++----
 src/BPM/bond_bpm_spring.h   |  1 +
 2 files changed, 23 insertions(+), 4 deletions(-)

diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp
index c4a0239d1e..6c05500bd2 100644
--- a/src/BPM/bond_bpm_spring.cpp
+++ b/src/BPM/bond_bpm_spring.cpp
@@ -34,19 +34,19 @@ using namespace LAMMPS_NS;
 
 BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
     BondBPM(_lmp), k(nullptr), av(nullptr), ecrit(nullptr), gamma(nullptr),
-    vol_current(nullptr), dvol0(nullptr)
+    id_fix(nullptr), vol_current(nullptr), dvol0(nullptr)
 {
   partial_flag = 1;
   smooth_flag = 1;
   normalize_flag = 0;
   volume_flag = 0;
+  writedata = 1;
 
   nhistory = 1;
   id_fix_bond_history = utils::strdup("HISTORY_BPM_SPRING");
 
   single_extra = 1;
   svector = new double[1];
-  id_fix = nullptr;
 
   nmax = 0;
 
@@ -58,7 +58,10 @@ BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
 
 BondBPMSpring::~BondBPMSpring()
 {
-  delete [] svector;
+  delete[] svector;
+  delete[] id_fix_bond_history;
+  if (id_fix && modify->nfix) modify->delete_fix(id_fix);
+  delete[] id_fix;
 
   if (allocated) {
     memory->destroy(setflag);
@@ -446,7 +449,7 @@ void BondBPMSpring::init_style()
     error->all(FLERR, "Bond bpm/spring requires ghost atoms store velocity");
 
   if (volume_flag && !id_fix) {
-    id_fix = "BOND_BPM_SPRING_FIX_PROP_ATOM";
+    id_fix = utils::strdup("BOND_BPM_SPRING_FIX_PROP_ATOM");
     modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes", id_fix));
 
     int tmp1, tmp2;
@@ -557,6 +560,21 @@ void BondBPMSpring::read_restart_settings(FILE *fp)
   MPI_Bcast(&volume_flag, 1, MPI_INT, 0, world);
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file file
+------------------------------------------------------------------------- */
+
+void BondBPMSpring::write_data(FILE *fp)
+{
+  if (volume_flag) {
+    for (int i = 1; i <= atom->nbondtypes; i++)
+      fprintf(fp, "%d %g %g %g\n", i, k[i], ecrit[i], gamma[i], av[i]);
+  } else {
+    for (int i = 1; i <= atom->nbondtypes; i++)
+      fprintf(fp, "%d %g %g %g\n", i, k[i], ecrit[i], gamma[i]);
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double BondBPMSpring::single(int type, double rsq, int i, int j, double &fforce)
diff --git a/src/BPM/bond_bpm_spring.h b/src/BPM/bond_bpm_spring.h
index 8ec7a4e290..b8e04341ad 100644
--- a/src/BPM/bond_bpm_spring.h
+++ b/src/BPM/bond_bpm_spring.h
@@ -36,6 +36,7 @@ class BondBPMSpring : public BondBPM {
   void read_restart(FILE *) override;
   void write_restart_settings(FILE *) override;
   void read_restart_settings(FILE *) override;
+  void write_data(FILE *) override;
   double single(int, double, int, int, double &) override;
   int pack_forward_comm(int, int *, double *, int, int *) override;
   void unpack_forward_comm(int, int, double *) override;

From 53b1ba61317e6ad552b2e9b1acdcbfedfd92f639 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Oct 2024 21:56:19 -0400
Subject: [PATCH 322/336] rename id_fix to id_fix_prop_bond for consistency,
 fix bug when deleting/replacing fixes

---
 src/BPM/bond_bpm.cpp        |  1 +
 src/BPM/bond_bpm_spring.cpp | 18 +++++++++---------
 src/BPM/bond_bpm_spring.h   |  2 +-
 3 files changed, 11 insertions(+), 10 deletions(-)

diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index 130080b349..76548faea7 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -75,6 +75,7 @@ BondBPM::BondBPM(LAMMPS *_lmp) :
   id_fix_dummy2 = utils::strdup(fmt::format("BPM_DUMMY2_{}", instance_total));
   modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy2));
 
+  id_fix_bond_history = utils::strdup("HISTORY_BPM_SPRING");
   if (lmp->citeme) lmp->citeme->add(cite_bpm);
 }
 
diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp
index 6c05500bd2..f4bb7c4341 100644
--- a/src/BPM/bond_bpm_spring.cpp
+++ b/src/BPM/bond_bpm_spring.cpp
@@ -34,7 +34,7 @@ using namespace LAMMPS_NS;
 
 BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
     BondBPM(_lmp), k(nullptr), av(nullptr), ecrit(nullptr), gamma(nullptr),
-    id_fix(nullptr), vol_current(nullptr), dvol0(nullptr)
+    id_fix_prop_bond(nullptr), vol_current(nullptr), dvol0(nullptr)
 {
   partial_flag = 1;
   smooth_flag = 1;
@@ -43,7 +43,6 @@ BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
   writedata = 1;
 
   nhistory = 1;
-  id_fix_bond_history = utils::strdup("HISTORY_BPM_SPRING");
 
   single_extra = 1;
   svector = new double[1];
@@ -59,9 +58,10 @@ BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
 BondBPMSpring::~BondBPMSpring()
 {
   delete[] svector;
-  delete[] id_fix_bond_history;
-  if (id_fix && modify->nfix) modify->delete_fix(id_fix);
-  delete[] id_fix;
+  if (id_fix_prop_bond && modify->nfix) {
+    modify->delete_fix(id_fix_prop_bond);
+    delete[] id_fix_prop_bond;
+  }
 
   if (allocated) {
     memory->destroy(setflag);
@@ -448,9 +448,9 @@ void BondBPMSpring::init_style()
   if (comm->ghost_velocity == 0)
     error->all(FLERR, "Bond bpm/spring requires ghost atoms store velocity");
 
-  if (volume_flag && !id_fix) {
-    id_fix = utils::strdup("BOND_BPM_SPRING_FIX_PROP_ATOM");
-    modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes", id_fix));
+  if (volume_flag && !id_fix_prop_bond) {
+    id_fix_prop_bond = utils::strdup("BOND_BPM_SPRING_FIX_PROP_ATOM");
+    modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes", id_fix_prop_bond));
 
     int tmp1, tmp2;
     index_vol = atom->find_custom("vol", tmp1, tmp2);
@@ -568,7 +568,7 @@ void BondBPMSpring::write_data(FILE *fp)
 {
   if (volume_flag) {
     for (int i = 1; i <= atom->nbondtypes; i++)
-      fprintf(fp, "%d %g %g %g\n", i, k[i], ecrit[i], gamma[i], av[i]);
+      fprintf(fp, "%d %g %g %g %g\n", i, k[i], ecrit[i], gamma[i], av[i]);
   } else {
     for (int i = 1; i <= atom->nbondtypes; i++)
       fprintf(fp, "%d %g %g %g\n", i, k[i], ecrit[i], gamma[i]);
diff --git a/src/BPM/bond_bpm_spring.h b/src/BPM/bond_bpm_spring.h
index b8e04341ad..b2ab733a4a 100644
--- a/src/BPM/bond_bpm_spring.h
+++ b/src/BPM/bond_bpm_spring.h
@@ -48,7 +48,7 @@ class BondBPMSpring : public BondBPM {
   int smooth_flag, normalize_flag, volume_flag;
 
   int index_vol, index_vol0, nmax;
-  char *id_fix;
+  char *id_fix_prop_bond;
   double *vol_current, *dvol0;
 
   void allocate();

From bef64fd602b21b96b757c84d63301003ae3ed780 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 22 Oct 2024 22:21:28 -0400
Subject: [PATCH 323/336] use consistent fix id and create bond history fix
 only when required

---
 src/BPM/bond_bpm.cpp            | 4 ++--
 src/BPM/bond_bpm_rotational.cpp | 1 -
 2 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index 76548faea7..fb16d14465 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -289,8 +289,8 @@ void BondBPM::settings(int narg, char **arg)
     }
   }
 
-  // Set up necessary history fix
-  if (!fix_bond_history) {
+  // Set up necessary history fix when required
+  if ((nhistory > 0) && !fix_bond_history) {
     fix_bond_history = dynamic_cast<FixBondHistory *>(modify->replace_fix(
         id_fix_dummy2, fmt::format("{} all BOND_HISTORY {} {}", id_fix_bond_history, update_flag, nhistory), 1));
     delete[] id_fix_dummy2;
diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp
index 630f6ac906..078618a555 100644
--- a/src/BPM/bond_bpm_rotational.cpp
+++ b/src/BPM/bond_bpm_rotational.cpp
@@ -53,7 +53,6 @@ BondBPMRotational::BondBPMRotational(LAMMPS *_lmp) :
   normalize_flag = 0;
 
   nhistory = 4;
-  id_fix_bond_history = utils::strdup("HISTORY_BPM_ROTATIONAL");
 
   single_extra = 7;
   svector = new double[7];

From 06207fd91ed666eae0b1e47386a3c89c5f66e582 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Tue, 22 Oct 2024 23:21:37 -0500
Subject: [PATCH 324/336] modify how execute() returns

---
 tools/regression-tests/run_tests.py | 25 ++++++++++++++++++++++---
 1 file changed, 22 insertions(+), 3 deletions(-)

diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 006be9663d..ac315560e6 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -327,7 +327,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
         result = TestResult(name=input, output="", time="", status="passed")
 
         # run the LAMMPS binary with the input script
-        cmd_str, output, error, returncode, logfilename = execute(lmp_binary, config, input_test)
+        status = execute(lmp_binary, config, input_test)
+        cmd_str = status['cmd_str']
+        output = status['stdout']
+        error = status['stderr']
+        returncode = status['returncode']
+        logfilename = status['logfilename']
 
         # restore the nprocs value in the configuration
         config['nprocs'] = saved_nprocs
@@ -928,7 +933,14 @@ def execute(lmp_binary, config, input_file_name, generate_ref=False):
 
     try:
         p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True, timeout=timeout)
-        return cmd_str, p.stdout, p.stderr, p.returncode, logfilename
+        status = { 
+            'cmd_str': cmd_str,
+            'stdout': p.stdout,
+            'stderr': p.stderr,
+            'returncode': p.returncode,
+            'logfilename': logfilename,
+        }
+        return status
 
     except subprocess.TimeoutExpired:
         msg = f"     Timeout for: {cmd_str} ({timeout}s expired)"
@@ -936,7 +948,14 @@ def execute(lmp_binary, config, input_file_name, generate_ref=False):
         print(msg)
 
     error_str = f"timeout ({timeout}s expired)"
-    return cmd_str, "", error_str, -1, logfilename
+    status = { 
+        'cmd_str': cmd_str,
+        'stdout': "",
+        'stderr': error_str,
+        'returncode': -1,
+        'logfilename': logfilename,
+    }
+    return status
 
 '''
    get the reference walltime by running the lmp_binary with config with an input script in the bench/ folder

From d2b1e22b4aba5b6b2c53d0c71cdc830c4008f8eb Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Tue, 22 Oct 2024 23:31:22 -0500
Subject: [PATCH 325/336] added counter for timeout tests

---
 tools/regression-tests/run_tests.py | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index ac315560e6..577ca211c0 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -150,6 +150,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
 
     num_skipped = 0 
     num_error = 0
+    num_timeout = 0
     num_failed = 0
     num_completed = 0
     num_passed = 0
@@ -433,6 +434,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
             progress.close()
             failure.write(msg)
 
+            returncode = int(returncode)
+            if returncode == -1:
+                num_timeout = num_timeout + 1
+
             num_error = num_error + 1
             test_id = test_id + 1
             continue
@@ -755,6 +760,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file
              'num_passed': num_passed,
              'num_skipped': num_skipped,
              'num_error': num_error,
+             'num_timeout': num_timeout,
              'num_failed': num_failed,
              'num_memleak':  num_memleak,
            }
@@ -1514,6 +1520,7 @@ if __name__ == "__main__":
     passed_tests = 0
     skipped_tests = 0
     error_tests = 0
+    timeout_tests = 0
     failed_tests = 0
     memleak_tests = 0
 
@@ -1571,6 +1578,7 @@ if __name__ == "__main__":
             skipped_tests += stat['num_skipped']
             passed_tests += stat['num_passed']
             error_tests += stat['num_error']
+            timeout_tests += stat['num_timeout']
             failed_tests += stat['num_failed']
             memleak_tests += stat['num_memleak']
 
@@ -1591,6 +1599,7 @@ if __name__ == "__main__":
         skipped_tests = stat['num_skipped']
         passed_tests = stat['num_passed']
         error_tests = stat['num_error']
+        timeout_tests += stat['num_timeout']
         failed_tests = stat['num_failed']
         memleak_tests = stat['num_memleak']
 
@@ -1605,13 +1614,14 @@ if __name__ == "__main__":
     msg += f"  Total number of input scripts: {total_tests}\n"
     msg += f"  - Skipped  : {skipped_tests}\n"
     msg += f"  - Error    : {error_tests}\n"
+    msg += f"     - timeout  : {timeout_tests}\n"
     msg += f"  - Completed: {completed_tests}\n"
     msg += f"     - failed   : {failed_tests}\n"
 
     # print notice to GitHub
     if 'GITHUB_STEP_SUMMARY' in os.environ:
         with open(os.environ.get('GITHUB_STEP_SUMMARY'), 'w') as f:
-            print(f"Skipped: {skipped_tests}  Error: {error_tests} Failed: {failed_tests}  Completed: {completed_tests}", file=f)
+            print(f"Skipped: {skipped_tests}  Error: {error_tests} Timeout: {timeout_tests} Failed: {failed_tests}  Completed: {completed_tests}", file=f)
 
     if memleak_tests < completed_tests and 'valgrind' in config['mpiexec']:
         msg += f"     - memory leak detected  : {memleak_tests}\n"

From 077c77f40267ace14385cba2c425aaba4584f04d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 23 Oct 2024 12:09:35 -0400
Subject: [PATCH 326/336] contributions from bonded interactions is broken when
 running in parallel

see https://matsci.org/t/missing-bond-contributions-from-compute-stress-mop/58455
for details.
---
 src/EXTRA-COMPUTE/compute_stress_mop.cpp      | 20 ++++++++++++---
 .../compute_stress_mop_profile.cpp            | 25 +++++++++++++------
 2 files changed, 34 insertions(+), 11 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
index b8d21d2a4f..c631ad8f29 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
@@ -242,34 +242,46 @@ void ComputeStressMop::init()
 
     // issue an error for unimplemented intramolecular potentials or Kspace.
 
-    if (force->bond) bondflag = 1;
+    if (force->bond) {
+      bondflag = 1;
+      if (comm->nprocs > 1)
+        error->one(FLERR, "compute stress/mop with bonds does not (yet) support MPI parallel runs");
+    }
+
     if (force->angle) {
       if (force->angle->born_matrix_enable == 0) {
         if ((strcmp(force->angle_style, "zero") != 0) && (strcmp(force->angle_style, "none") != 0))
-          error->all(FLERR, "compute stress/mop does not account for angle potentials");
+          error->one(FLERR, "compute stress/mop does not account for angle potentials");
       } else {
         angleflag = 1;
+        if (comm->nprocs > 1)
+          error->one(FLERR,
+                     "compute stress/mop with angles does not (yet) support MPI parallel runs");
       }
     }
     if (force->dihedral) {
       if (force->dihedral->born_matrix_enable == 0) {
         if ((strcmp(force->dihedral_style, "zero") != 0) &&
             (strcmp(force->dihedral_style, "none") != 0))
-          error->all(FLERR, "compute stress/mop does not account for dihedral potentials");
+          error->one(FLERR, "compute stress/mop does not account for dihedral potentials");
       } else {
         dihedralflag = 1;
+        if (comm->nprocs > 1)
+          error->one(FLERR,
+                     "compute stress/mop with dihedrals does not (yet) support MPI parallel runs");
       }
     }
     if (force->improper) {
       if ((strcmp(force->improper_style, "zero") != 0) &&
           (strcmp(force->improper_style, "none") != 0))
-        error->all(FLERR, "compute stress/mop does not account for improper potentials");
+        error->one(FLERR, "compute stress/mop does not account for improper potentials");
     }
     if (force->kspace)
       error->warning(FLERR, "compute stress/mop does not account for kspace contributions");
   }
 
   // need an occasional half neighbor list
+
   neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
 }
 
diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
index ca2d095fd9..9b2f451d8b 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
@@ -229,30 +229,41 @@ void ComputeStressMopProfile::init()
 
   if (comm->me == 0) {
 
-    // Compute stress/mop/profile only accounts for pair interactions.
-    // issue an error if any intramolecular potential or Kspace is defined.
+    // issue an error for unimplemented intramolecular potentials or Kspace.
 
-    if (force->bond) bondflag = 1;
+    if (force->bond) {
+      bondflag = 1;
+      if (comm->nprocs > 1)
+        error->one(
+            FLERR,
+            "compute stress/mop/profile with bonds does not (yet) support MPI parallel runs");
+    }
 
     if (force->angle) {
       if (force->angle->born_matrix_enable == 0) {
         if ((strcmp(force->angle_style, "zero") != 0) && (strcmp(force->angle_style, "none") != 0))
-          error->all(FLERR,"compute stress/mop/profile does not account for angle potentials");
+          error->one(FLERR, "compute stress/mop/profile does not account for angle potentials");
       } else {
         angleflag = 1;
+        if (comm->nprocs > 1)
+          error->one(
+              FLERR,
+              "compute stress/mop/profile with angles does not (yet) support MPI parallel runs");
       }
     }
-
     if (force->dihedral) {
       if (force->dihedral->born_matrix_enable == 0) {
         if ((strcmp(force->dihedral_style, "zero") != 0) &&
             (strcmp(force->dihedral_style, "none") != 0))
-          error->all(FLERR, "compute stress/mop/profile does not account for dihedral potentials");
+          error->one(FLERR, "compute stress/mop/profile does not account for dihedral potentials");
       } else {
         dihedralflag = 1;
+        if (comm->nprocs > 1)
+          error->one(
+              FLERR,
+              "compute stress/mop/profile with dihedrals does not (yet) support MPI parallel runs");
       }
     }
-
     if (force->improper)
       if ((strcmp(force->improper_style, "zero") != 0) &&
           (strcmp(force->improper_style, "none") != 0))

From 558b1c519744cfb73109f7b9ef0f434e87df9b09 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 23 Oct 2024 12:10:28 -0400
Subject: [PATCH 327/336] apply clang-format, fix other minor formatting
 issues, use error->one()

---
 src/EXTRA-COMPUTE/compute_stress_mop.cpp      | 126 +++++-----
 .../compute_stress_mop_profile.cpp            | 237 +++++++++---------
 2 files changed, 175 insertions(+), 188 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
index c631ad8f29..2b46f80a7a 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
@@ -39,7 +39,7 @@
 
 using namespace LAMMPS_NS;
 
-static constexpr double SMALL =     0.001;
+static constexpr double SMALL = 0.001;
 
 enum { X, Y, Z };
 enum { TOTAL, CONF, KIN, PAIR, BOND, ANGLE, DIHEDRAL };
@@ -63,7 +63,7 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(
   } else if (strcmp(arg[3], "z") == 0) {
     dir = Z;
   } else
-    error->all(FLERR, "Illegal compute stress/mop command");
+    error->all(FLERR, "Illegal compute stress/mop plane direction {}", arg[3]);
 
   // Position of the plane
 
@@ -89,7 +89,7 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(
       error->all(FLERR, "Plane for compute stress/mop is out of bounds");
   }
 
- if (pos < (domain->boxlo[dir] + domain->prd_half[dir])) {
+  if (pos < (domain->boxlo[dir] + domain->prd_half[dir])) {
     pos1 = pos + domain->prd[dir];
   } else {
     pos1 = pos - domain->prd[dir];
@@ -133,27 +133,28 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(
         which[nvalues] = ANGLE;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"dihedral") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "dihedral") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = DIHEDRAL;
         nvalues++;
       }
     } else
-      error->all(FLERR, "Illegal compute stress/mop command");    //break;
+      error->all(FLERR, "Unknown compute stress/mop keyword {}", arg[iarg]);
 
     iarg++;
   }
 
   // Error checks:
 
-  // orthogonal simulation box
-  if (domain->triclinic != 0)
-    error->all(FLERR, "Compute stress/mop is incompatible with triclinic simulation box");
-
   // 2D and pressure calculation in the Z coordinate
   if (domain->dimension == 2 && dir == Z)
     error->all(FLERR, "Compute stress/mop is incompatible with Z in 2d system");
 
+  // orthogonal simulation box
+
+  if (domain->triclinic != 0)
+    error->all(FLERR, "Compute stress/mop is incompatible with triclinic simulation box");
+
   // Initialize some variables
 
   values_local = values_global = vector = nullptr;
@@ -173,8 +174,8 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(
   memory->create(bond_global, nvalues, "stress/mop:bond_global");
   memory->create(angle_local, nvalues, "stress/mop:angle_local");
   memory->create(angle_global, nvalues, "stress/mop:angle_global");
-  memory->create(dihedral_local,nvalues,"stress/mop:dihedral_local");
-  memory->create(dihedral_global,nvalues,"stress/mop:dihedral_global");
+  memory->create(dihedral_local, nvalues, "stress/mop:dihedral_local");
+  memory->create(dihedral_global, nvalues, "stress/mop:dihedral_global");
   size_vector = nvalues;
 
   vector_flag = 1;
@@ -202,7 +203,6 @@ ComputeStressMop::~ComputeStressMop()
 
 void ComputeStressMop::init()
 {
-
   // Conversion constants
 
   nktv2p = force->nktv2p;
@@ -224,11 +224,12 @@ void ComputeStressMop::init()
 
   dt = update->dt;
 
-  // Error check
+  // Error checks:
 
   // Compute stress/mop requires fixed simulation box
+
   if (domain->box_change_size || domain->box_change_shape || domain->deform_flag)
-    error->all(FLERR, "Compute stress/mop requires a fixed size simulation box");
+    error->all(FLERR, "Compute stress/mop requires a fixed simulation box geometry");
 
   // This compute requires a pair style with pair_single method implemented
 
@@ -336,11 +337,11 @@ void ComputeStressMop::compute_vector()
     //Compute dihedral contribution on separate procs
     compute_dihedrals();
   } else {
-    for (int i=0; i<nvalues; i++) dihedral_local[i] = 0.0;
+    for (int i = 0; i < nvalues; i++) dihedral_local[i] = 0.0;
   }
 
   // sum dihedral contribution over all procs
-  MPI_Allreduce(dihedral_local,dihedral_global,nvalues,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(dihedral_local, dihedral_global, nvalues, MPI_DOUBLE, MPI_SUM, world);
 
   for (int m = 0; m < nvalues; m++) {
     vector[m] = values_global[m] + bond_global[m] + angle_global[m] + dihedral_global[m];
@@ -437,7 +438,7 @@ void ComputeStressMop::compute_pairs()
               values_local[m + 1] += fpair * (xi[1] - xj[1]) / area * nktv2p;
               values_local[m + 2] += fpair * (xi[2] - xj[2]) / area * nktv2p;
             } else if (((xi[dir] < pos) && (xj[dir] > pos)) ||
-                        ((xi[dir] < pos1) && (xj[dir] > pos1))) {
+                       ((xi[dir] < pos1) && (xj[dir] > pos1))) {
               pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
               values_local[m] -= fpair * (xi[0] - xj[0]) / area * nktv2p;
               values_local[m + 1] -= fpair * (xi[1] - xj[1]) / area * nktv2p;
@@ -881,9 +882,7 @@ void ComputeStressMop::compute_dihedrals()
   double x_atom_4[3] = {0.0, 0.0, 0.0};
 
   // initialization
-  for (int i = 0; i < nvalues; i++) {
-    dihedral_local[i] = 0.0;
-  }
+  for (int i = 0; i < nvalues; i++) { dihedral_local[i] = 0.0; }
   double local_contribution[3] = {0.0, 0.0, 0.0};
 
   for (atom2 = 0; atom2 < nlocal; atom2++) {
@@ -901,9 +900,9 @@ void ComputeStressMop::compute_dihedrals()
     for (i = 0; i < nd; i++) {
       if (molecular == 1) {
         if (tag[atom2] != dihedral_atom2[atom2][i]) continue;
-          atom1 = atom->map(dihedral_atom1[atom2][i]);
-          atom3 = atom->map(dihedral_atom3[atom2][i]);
-          atom4 = atom->map(dihedral_atom4[atom2][i]);
+        atom1 = atom->map(dihedral_atom1[atom2][i]);
+        atom3 = atom->map(dihedral_atom3[atom2][i]);
+        atom4 = atom->map(dihedral_atom4[atom2][i]);
       } else {
         if (tag[atom2] != onemols[imol]->dihedral_atom2[atom2][i]) continue;
         tagprev = tag[atom2] - iatom - 1;
@@ -955,9 +954,9 @@ void ComputeStressMop::compute_dihedrals()
       double tau_right = (x_atom_2[dir] - pos) / (x_atom_2[dir] - x_atom_1[dir]);
       double tau_middle = (x_atom_3[dir] - pos) / (x_atom_3[dir] - x_atom_2[dir]);
       double tau_left = (x_atom_4[dir] - pos) / (x_atom_4[dir] - x_atom_3[dir]);
-      bool right_cross = ((tau_right >=0) && (tau_right  <= 1));
+      bool right_cross = ((tau_right >= 0) && (tau_right <= 1));
       bool middle_cross = ((tau_middle >= 0) && (tau_middle <= 1));
-      bool left_cross = ((tau_left >=0) && (tau_left <= 1));
+      bool left_cross = ((tau_left >= 0) && (tau_left <= 1));
 
       // no bonds crossing the plane
       if (!right_cross && !middle_cross && !left_cross) continue;
@@ -984,45 +983,45 @@ void ComputeStressMop::compute_dihedrals()
       vb3z = x_atom_4[2] - x_atom_3[2];
 
       // c0 calculation
-      sb1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z);
-      sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z);
-      sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z);
+      sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z);
+      sb2 = 1.0 / (vb2x * vb2x + vb2y * vb2y + vb2z * vb2z);
+      sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z);
 
       rb1 = sqrt(sb1);
       rb3 = sqrt(sb3);
 
-      c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3;
+      c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3;
       // 1st and 2nd angle
-      b1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z;
+      b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z;
       b1mag = sqrt(b1mag2);
-      b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z;
+      b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z;
       b2mag = sqrt(b2mag2);
-      b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z;
+      b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z;
       b3mag = sqrt(b3mag2);
 
-      ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z;
-      r12c1 = 1.0 / (b1mag*b2mag);
+      ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z;
+      r12c1 = 1.0 / (b1mag * b2mag);
       c1mag = ctmp * r12c1;
 
-      ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z;
-      r12c2 = 1.0 / (b2mag*b3mag);
+      ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z;
+      r12c2 = 1.0 / (b2mag * b3mag);
       c2mag = ctmp * r12c2;
 
       // cos and sin of 2 angles and final c
-      sin2 = MAX(1.0 - c1mag*c1mag,0.0);
+      sin2 = MAX(1.0 - c1mag * c1mag, 0.0);
       sc1 = sqrt(sin2);
       if (sc1 < SMALL) sc1 = SMALL;
-      sc1 = 1.0/sc1;
+      sc1 = 1.0 / sc1;
 
-      sin2 = MAX(1.0 - c2mag*c2mag,0.0);
+      sin2 = MAX(1.0 - c2mag * c2mag, 0.0);
       sc2 = sqrt(sin2);
       if (sc2 < SMALL) sc2 = SMALL;
-      sc2 = 1.0/sc2;
+      sc2 = 1.0 / sc2;
 
       s1 = sc1 * sc1;
       s2 = sc2 * sc2;
       s12 = sc1 * sc2;
-      c = (c0 + c1mag*c2mag) * s12;
+      c = (c0 + c1mag * c2mag) * s12;
 
       // error check
       if (c > 1.0) c = 1.0;
@@ -1032,28 +1031,28 @@ void ComputeStressMop::compute_dihedrals()
       double a = dudih;
       c = c * a;
       s12 = s12 * a;
-      a11 = c*sb1*s1;
-      a22 = -sb2 * (2.0*c0*s12 - c*(s1+s2));
-      a33 = c*sb3*s2;
-      a12 = -r12c1 * (c1mag*c*s1 + c2mag*s12);
-      a13 = -rb1*rb3*s12;
-      a23 = r12c2 * (c2mag*c*s2 + c1mag*s12);
+      a11 = c * sb1 * s1;
+      a22 = -sb2 * (2.0 * c0 * s12 - c * (s1 + s2));
+      a33 = c * sb3 * s2;
+      a12 = -r12c1 * (c1mag * c * s1 + c2mag * s12);
+      a13 = -rb1 * rb3 * s12;
+      a23 = r12c2 * (c2mag * c * s2 + c1mag * s12);
 
-      sx2  = a12*vb1x + a22*vb2x + a23*vb3x;
-      sy2  = a12*vb1y + a22*vb2y + a23*vb3y;
-      sz2  = a12*vb1z + a22*vb2z + a23*vb3z;
+      sx2 = a12 * vb1x + a22 * vb2x + a23 * vb3x;
+      sy2 = a12 * vb1y + a22 * vb2y + a23 * vb3y;
+      sz2 = a12 * vb1z + a22 * vb2z + a23 * vb3z;
 
-      f1[0] = a11*vb1x + a12*vb2x + a13*vb3x;
-      f1[1] = a11*vb1y + a12*vb2y + a13*vb3y;
-      f1[2] = a11*vb1z + a12*vb2z + a13*vb3z;
+      f1[0] = a11 * vb1x + a12 * vb2x + a13 * vb3x;
+      f1[1] = a11 * vb1y + a12 * vb2y + a13 * vb3y;
+      f1[2] = a11 * vb1z + a12 * vb2z + a13 * vb3z;
 
       f2[0] = -sx2 - f1[0];
       f2[1] = -sy2 - f1[1];
       f2[2] = -sz2 - f1[2];
 
-      f4[0] = a13*vb1x + a23*vb2x + a33*vb3x;
-      f4[1] = a13*vb1y + a23*vb2y + a33*vb3y;
-      f4[2] = a13*vb1z + a23*vb2z + a33*vb3z;
+      f4[0] = a13 * vb1x + a23 * vb2x + a33 * vb3x;
+      f4[1] = a13 * vb1y + a23 * vb2y + a33 * vb3y;
+      f4[2] = a13 * vb1z + a23 * vb2z + a33 * vb3z;
 
       f3[0] = sx2 - f4[0];
       f3[1] = sy2 - f4[1];
@@ -1118,9 +1117,9 @@ void ComputeStressMop::compute_dihedrals()
         df[1] = sgn * (f1[1] + f3[1]);
         df[2] = sgn * (f1[2] + f3[2]);
       }
-      local_contribution[0] += df[0]/area*nktv2p;
-      local_contribution[1] += df[1]/area*nktv2p;
-      local_contribution[2] += df[2]/area*nktv2p;
+      local_contribution[0] += df[0] / area * nktv2p;
+      local_contribution[1] += df[1] / area * nktv2p;
+      local_contribution[2] += df[2] / area * nktv2p;
     }
   }
 
@@ -1128,11 +1127,10 @@ void ComputeStressMop::compute_dihedrals()
   int m = 0;
   while (m < nvalues) {
     if ((which[m] == CONF) || (which[m] == TOTAL) || (which[m] == DIHEDRAL)) {
-        dihedral_local[m] = local_contribution[0];
-        dihedral_local[m+1] = local_contribution[1];
-        dihedral_local[m+2] = local_contribution[2];
+      dihedral_local[m] = local_contribution[0];
+      dihedral_local[m + 1] = local_contribution[1];
+      dihedral_local[m + 2] = local_contribution[2];
     }
     m += 3;
   }
-
 }
diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
index 9b2f451d8b..154cbbcfde 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
@@ -39,7 +39,7 @@
 
 using namespace LAMMPS_NS;
 
-static constexpr double SMALL =     0.001;
+static constexpr double SMALL = 0.001;
 
 enum { X, Y, Z };
 enum { TOTAL, CONF, KIN, PAIR, BOND, ANGLE, DIHEDRAL };
@@ -64,7 +64,7 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a
   } else if (strcmp(arg[3], "z") == 0) {
     dir = Z;
   } else
-    error->all(FLERR, "Illegal compute stress/mop/profile command");
+    error->all(FLERR, "Illegal compute stress/mop/profile plane direction {}", arg[3]);
 
   // bin parameters
 
@@ -118,13 +118,13 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a
         which[nvalues] = ANGLE;
         nvalues++;
       }
-    } else if (strcmp(arg[iarg],"dihedral") == 0) {
-      for (i=0; i<3; i++) {
+    } else if (strcmp(arg[iarg], "dihedral") == 0) {
+      for (i = 0; i < 3; i++) {
         which[nvalues] = DIHEDRAL;
         nvalues++;
       }
     } else
-      error->all(FLERR, "Illegal compute stress/mop/profile command");    //break;
+      error->all(FLERR, "Unknown compute stress/mop/profile keyword {}", arg[iarg]);
 
     iarg++;
   }
@@ -134,14 +134,14 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a
   // 3D only
 
   if (domain->dimension == 2 && dir == Z)
-    error->all(FLERR, "Compute stress/mop/profile incompatible with Z in 2d system");
+    error->all(FLERR, "Compute stress/mop/profile is incompatible with Z in 2d system");
 
   // orthogonal simulation box
 
   if (domain->triclinic != 0)
-    error->all(FLERR, "Compute stress/mop/profile incompatible with triclinic simulation box");
+    error->all(FLERR, "Compute stress/mop/profile is incompatible with triclinic simulation box");
 
-  // initialize some variables
+  // Initialize some variables
 
   nbins = 0;
   coord = coordp = nullptr;
@@ -192,12 +192,13 @@ ComputeStressMopProfile::~ComputeStressMopProfile()
 
 void ComputeStressMopProfile::init()
 {
-  // conversion constants
+  // Conversion constants
 
   nktv2p = force->nktv2p;
   ftm2v = force->ftm2v;
 
-  // plane area
+  // Plane area
+
   if (domain->dimension == 3) {
     area = 1;
     int i;
@@ -208,7 +209,7 @@ void ComputeStressMopProfile::init()
     area = (dir == X) ? domain->prd[1] : domain->prd[0];
   }
 
-  // timestep Value
+  // Timestep Value
 
   dt = update->dt;
 
@@ -217,13 +218,14 @@ void ComputeStressMopProfile::init()
   // Compute stress/mop/profile requires fixed simulation box
 
   if (domain->box_change_size || domain->box_change_shape || domain->deform_flag)
-    error->all(FLERR, "Compute stress/mop/profile requires a fixed simulation box");
+    error->all(FLERR, "Compute stress/mop/profile requires a fixed simulation box geometry");
 
   // This compute requires a pair style with pair_single method implemented
 
   if (!force->pair) error->all(FLERR, "No pair style is defined for compute stress/mop/profile");
   if (force->pair->single_enable == 0)
-    error->all(FLERR, "Pair style does not support compute stress/mop/profile");
+    error->all(FLERR, "Pair style {} does not support compute stress/mop/profile",
+               force->pair_style);
 
   // Errors
 
@@ -264,10 +266,11 @@ void ComputeStressMopProfile::init()
               "compute stress/mop/profile with dihedrals does not (yet) support MPI parallel runs");
       }
     }
-    if (force->improper)
+    if (force->improper) {
       if ((strcmp(force->improper_style, "zero") != 0) &&
           (strcmp(force->improper_style, "none") != 0))
-        error->all(FLERR, "compute stress/mop/profile does not account for improper potentials");
+        error->one(FLERR, "compute stress/mop/profile does not account for improper potentials");
+    }
     if (force->kspace)
       error->warning(FLERR, "compute stress/mop/profile does not account for kspace contributions");
   }
@@ -319,28 +322,26 @@ void ComputeStressMopProfile::compute_array()
     compute_angles();
   } else {
     for (int m = 0; m < nbins; m++) {
-      for (int i = 0; i < nvalues; i++) {
-        angle_local[m][i] = 0.0;
-      }
+      for (int i = 0; i < nvalues; i++) { angle_local[m][i] = 0.0; }
     }
   }
 
   // sum angle contribution over all procs
-  MPI_Allreduce(&angle_local[0][0],&angle_global[0][0],nbins*nvalues,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&angle_local[0][0], &angle_global[0][0], nbins * nvalues, MPI_DOUBLE, MPI_SUM,
+                world);
 
   if (dihedralflag) {
     //Compute dihedral contribution on separate procs
     compute_dihedrals();
   } else {
     for (int m = 0; m < nbins; m++) {
-      for (int i = 0; i < nvalues; i++) {
-        dihedral_local[m][i] = 0.0;
-      }
+      for (int i = 0; i < nvalues; i++) { dihedral_local[m][i] = 0.0; }
     }
   }
 
   // sum dihedral contribution over all procs
-  MPI_Allreduce(&dihedral_local[0][0],&dihedral_global[0][0],nbins*nvalues,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&dihedral_local[0][0], &dihedral_global[0][0], nbins * nvalues, MPI_DOUBLE, MPI_SUM,
+                world);
 
   for (int ibin = 0; ibin < nbins; ibin++) {
     array[ibin][0] = coord[ibin];
@@ -348,7 +349,8 @@ void ComputeStressMopProfile::compute_array()
     int mo = 1;
     int m = 0;
     while (m < nvalues) {
-      array[ibin][m + mo] = values_global[ibin][m] + bond_global[ibin][m] + angle_global[ibin][m] + dihedral_global[ibin][m];
+      array[ibin][m + mo] = values_global[ibin][m] + bond_global[ibin][m] + angle_global[ibin][m] +
+          dihedral_global[ibin][m];
       m++;
     }
   }
@@ -737,15 +739,12 @@ void ComputeStressMopProfile::compute_angles()
 
   // initialization
   for (int m = 0; m < nbins; m++) {
-    for (int i = 0; i < nvalues; i++) {
-      angle_local[m][i] = 0.0;
-    }
+    for (int i = 0; i < nvalues; i++) { angle_local[m][i] = 0.0; }
     local_contribution[m][0] = 0.0;
     local_contribution[m][1] = 0.0;
     local_contribution[m][2] = 0.0;
   }
 
-
   for (atom2 = 0; atom2 < nlocal; atom2++) {
     if (!(mask[atom2] & groupbit)) continue;
 
@@ -776,7 +775,7 @@ void ComputeStressMopProfile::compute_angles()
       if (atom3 < 0 || !(mask[atom3] & groupbit)) continue;
       if (atype <= 0) continue;
 
-      for (int ibin = 0; ibin<nbins; ibin++) {
+      for (int ibin = 0; ibin < nbins; ibin++) {
         double pos = coord[ibin];
 
         // minimum image of atom1 with respect to the plane of interest
@@ -811,59 +810,59 @@ void ComputeStressMopProfile::compute_angles()
         // check if any bond vector crosses the plane of interest
         double tau_right = (x_angle_right[dir] - pos) / (x_angle_right[dir] - x_angle_middle[dir]);
         double tau_left = (x_angle_middle[dir] - pos) / (x_angle_middle[dir] - x_angle_left[dir]);
-        bool right_cross = ((tau_right >=0) && (tau_right  <= 1));
-        bool left_cross = ((tau_left >=0) && (tau_left <= 1));
+        bool right_cross = ((tau_right >= 0) && (tau_right <= 1));
+        bool left_cross = ((tau_left >= 0) && (tau_left <= 1));
 
         // no bonds crossing the plane
         if (!right_cross && !left_cross) continue;
 
         // compute the cos(theta) of the angle
-        r1 = sqrt(dx_left[0]*dx_left[0] + dx_left[1]*dx_left[1] + dx_left[2]*dx_left[2]);
-        r2 = sqrt(dx_right[0]*dx_right[0] + dx_right[1]*dx_right[1] + dx_right[2]*dx_right[2]);
-        cos_theta = -(dx_right[0]*dx_left[0] + dx_right[1]*dx_left[1] + dx_right[2]*dx_left[2])/(r1*r2);
+        r1 = sqrt(dx_left[0] * dx_left[0] + dx_left[1] * dx_left[1] + dx_left[2] * dx_left[2]);
+        r2 =
+            sqrt(dx_right[0] * dx_right[0] + dx_right[1] * dx_right[1] + dx_right[2] * dx_right[2]);
+        cos_theta =
+            -(dx_right[0] * dx_left[0] + dx_right[1] * dx_left[1] + dx_right[2] * dx_left[2]) /
+            (r1 * r2);
 
-        if (cos_theta >  1.0) cos_theta = 1.0;
+        if (cos_theta > 1.0) cos_theta = 1.0;
         if (cos_theta < -1.0) cos_theta = -1.0;
 
         // The method returns derivative with regards to cos(theta)
         angle->born_matrix(atype, atom1, atom2, atom3, duang, du2ang);
         // only right bond crossing the plane
-        if (right_cross && !left_cross)
-        {
+        if (right_cross && !left_cross) {
           double sgn = copysign(1.0, x_angle_right[dir] - pos);
-          dcos_theta[0] = sgn*(dx_right[0]*cos_theta/r2 + dx_left[0]/r1)/r2;
-          dcos_theta[1] = sgn*(dx_right[1]*cos_theta/r2 + dx_left[1]/r1)/r2;
-          dcos_theta[2] = sgn*(dx_right[2]*cos_theta/r2 + dx_left[2]/r1)/r2;
+          dcos_theta[0] = sgn * (dx_right[0] * cos_theta / r2 + dx_left[0] / r1) / r2;
+          dcos_theta[1] = sgn * (dx_right[1] * cos_theta / r2 + dx_left[1] / r1) / r2;
+          dcos_theta[2] = sgn * (dx_right[2] * cos_theta / r2 + dx_left[2] / r1) / r2;
         }
 
         // only left bond crossing the plane
-        if (!right_cross && left_cross)
-        {
+        if (!right_cross && left_cross) {
           double sgn = copysign(1.0, x_angle_left[dir] - pos);
-          dcos_theta[0] = -sgn*(dx_left[0]*cos_theta/r1 + dx_right[0]/r2)/r1;
-          dcos_theta[1] = -sgn*(dx_left[1]*cos_theta/r1 + dx_right[1]/r2)/r1;
-          dcos_theta[2] = -sgn*(dx_left[2]*cos_theta/r1 + dx_right[2]/r2)/r1;
+          dcos_theta[0] = -sgn * (dx_left[0] * cos_theta / r1 + dx_right[0] / r2) / r1;
+          dcos_theta[1] = -sgn * (dx_left[1] * cos_theta / r1 + dx_right[1] / r2) / r1;
+          dcos_theta[2] = -sgn * (dx_left[2] * cos_theta / r1 + dx_right[2] / r2) / r1;
         }
 
         // both bonds crossing the plane
-        if (right_cross && left_cross)
-        {
+        if (right_cross && left_cross) {
           // due to right bond
           double sgn = copysign(1.0, x_angle_middle[dir] - pos);
-          dcos_theta[0] = -sgn*(dx_right[0]*cos_theta/r2 + dx_left[0]/r1)/r2;
-          dcos_theta[1] = -sgn*(dx_right[1]*cos_theta/r2 + dx_left[1]/r1)/r2;
-          dcos_theta[2] = -sgn*(dx_right[2]*cos_theta/r2 + dx_left[2]/r1)/r2;
+          dcos_theta[0] = -sgn * (dx_right[0] * cos_theta / r2 + dx_left[0] / r1) / r2;
+          dcos_theta[1] = -sgn * (dx_right[1] * cos_theta / r2 + dx_left[1] / r1) / r2;
+          dcos_theta[2] = -sgn * (dx_right[2] * cos_theta / r2 + dx_left[2] / r1) / r2;
 
           // due to left bond
-          dcos_theta[0] += sgn*(dx_left[0]*cos_theta/r1 + dx_right[0]/r2)/r1;
-          dcos_theta[1] += sgn*(dx_left[1]*cos_theta/r1 + dx_right[1]/r2)/r1;
-          dcos_theta[2] += sgn*(dx_left[2]*cos_theta/r1 + dx_right[2]/r2)/r1;
+          dcos_theta[0] += sgn * (dx_left[0] * cos_theta / r1 + dx_right[0] / r2) / r1;
+          dcos_theta[1] += sgn * (dx_left[1] * cos_theta / r1 + dx_right[1] / r2) / r1;
+          dcos_theta[2] += sgn * (dx_left[2] * cos_theta / r1 + dx_right[2] / r2) / r1;
         }
 
         // final contribution of the given angle term
-        local_contribution[ibin][0] += duang*dcos_theta[0]/area*nktv2p;
-        local_contribution[ibin][1] += duang*dcos_theta[1]/area*nktv2p;
-        local_contribution[ibin][2] += duang*dcos_theta[2]/area*nktv2p;
+        local_contribution[ibin][0] += duang * dcos_theta[0] / area * nktv2p;
+        local_contribution[ibin][1] += duang * dcos_theta[1] / area * nktv2p;
+        local_contribution[ibin][2] += duang * dcos_theta[2] / area * nktv2p;
       }
     }
   }
@@ -874,8 +873,8 @@ void ComputeStressMopProfile::compute_angles()
     if (which[m] == CONF || which[m] == TOTAL || which[m] == ANGLE) {
       for (int ibin = 0; ibin < nbins; ibin++) {
         angle_local[ibin][m] = local_contribution[ibin][0];
-        angle_local[ibin][m+1] = local_contribution[ibin][1];
-        angle_local[ibin][m+2] = local_contribution[ibin][2];
+        angle_local[ibin][m + 1] = local_contribution[ibin][1];
+        angle_local[ibin][m + 2] = local_contribution[ibin][2];
       }
     }
     m += 3;
@@ -928,9 +927,7 @@ void ComputeStressMopProfile::compute_dihedrals()
 
   // initialization
   for (int m = 0; m < nbins; m++) {
-    for (int i = 0; i < nvalues; i++) {
-      dihedral_local[m][i] = 0.0;
-    }
+    for (int i = 0; i < nvalues; i++) { dihedral_local[m][i] = 0.0; }
     local_contribution[m][0] = 0.0;
     local_contribution[m][1] = 0.0;
     local_contribution[m][2] = 0.0;
@@ -951,9 +948,9 @@ void ComputeStressMopProfile::compute_dihedrals()
     for (i = 0; i < nd; i++) {
       if (molecular == 1) {
         if (tag[atom2] != dihedral_atom2[atom2][i]) continue;
-          atom1 = atom->map(dihedral_atom1[atom2][i]);
-          atom3 = atom->map(dihedral_atom3[atom2][i]);
-          atom4 = atom->map(dihedral_atom4[atom2][i]);
+        atom1 = atom->map(dihedral_atom1[atom2][i]);
+        atom3 = atom->map(dihedral_atom3[atom2][i]);
+        atom4 = atom->map(dihedral_atom4[atom2][i]);
       } else {
         if (tag[atom2] != onemols[imol]->dihedral_atom2[atom2][i]) continue;
         tagprev = tag[atom2] - iatom - 1;
@@ -966,7 +963,7 @@ void ComputeStressMopProfile::compute_dihedrals()
       if (atom3 < 0 || !(mask[atom3] & groupbit)) continue;
       if (atom4 < 0 || !(mask[atom4] & groupbit)) continue;
 
-      for (int ibin = 0; ibin<nbins; ibin++) {
+      for (int ibin = 0; ibin < nbins; ibin++) {
         double pos = coord[ibin];
 
         // minimum image of atom1 with respect to the plane of interest
@@ -1008,9 +1005,9 @@ void ComputeStressMopProfile::compute_dihedrals()
         double tau_right = (x_atom_2[dir] - pos) / (x_atom_2[dir] - x_atom_1[dir]);
         double tau_middle = (x_atom_3[dir] - pos) / (x_atom_3[dir] - x_atom_2[dir]);
         double tau_left = (x_atom_4[dir] - pos) / (x_atom_4[dir] - x_atom_3[dir]);
-        bool right_cross = ((tau_right >=0) && (tau_right  <= 1));
+        bool right_cross = ((tau_right >= 0) && (tau_right <= 1));
         bool middle_cross = ((tau_middle >= 0) && (tau_middle <= 1));
-        bool left_cross = ((tau_left >=0) && (tau_left <= 1));
+        bool left_cross = ((tau_left >= 0) && (tau_left <= 1));
 
         // no bonds crossing the plane
         if (!right_cross && !middle_cross && !left_cross) continue;
@@ -1037,45 +1034,45 @@ void ComputeStressMopProfile::compute_dihedrals()
         vb3z = x_atom_4[2] - x_atom_3[2];
 
         // c0 calculation
-        sb1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z);
-        sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z);
-        sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z);
+        sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z);
+        sb2 = 1.0 / (vb2x * vb2x + vb2y * vb2y + vb2z * vb2z);
+        sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z);
 
         rb1 = sqrt(sb1);
         rb3 = sqrt(sb3);
 
-        c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3;
+        c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3;
         // 1st and 2nd angle
-        b1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z;
+        b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z;
         b1mag = sqrt(b1mag2);
-        b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z;
+        b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z;
         b2mag = sqrt(b2mag2);
-        b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z;
+        b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z;
         b3mag = sqrt(b3mag2);
 
-        ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z;
-        r12c1 = 1.0 / (b1mag*b2mag);
+        ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z;
+        r12c1 = 1.0 / (b1mag * b2mag);
         c1mag = ctmp * r12c1;
 
-        ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z;
-        r12c2 = 1.0 / (b2mag*b3mag);
+        ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z;
+        r12c2 = 1.0 / (b2mag * b3mag);
         c2mag = ctmp * r12c2;
 
         // cos and sin of 2 angles and final c
-        sin2 = MAX(1.0 - c1mag*c1mag,0.0);
+        sin2 = MAX(1.0 - c1mag * c1mag, 0.0);
         sc1 = sqrt(sin2);
         if (sc1 < SMALL) sc1 = SMALL;
-        sc1 = 1.0/sc1;
+        sc1 = 1.0 / sc1;
 
-        sin2 = MAX(1.0 - c2mag*c2mag,0.0);
+        sin2 = MAX(1.0 - c2mag * c2mag, 0.0);
         sc2 = sqrt(sin2);
         if (sc2 < SMALL) sc2 = SMALL;
-        sc2 = 1.0/sc2;
+        sc2 = 1.0 / sc2;
 
         s1 = sc1 * sc1;
         s2 = sc2 * sc2;
         s12 = sc1 * sc2;
-        c = (c0 + c1mag*c2mag) * s12;
+        c = (c0 + c1mag * c2mag) * s12;
 
         // error check
         if (c > 1.0) c = 1.0;
@@ -1085,36 +1082,35 @@ void ComputeStressMopProfile::compute_dihedrals()
         double a = dudih;
         c = c * a;
         s12 = s12 * a;
-        a11 = c*sb1*s1;
-        a22 = -sb2 * (2.0*c0*s12 - c*(s1+s2));
-        a33 = c*sb3*s2;
-        a12 = -r12c1 * (c1mag*c*s1 + c2mag*s12);
-        a13 = -rb1*rb3*s12;
-        a23 = r12c2 * (c2mag*c*s2 + c1mag*s12);
+        a11 = c * sb1 * s1;
+        a22 = -sb2 * (2.0 * c0 * s12 - c * (s1 + s2));
+        a33 = c * sb3 * s2;
+        a12 = -r12c1 * (c1mag * c * s1 + c2mag * s12);
+        a13 = -rb1 * rb3 * s12;
+        a23 = r12c2 * (c2mag * c * s2 + c1mag * s12);
 
-        sx2  = a12*vb1x + a22*vb2x + a23*vb3x;
-        sy2  = a12*vb1y + a22*vb2y + a23*vb3y;
-        sz2  = a12*vb1z + a22*vb2z + a23*vb3z;
+        sx2 = a12 * vb1x + a22 * vb2x + a23 * vb3x;
+        sy2 = a12 * vb1y + a22 * vb2y + a23 * vb3y;
+        sz2 = a12 * vb1z + a22 * vb2z + a23 * vb3z;
 
-        f1[0] = a11*vb1x + a12*vb2x + a13*vb3x;
-        f1[1] = a11*vb1y + a12*vb2y + a13*vb3y;
-        f1[2] = a11*vb1z + a12*vb2z + a13*vb3z;
+        f1[0] = a11 * vb1x + a12 * vb2x + a13 * vb3x;
+        f1[1] = a11 * vb1y + a12 * vb2y + a13 * vb3y;
+        f1[2] = a11 * vb1z + a12 * vb2z + a13 * vb3z;
 
         f2[0] = -sx2 - f1[0];
         f2[1] = -sy2 - f1[1];
         f2[2] = -sz2 - f1[2];
 
-        f4[0] = a13*vb1x + a23*vb2x + a33*vb3x;
-        f4[1] = a13*vb1y + a23*vb2y + a33*vb3y;
-        f4[2] = a13*vb1z + a23*vb2z + a33*vb3z;
+        f4[0] = a13 * vb1x + a23 * vb2x + a33 * vb3x;
+        f4[1] = a13 * vb1y + a23 * vb2y + a33 * vb3y;
+        f4[2] = a13 * vb1z + a23 * vb2z + a33 * vb3z;
 
         f3[0] = sx2 - f4[0];
         f3[1] = sy2 - f4[1];
         f3[2] = sz2 - f4[2];
 
         // only right bond crossing the plane
-        if (right_cross && !middle_cross && !left_cross)
-        {
+        if (right_cross && !middle_cross && !left_cross) {
           double sgn = copysign(1.0, x_atom_1[dir] - pos);
           df[0] = sgn * f1[0];
           df[1] = sgn * f1[1];
@@ -1122,8 +1118,7 @@ void ComputeStressMopProfile::compute_dihedrals()
         }
 
         // only middle bond crossing the plane
-        if (!right_cross && middle_cross && !left_cross)
-        {
+        if (!right_cross && middle_cross && !left_cross) {
           double sgn = copysign(1.0, x_atom_2[dir] - pos);
           df[0] = sgn * (f2[0] + f1[0]);
           df[1] = sgn * (f2[1] + f1[1]);
@@ -1131,8 +1126,7 @@ void ComputeStressMopProfile::compute_dihedrals()
         }
 
         // only left bond crossing the plane
-        if (!right_cross && !middle_cross && left_cross)
-        {
+        if (!right_cross && !middle_cross && left_cross) {
           double sgn = copysign(1.0, x_atom_4[dir] - pos);
           df[0] = sgn * f4[0];
           df[1] = sgn * f4[1];
@@ -1140,8 +1134,7 @@ void ComputeStressMopProfile::compute_dihedrals()
         }
 
         // only right & middle bonds crossing the plane
-        if (right_cross && middle_cross && !left_cross)
-        {
+        if (right_cross && middle_cross && !left_cross) {
           double sgn = copysign(1.0, x_atom_2[dir] - pos);
           df[0] = sgn * f2[0];
           df[1] = sgn * f2[1];
@@ -1149,8 +1142,7 @@ void ComputeStressMopProfile::compute_dihedrals()
         }
 
         // only right & left bonds crossing the plane
-        if (right_cross && !middle_cross && left_cross)
-        {
+        if (right_cross && !middle_cross && left_cross) {
           double sgn = copysign(1.0, x_atom_1[dir] - pos);
           df[0] = sgn * (f1[0] + f4[0]);
           df[1] = sgn * (f1[1] + f4[1]);
@@ -1158,8 +1150,7 @@ void ComputeStressMopProfile::compute_dihedrals()
         }
 
         // only middle & left bonds crossing the plane
-        if (!right_cross && middle_cross && left_cross)
-        {
+        if (!right_cross && middle_cross && left_cross) {
           double sgn = copysign(1.0, x_atom_3[dir] - pos);
           df[0] = sgn * f3[0];
           df[1] = sgn * f3[1];
@@ -1167,17 +1158,16 @@ void ComputeStressMopProfile::compute_dihedrals()
         }
 
         // all three bonds crossing the plane
-        if (right_cross && middle_cross && left_cross)
-        {
+        if (right_cross && middle_cross && left_cross) {
           double sgn = copysign(1.0, x_atom_1[dir] - pos);
           df[0] = sgn * (f1[0] + f3[0]);
           df[1] = sgn * (f1[1] + f3[1]);
           df[2] = sgn * (f1[2] + f3[2]);
         }
 
-        local_contribution[ibin][0] += df[0]/area*nktv2p;
-        local_contribution[ibin][1] += df[1]/area*nktv2p;
-        local_contribution[ibin][2] += df[2]/area*nktv2p;
+        local_contribution[ibin][0] += df[0] / area * nktv2p;
+        local_contribution[ibin][1] += df[1] / area * nktv2p;
+        local_contribution[ibin][2] += df[2] / area * nktv2p;
       }
     }
   }
@@ -1188,13 +1178,12 @@ void ComputeStressMopProfile::compute_dihedrals()
     if ((which[m] == CONF) || (which[m] == TOTAL) || (which[m] == DIHEDRAL)) {
       for (int ibin = 0; ibin < nbins; ibin++) {
         dihedral_local[ibin][m] = local_contribution[ibin][0];
-        dihedral_local[ibin][m+1] = local_contribution[ibin][1];
-        dihedral_local[ibin][m+2] = local_contribution[ibin][2];
+        dihedral_local[ibin][m + 1] = local_contribution[ibin][1];
+        dihedral_local[ibin][m + 2] = local_contribution[ibin][2];
       }
     }
     m += 3;
   }
-
 }
 
 /* ----------------------------------------------------------------------
@@ -1214,11 +1203,11 @@ void ComputeStressMopProfile::setup_bins()
   if ((origin > domain->boxhi[dir]) || (origin < domain->boxlo[dir]))
     error->all(FLERR, "Origin of bins for compute stress/mop/profile is out of bounds");
 
-  n = static_cast<int> ((origin - boxlo[dir]) * invdelta);
-  lo = origin - n*delta;
+  n = static_cast<int>((origin - boxlo[dir]) * invdelta);
+  lo = origin - n * delta;
 
-  n = static_cast<int> ((boxhi[dir] - origin) * invdelta);
-  hi = origin + n*delta;
+  n = static_cast<int>((boxhi[dir] - origin) * invdelta);
+  hi = origin + n * delta;
 
   offset = lo;
   nbins = static_cast<int>((hi - lo) * invdelta + 1.5);
@@ -1232,8 +1221,8 @@ void ComputeStressMopProfile::setup_bins()
   memory->create(bond_global, nbins, nvalues, "stress/mop/profile:bond_global");
   memory->create(angle_local, nbins, nvalues, "stress/mop/profile:angle_local");
   memory->create(angle_global, nbins, nvalues, "stress/mop/profile:angle_global");
-  memory->create(dihedral_local,nbins,nvalues,"stress/mop/profile:dihedral_local");
-  memory->create(dihedral_global,nbins,nvalues,"stress/mop/profile:dihedral_global");
+  memory->create(dihedral_local, nbins, nvalues, "stress/mop/profile:dihedral_local");
+  memory->create(dihedral_global, nbins, nvalues, "stress/mop/profile:dihedral_global");
   memory->create(local_contribution, nbins, 3, "stress/mop/profile:local_contribution");
 
   // set bin coordinates

From b810053d0211b0099fb4353f695f95e39487251e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 23 Oct 2024 12:35:50 -0400
Subject: [PATCH 328/336] document restrictions for bonded interactions

---
 doc/src/compute_stress_mop.rst | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/doc/src/compute_stress_mop.rst b/doc/src/compute_stress_mop.rst
index b4779b8bf3..31c81b5df7 100644
--- a/doc/src/compute_stress_mop.rst
+++ b/doc/src/compute_stress_mop.rst
@@ -129,6 +129,9 @@ package <Build_package>` doc page on for more info.
 The method is implemented for orthogonal simulation boxes whose
 size does not change in time, and axis-aligned planes.
 
+Contributions from bonds, angles, and dihedrals are not compatible
+with MPI parallel runs.
+
 The method only works with two-body pair interactions, because it
 requires the class method ``Pair::single()`` to be implemented, which is
 not possible for manybody potentials.  In particular, compute

From 3bac6d7cde3695d593f91cd8c4ac05067816ef60 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Wed, 23 Oct 2024 11:56:07 -0600
Subject: [PATCH 329/336] Adding bpm pair write data method, blocking
 unreadable vol atom property in bond

---
 src/BPM/bond_bpm_spring.cpp |  2 +-
 src/BPM/pair_bpm_spring.cpp | 33 +++++++++++++++++++++++++++++++++
 src/BPM/pair_bpm_spring.h   |  2 ++
 3 files changed, 36 insertions(+), 1 deletion(-)

diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp
index f4bb7c4341..62fd7e08f4 100644
--- a/src/BPM/bond_bpm_spring.cpp
+++ b/src/BPM/bond_bpm_spring.cpp
@@ -450,7 +450,7 @@ void BondBPMSpring::init_style()
 
   if (volume_flag && !id_fix_prop_bond) {
     id_fix_prop_bond = utils::strdup("BOND_BPM_SPRING_FIX_PROP_ATOM");
-    modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes", id_fix_prop_bond));
+    modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes writedata no", id_fix_prop_bond));
 
     int tmp1, tmp2;
     index_vol = atom->find_custom("vol", tmp1, tmp2);
diff --git a/src/BPM/pair_bpm_spring.cpp b/src/BPM/pair_bpm_spring.cpp
index 3cc083204e..bf58b9e515 100644
--- a/src/BPM/pair_bpm_spring.cpp
+++ b/src/BPM/pair_bpm_spring.cpp
@@ -29,6 +29,7 @@ using namespace LAMMPS_NS;
 
 PairBPMSpring::PairBPMSpring(LAMMPS *_lmp) : Pair(_lmp), k(nullptr), ka(nullptr), cut(nullptr), gamma(nullptr)
 {
+  writedata = 1;
   anharmonic_flag = 0;
 }
 
@@ -327,6 +328,38 @@ void PairBPMSpring::read_restart_settings(FILE *fp)
   MPI_Bcast(&anharmonic_flag, 1, MPI_INT, 0, world);
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairBPMSpring::write_data(FILE *fp)
+{
+  if (anharmonic_flag) {
+    for (int i = 1; i <= atom->ntypes; i++)
+      fprintf(fp, "%d %g %g %g %g\n", i, k[i][i], cut[i][i], gamma[i][i], ka[i][i]);
+  } else {
+    for (int i = 1; i <= atom->ntypes; i++)
+      fprintf(fp, "%d %g %g %g\n", i, k[i][i], cut[i][i], gamma[i][i]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairBPMSpring::write_data_all(FILE *fp)
+{
+  if (anharmonic_flag) {
+    for (int i = 1; i <= atom->ntypes; i++)
+      for (int j = i; j <= atom->ntypes; j++)
+        fprintf(fp, "%d %d %g %g %g %g\n", i, j, k[i][j], cut[i][j], gamma[i][j], ka[i][j]);
+  } else {
+    for (int i = 1; i <= atom->ntypes; i++)
+      for (int j = i; j <= atom->ntypes; j++)
+        fprintf(fp, "%d %d %g %g %g\n", i, j, k[i][j], cut[i][j], gamma[i][j]);
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double PairBPMSpring::single(int i, int j, int itype, int jtype, double rsq, double /*factor_coul*/,
diff --git a/src/BPM/pair_bpm_spring.h b/src/BPM/pair_bpm_spring.h
index 60f381fc86..515317e045 100644
--- a/src/BPM/pair_bpm_spring.h
+++ b/src/BPM/pair_bpm_spring.h
@@ -37,6 +37,8 @@ class PairBPMSpring : public Pair {
   void read_restart(FILE *) override;
   void write_restart_settings(FILE *) override;
   void read_restart_settings(FILE *) override;
+  void write_data(FILE *) override;
+  void write_data_all(FILE *) override;
   double single(int, int, int, int, double, double, double, double &) override;
 
  protected:

From f207a571f33d6f340772435e0b5146d56cd46cb0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 23 Oct 2024 21:00:33 -0400
Subject: [PATCH 330/336] allow fix DUMMY to be added without a box

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

diff --git a/src/modify.cpp b/src/modify.cpp
index 1a9c056027..a7d0000bc0 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -827,7 +827,7 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
   const char *exceptions[] =
     {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
      "deprecated", "STORE/KIM", "amoeba/pitorsion", "amoeba/bitorsion",
-     nullptr};
+     "DUMMY", nullptr};
   // clang-format on
 
   if (domain->box_exist == 0) {

From b682f52d111b4f5fbcf504620302e0d4b9d10ddd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 23 Oct 2024 21:07:39 -0400
Subject: [PATCH 331/336] fix typos

---
 doc/src/Howto_bioFF.rst        | 8 ++++----
 src/compute_angle_local.cpp    | 2 +-
 src/compute_bond_local.cpp     | 2 +-
 src/compute_dihedral_local.cpp | 2 +-
 4 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst
index d35913eb0d..92dd45b9b6 100644
--- a/doc/src/Howto_bioFF.rst
+++ b/doc/src/Howto_bioFF.rst
@@ -248,11 +248,11 @@ exist for united atom representations (OPLS-UA) and for all-atom
 representations (OPLS-AA).
 
 This force field is based on atom types mapped to specific functional
-groups in organic and biological molecules. Each atom includes an
+groups in organic and biological molecules.  Each atom includes a
 static, partial atomic charge reflecting the oxidation state of the
-element derived from its bonded neighbors :ref:`(Jorgensen) <howto-jorgensen>`
-and computed based on increments determined by the atom type of the
-atoms bond to it.
+element derived from its bonded neighbors :ref:`(Jorgensen)
+<howto-jorgensen>` and computed based on increments determined by the
+atom type of the atoms bond to it.
 
 The interaction styles listed below compute force field formulas that
 are fully or in part consistent with the OPLS style force fields.  See
diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp
index 569c30772e..b4a9334416 100644
--- a/src/compute_angle_local.cpp
+++ b/src/compute_angle_local.cpp
@@ -101,7 +101,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
     if (!setflag) error->all(FLERR, "Compute angle/local variable requires a set variable");
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
-      if (vvar[i] < 0) error->all(FLERR, "Variable name for copute angle/local does not exist");
+      if (vvar[i] < 0) error->all(FLERR, "Variable name for compute angle/local does not exist");
       if (!input->variable->equalstyle(vvar[i]))
         error->all(FLERR, "Variable for compute angle/local is invalid style");
     }
diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index bd59d76b9c..e9632d254f 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -147,7 +147,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
       if (vvar[i] < 0)
-        error->all(FLERR, "Variable name {} for copute bond/local does not exist", vstr[i]);
+        error->all(FLERR, "Variable name {} for compute bond/local does not exist", vstr[i]);
       if (!input->variable->equalstyle(vvar[i]))
         error->all(FLERR, "Variable {} for compute bond/local is invalid style", vstr[i]);
     }
diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp
index 11e970b8de..bd1e389e85 100644
--- a/src/compute_dihedral_local.cpp
+++ b/src/compute_dihedral_local.cpp
@@ -95,7 +95,7 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
     if (!setflag) error->all(FLERR, "Compute dihedral/local variable requires a set variable");
     for (int i = 0; i < nvar; i++) {
       vvar[i] = input->variable->find(vstr[i]);
-      if (vvar[i] < 0) error->all(FLERR, "Variable name for copute dihedral/local does not exist");
+      if (vvar[i] < 0) error->all(FLERR, "Variable name for compute dihedral/local does not exist");
       if (!input->variable->equalstyle(vvar[i]))
         error->all(FLERR, "Variable for compute dihedral/local is invalid style");
     }

From fdd2fc4f5db86afe98c0abb75a707af2d4ad70c8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 23 Oct 2024 21:08:07 -0400
Subject: [PATCH 332/336] move error check to Compute::init() so they cannot be
 bypassed by input commands

---
 src/EXTRA-COMPUTE/compute_stress_mop.cpp      | 22 ++++++++---------
 .../compute_stress_mop_profile.cpp            | 24 +++++++++----------
 2 files changed, 23 insertions(+), 23 deletions(-)

diff --git a/src/EXTRA-COMPUTE/compute_stress_mop.cpp b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
index 2b46f80a7a..7c66c1fe50 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop.cpp
@@ -144,17 +144,6 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(
     iarg++;
   }
 
-  // Error checks:
-
-  // 2D and pressure calculation in the Z coordinate
-  if (domain->dimension == 2 && dir == Z)
-    error->all(FLERR, "Compute stress/mop is incompatible with Z in 2d system");
-
-  // orthogonal simulation box
-
-  if (domain->triclinic != 0)
-    error->all(FLERR, "Compute stress/mop is incompatible with triclinic simulation box");
-
   // Initialize some variables
 
   values_local = values_global = vector = nullptr;
@@ -203,6 +192,17 @@ ComputeStressMop::~ComputeStressMop()
 
 void ComputeStressMop::init()
 {
+  // Error checks:
+
+  // 2D and pressure calculation in the Z coordinate
+  if (domain->dimension == 2 && dir == Z)
+    error->all(FLERR, "Compute stress/mop is incompatible with Z in 2d system");
+
+  // orthogonal simulation box
+
+  if (domain->triclinic != 0)
+    error->all(FLERR, "Compute stress/mop is incompatible with triclinic simulation box");
+
   // Conversion constants
 
   nktv2p = force->nktv2p;
diff --git a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
index 154cbbcfde..c8087b60a9 100644
--- a/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp
@@ -129,18 +129,6 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a
     iarg++;
   }
 
-  // check domain related errors
-
-  // 3D only
-
-  if (domain->dimension == 2 && dir == Z)
-    error->all(FLERR, "Compute stress/mop/profile is incompatible with Z in 2d system");
-
-  // orthogonal simulation box
-
-  if (domain->triclinic != 0)
-    error->all(FLERR, "Compute stress/mop/profile is incompatible with triclinic simulation box");
-
   // Initialize some variables
 
   nbins = 0;
@@ -192,6 +180,18 @@ ComputeStressMopProfile::~ComputeStressMopProfile()
 
 void ComputeStressMopProfile::init()
 {
+  // check domain related errors
+
+  // 3D only
+
+  if (domain->dimension == 2 && dir == Z)
+    error->all(FLERR, "Compute stress/mop/profile is incompatible with Z in 2d system");
+
+  // check for orthogonal simulation box
+
+  if (domain->triclinic != 0)
+    error->all(FLERR, "Compute stress/mop/profile is incompatible with triclinic simulation box");
+
   // Conversion constants
 
   nktv2p = force->nktv2p;

From 73c049459b4dc6dd6f46d92f5d60693cf5983c2c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 23 Oct 2024 21:10:34 -0400
Subject: [PATCH 333/336] spelling

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

diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst
index 1a833f69b1..fd4a2f7245 100644
--- a/doc/src/fix_atom_swap.rst
+++ b/doc/src/fix_atom_swap.rst
@@ -181,8 +181,8 @@ built with that package.  See the :doc:`Build package <Build_package>`
 doc page for more info.
 
 When this fix is used with a :doc:`hybrid pair style <pair_hybrid>`
-system, only swaps between atom types of the same substyle (or
-combination of substyles) are permitted.
+system, only swaps between atom types of the same sub-style (or
+combination of sub-styles) are permitted.
 
 This fix cannot be used with systems that do not have per-type masses
 (e.g. atom style sphere) since the implemented algorithm pre-computes

From 25eaf38cee331e379dfc4d125f1468b631d17c1f Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndtrung@uchicago.edu>
Date: Thu, 24 Oct 2024 10:18:59 -0500
Subject: [PATCH 334/336] use the kokkos-openmp preset for brevity

---
 .github/workflows/kokkos-regression.yaml | 6 +-----
 1 file changed, 1 insertion(+), 5 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index f9215df6c6..e38c0eb742 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -56,14 +56,11 @@ jobs:
         cmake -S cmake -B build \
               -C cmake/presets/gcc.cmake \
               -C cmake/presets/basic.cmake \
+              -D cmake/presets/kokkos-openmp.cmake \
               -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
               -D CMAKE_C_COMPILER_LAUNCHER=ccache \
               -D BUILD_SHARED_LIBS=off \
               -D DOWNLOAD_POTENTIALS=off \
-              -D PKG_KOKKOS=on \
-              -D Kokkos_ARCH_ARMAVX=on \
-              -D Kokkos_ENABLE_OPENMP=on \
-              -D Kokkos_ENABLE_CUDA=off  \
               -D PKG_AMOEBA=on \
               -D PKG_ASPHERE=on \
               -D PKG_BROWNIAN=on \
@@ -87,7 +84,6 @@ jobs:
               -D PKG_REPLICA=on \
               -D PKG_SRD=on \
               -D PKG_VORONOI=on \
-              -D BUILD_OMP=yes \
               -G Ninja
         cmake --build build
         ccache -s

From f09a9c1c2afc69d0ec701d28a94ae52b5f7d5f4a Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndtrung@uchicago.edu>
Date: Thu, 24 Oct 2024 10:26:18 -0500
Subject: [PATCH 335/336] fix typo in cmake command

---
 .github/workflows/kokkos-regression.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index e38c0eb742..0756b080b0 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -56,7 +56,7 @@ jobs:
         cmake -S cmake -B build \
               -C cmake/presets/gcc.cmake \
               -C cmake/presets/basic.cmake \
-              -D cmake/presets/kokkos-openmp.cmake \
+              -C cmake/presets/kokkos-openmp.cmake \
               -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
               -D CMAKE_C_COMPILER_LAUNCHER=ccache \
               -D BUILD_SHARED_LIBS=off \

From ef1148dfa03ded132b5f8ee1f0c631ee3fe25722 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 27 Oct 2024 21:31:21 -0400
Subject: [PATCH 336/336] remove write_data support from BPM bond styles again
 and consolidate names

---
 src/BPM/bond_bpm.cpp            | 154 ++++++++++++++++++--------------
 src/BPM/bond_bpm.h              |   8 +-
 src/BPM/bond_bpm_rotational.cpp |   2 +
 src/BPM/bond_bpm_spring.cpp     |  87 +++++++-----------
 src/BPM/bond_bpm_spring.h       |   3 +-
 src/modify.cpp                  |   8 +-
 6 files changed, 128 insertions(+), 134 deletions(-)

diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index fb16d14465..3ed4224a94 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -33,31 +33,32 @@
 using namespace LAMMPS_NS;
 
 static const char cite_bpm[] =
-  "BPM bond style: doi:10.1039/D3SM01373A\n\n"
-  "@Article{Clemmer2024,\n"
-  " author =  {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.},\n"
-  " title =   {A soft departure from jamming: the compaction of deformable\n"
-  "            granular matter under high pressures},\n"
-  " journal = {Soft Matter},\n"
-  " year =    2024,\n"
-  " volume =  20,\n"
-  " number =  8,\n"
-  " pages =   {1702--1718}\n"
-  "}\n\n";
+    "BPM bond style: doi:10.1039/D3SM01373A\n\n"
+    "@Article{Clemmer2024,\n"
+    " author =  {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.},\n"
+    " title =   {A soft departure from jamming: the compaction of deformable\n"
+    "            granular matter under high pressures},\n"
+    " journal = {Soft Matter},\n"
+    " year =    2024,\n"
+    " volume =  20,\n"
+    " number =  8,\n"
+    " pages =   {1702--1718}\n"
+    "}\n\n";
 
 /* ---------------------------------------------------------------------- */
 
 BondBPM::BondBPM(LAMMPS *_lmp) :
-    Bond(_lmp), id_fix_dummy(nullptr), id_fix_dummy2(nullptr), id_fix_update(nullptr),
-    id_fix_bond_history(nullptr), id_fix_store_local(nullptr), id_fix_prop_atom(nullptr),
-    fix_store_local(nullptr), fix_bond_history(nullptr), fix_update_special_bonds(nullptr),
-    pack_choice(nullptr), output_data(nullptr)
+    Bond(_lmp), id_fix_dummy_special(nullptr), id_fix_dummy_history(nullptr),
+    id_fix_update_special_bonds(nullptr), id_fix_bond_history(nullptr), id_fix_store_local(nullptr),
+    id_fix_property_atom(nullptr), fix_store_local(nullptr), fix_bond_history(nullptr),
+    fix_update_special_bonds(nullptr), pack_choice(nullptr), output_data(nullptr)
 {
   overlay_flag = 0;
   ignore_special_flag = 0;
-  prop_atom_flag = 0;
+  property_atom_flag = 0;
   break_flag = 1;
   nvalues = 0;
+  writedata = 0;
 
   nhistory = 0;
   update_flag = 0;
@@ -69,13 +70,12 @@ BondBPM::BondBPM(LAMMPS *_lmp) :
   // this is so final order of Modify:fix will conform to input script
   // BondHistory technically only needs this if updateflag = 1
 
-  id_fix_dummy = utils::strdup(fmt::format("BPM_DUMMY_{}", instance_total));
-  modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy));
+  id_fix_dummy_special = utils::strdup(fmt::format("BPM_DUMMY_SPECIAL_{}", instance_total));
+  modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy_special));
 
-  id_fix_dummy2 = utils::strdup(fmt::format("BPM_DUMMY2_{}", instance_total));
-  modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy2));
+  id_fix_dummy_history = utils::strdup(fmt::format("BPM_DUMMY_HISTORY_{}", instance_total));
+  modify->add_fix(fmt::format("{} all DUMMY ", id_fix_dummy_history));
 
-  id_fix_bond_history = utils::strdup("HISTORY_BPM_SPRING");
   if (lmp->citeme) lmp->citeme->add(cite_bpm);
 }
 
@@ -85,19 +85,17 @@ BondBPM::~BondBPM()
 {
   delete[] pack_choice;
 
-  if (id_fix_dummy) modify->delete_fix(id_fix_dummy);
-  if (id_fix_dummy2) modify->delete_fix(id_fix_dummy2);
-  if (id_fix_update) modify->delete_fix(id_fix_update);
+  if (id_fix_dummy_special) modify->delete_fix(id_fix_dummy_special);
+  if (id_fix_dummy_history) modify->delete_fix(id_fix_dummy_history);
+  if (id_fix_update_special_bonds) modify->delete_fix(id_fix_update_special_bonds);
   if (fix_bond_history) modify->delete_fix(id_fix_bond_history);
   if (id_fix_store_local) modify->delete_fix(id_fix_store_local);
-  if (id_fix_prop_atom) modify->delete_fix(id_fix_prop_atom);
+  if (id_fix_property_atom) modify->delete_fix(id_fix_property_atom);
 
-  delete[] id_fix_dummy;
-  delete[] id_fix_dummy2;
-  delete[] id_fix_update;
+  delete[] id_fix_update_special_bonds;
   delete[] id_fix_bond_history;
   delete[] id_fix_store_local;
-  delete[] id_fix_prop_atom;
+  delete[] id_fix_property_atom;
 
   memory->destroy(output_data);
 }
@@ -117,19 +115,22 @@ void BondBPM::init_style()
 
   if (!ignore_special_flag) {
     if (overlay_flag) {
-      if (force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 ||
-          force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0)
+      if (force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 ||
+          force->special_lj[3] != 1.0 || force->special_coul[1] != 1.0 ||
+          force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0)
         error->all(FLERR,
-                   "With overlay/pair yes, BPM bond styles require a value of 1.0 for all special_bonds weights");
-      if (id_fix_update) {
-        modify->delete_fix(id_fix_update);
-        delete[] id_fix_update;
-        id_fix_update = nullptr;
+                   "With overlay/pair yes, BPM bond styles require a value of 1.0 for all "
+                   "special_bonds weights");
+      if (id_fix_update_special_bonds) {
+        modify->delete_fix(id_fix_update_special_bonds);
+        delete[] id_fix_update_special_bonds;
+        id_fix_update_special_bonds = nullptr;
       }
     } else {
       // Require atoms know about all of their bonds and if they break
       if (force->newton_bond && break_flag)
-        error->all(FLERR, "With overlay/pair no, or break yes, BPM bond styles require Newton bond off");
+        error->all(FLERR,
+                   "With overlay/pair no, or break yes, BPM bond styles require Newton bond off");
 
       // special lj must be 0 1 1 to censor pair forces between bonded particles
       if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0)
@@ -137,23 +138,27 @@ void BondBPM::init_style()
                    "With overlay/pair no, BPM bond styles require special LJ weights = 0,1,1");
       // if bonds can break, special coulomb must be 1 1 1 to ensure all pairs are included in the
       //    neighbor list and 1-3 and 1-4 special bond lists are skipped
-      if (break_flag && (force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 ||
-          force->special_coul[3] != 1.0))
+      if (break_flag &&
+          (force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 ||
+           force->special_coul[3] != 1.0))
         error->all(FLERR,
-                   "With overlay/pair no, and break yes, BPM bond styles requires special Coulomb weights = 1,1,1");
+                   "With overlay/pair no, and break yes, BPM bond styles requires special Coulomb "
+                   "weights = 1,1,1");
 
-      if (id_fix_dummy && break_flag) {
-        id_fix_update = utils::strdup("BPM_UPDATE_SPECIAL_BONDS");
-        fix_update_special_bonds = dynamic_cast<FixUpdateSpecialBonds *>(modify->replace_fix(
-            id_fix_dummy, fmt::format("{} all UPDATE_SPECIAL_BONDS", id_fix_update), 1));
-        delete[] id_fix_dummy;
-        id_fix_dummy = nullptr;
+      if (id_fix_dummy_special && break_flag) {
+        id_fix_update_special_bonds = utils::strdup("BPM_UPDATE_SPECIAL_BONDS");
+        auto newfix = modify->replace_fix(
+            id_fix_dummy_special,
+            fmt::format("{} all UPDATE_SPECIAL_BONDS", id_fix_update_special_bonds), 1);
+        fix_update_special_bonds = dynamic_cast<FixUpdateSpecialBonds *>(newfix);
+        delete[] id_fix_dummy_special;
+        id_fix_dummy_special = nullptr;
       }
     }
 
     // special 1-3 and 1-4 weights must be 1 to prevent building 1-3 and 1-4 special bond lists
-    if (force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 || force->special_coul[2] != 1.0 ||
-        force->special_coul[3] != 1.0)
+    if (force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 ||
+        force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0)
       error->all(FLERR, "Bond style bpm requires 1-3 and 1-4 special weights of 1.0");
   }
 
@@ -171,6 +176,17 @@ void BondBPM::init_style()
   hybrid_flag = 0;
   for (int i = 1; i <= atom->nbondtypes; i++)
     if (!setflag[i]) hybrid_flag = 1;
+
+  // Set up necessary history fix
+  if (!fix_bond_history) {
+    auto newfix = modify->replace_fix(
+        id_fix_dummy_history,
+        fmt::format("{} all BOND_HISTORY {} {}", id_fix_bond_history, update_flag, nhistory), 1);
+    fix_bond_history = dynamic_cast<FixBondHistory *>(newfix);
+    delete[] id_fix_dummy_history;
+    id_fix_dummy_history = nullptr;
+  }
+
   fix_bond_history->setflag = setflag;
 }
 
@@ -209,20 +225,21 @@ void BondBPM::settings(int narg, char **arg)
           pack_choice[nvalues++] = &BondBPM::pack_z;
         } else if (strcmp(arg[iarg], "x/ref") == 0) {
           pack_choice[nvalues++] = &BondBPM::pack_x_ref;
-          prop_atom_flag = 1;
+          property_atom_flag = 1;
         } else if (strcmp(arg[iarg], "y/ref") == 0) {
           pack_choice[nvalues++] = &BondBPM::pack_y_ref;
-          prop_atom_flag = 1;
+          property_atom_flag = 1;
         } else if (strcmp(arg[iarg], "z/ref") == 0) {
           pack_choice[nvalues++] = &BondBPM::pack_z_ref;
-          prop_atom_flag = 1;
+          property_atom_flag = 1;
         } else {
           break;
         }
         iarg++;
       }
     } else if (strcmp(arg[iarg], "overlay/pair") == 0) {
-      if (iarg + 1 > narg) error->all(FLERR, "Illegal bond bpm command, missing option for overlay/pair");
+      if (iarg + 1 > narg)
+        error->all(FLERR, "Illegal bond bpm command, missing option for overlay/pair");
       overlay_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "break") == 0) {
@@ -250,17 +267,17 @@ void BondBPM::settings(int narg, char **arg)
     // Use property/atom to save reference positions as it can transfer to ghost atoms
     // This won't work for instances where bonds are added (e.g. fix pour) but in those cases
     // a reference state isn't well defined
-    if (prop_atom_flag == 1) {
+    if (property_atom_flag == 1) {
 
-      id_fix_prop_atom = utils::strdup("BPM_property_atom");
+      id_fix_property_atom = utils::strdup("BPM_property_atom");
       char *x_ref_id = utils::strdup("BPM_X_REF");
       char *y_ref_id = utils::strdup("BPM_Y_REF");
       char *z_ref_id = utils::strdup("BPM_Z_REF");
 
-      ifix = modify->get_fix_by_id(id_fix_prop_atom);
+      ifix = modify->get_fix_by_id(id_fix_property_atom);
       if (!ifix)
         ifix = modify->add_fix(fmt::format("{} all property/atom d_{} d_{} d_{} ghost yes",
-                                           id_fix_prop_atom, x_ref_id, y_ref_id, z_ref_id));
+                                           id_fix_property_atom, x_ref_id, y_ref_id, z_ref_id));
 
       int type_flag;
       int col_flag;
@@ -289,12 +306,14 @@ void BondBPM::settings(int narg, char **arg)
     }
   }
 
-  // Set up necessary history fix when required
-  if ((nhistory > 0) && !fix_bond_history) {
-    fix_bond_history = dynamic_cast<FixBondHistory *>(modify->replace_fix(
-        id_fix_dummy2, fmt::format("{} all BOND_HISTORY {} {}", id_fix_bond_history, update_flag, nhistory), 1));
-    delete[] id_fix_dummy2;
-    id_fix_dummy2 = nullptr;
+  // Set up necessary history fix
+  if (!fix_bond_history) {
+    auto newfix = modify->replace_fix(
+        id_fix_dummy_history,
+        fmt::format("{} all BOND_HISTORY {} {}", id_fix_bond_history, update_flag, nhistory), 1);
+    fix_bond_history = dynamic_cast<FixBondHistory *>(newfix);
+    delete[] id_fix_dummy_history;
+    id_fix_dummy_history = nullptr;
   }
 }
 
@@ -377,8 +396,7 @@ void BondBPM::read_restart(FILE *fp)
 
 void BondBPM::process_broken(int i, int j)
 {
-  if (!break_flag)
-    error->one(FLERR, "BPM bond broke with break no option");
+  if (!break_flag) error->one(FLERR, "BPM bond broke with break no option");
 
   int nlocal = atom->nlocal;
   if (fix_store_local) {
@@ -416,8 +434,8 @@ void BondBPM::process_broken(int i, int j)
         n = num_bond[i];
         bond_type[i][m] = bond_type[i][n - 1];
         bond_atom[i][m] = bond_atom[i][n - 1];
-        for (auto &ihistory: histories) {
-          auto fix_bond_history2 = dynamic_cast<FixBondHistory *>  (ihistory);
+        for (auto &ihistory : histories) {
+          auto fix_bond_history2 = dynamic_cast<FixBondHistory *>(ihistory);
           fix_bond_history2->shift_history(i, m, n - 1);
           fix_bond_history2->delete_history(i, n - 1);
         }
@@ -433,8 +451,8 @@ void BondBPM::process_broken(int i, int j)
         n = num_bond[j];
         bond_type[j][m] = bond_type[j][n - 1];
         bond_atom[j][m] = bond_atom[j][n - 1];
-        for (auto &ihistory: histories) {
-          auto fix_bond_history2 = dynamic_cast<FixBondHistory *>  (ihistory);
+        for (auto &ihistory : histories) {
+          auto fix_bond_history2 = dynamic_cast<FixBondHistory *>(ihistory);
           fix_bond_history2->shift_history(j, m, n - 1);
           fix_bond_history2->delete_history(j, n - 1);
         }
diff --git a/src/BPM/bond_bpm.h b/src/BPM/bond_bpm.h
index 28e4e7187e..42c44d61ce 100644
--- a/src/BPM/bond_bpm.h
+++ b/src/BPM/bond_bpm.h
@@ -42,9 +42,9 @@ class BondBPM : public Bond {
 
   std::vector<int> leftover_iarg;
 
-  char *id_fix_dummy, *id_fix_dummy2;
-  char *id_fix_update, *id_fix_bond_history;
-  char *id_fix_store_local, *id_fix_prop_atom;
+  char *id_fix_dummy_special, *id_fix_dummy_history;
+  char *id_fix_update_special_bonds, *id_fix_bond_history;
+  char *id_fix_store_local, *id_fix_property_atom;
   class FixStoreLocal *fix_store_local;
   class FixBondHistory *fix_bond_history;
   class FixUpdateSpecialBonds *fix_update_special_bonds;
@@ -54,7 +54,7 @@ class BondBPM : public Bond {
   FnPtrPack *pack_choice;    // ptrs to pack functions
   double *output_data;
 
-  int prop_atom_flag, nvalues, overlay_flag, break_flag, ignore_special_flag;
+  int property_atom_flag, nvalues, overlay_flag, break_flag, ignore_special_flag;
   int index_x_ref, index_y_ref, index_z_ref;
 
   int n_histories;
diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp
index 078618a555..2d5cb0652b 100644
--- a/src/BPM/bond_bpm_rotational.cpp
+++ b/src/BPM/bond_bpm_rotational.cpp
@@ -51,8 +51,10 @@ BondBPMRotational::BondBPMRotational(LAMMPS *_lmp) :
   partial_flag = 1;
   smooth_flag = 1;
   normalize_flag = 0;
+  writedata = 0;
 
   nhistory = 4;
+  id_fix_bond_history = utils::strdup("HISTORY_BPM_ROTATIONAL");
 
   single_extra = 7;
   svector = new double[7];
diff --git a/src/BPM/bond_bpm_spring.cpp b/src/BPM/bond_bpm_spring.cpp
index 62fd7e08f4..37437d5b60 100644
--- a/src/BPM/bond_bpm_spring.cpp
+++ b/src/BPM/bond_bpm_spring.cpp
@@ -34,15 +34,16 @@ using namespace LAMMPS_NS;
 
 BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
     BondBPM(_lmp), k(nullptr), av(nullptr), ecrit(nullptr), gamma(nullptr),
-    id_fix_prop_bond(nullptr), vol_current(nullptr), dvol0(nullptr)
+    id_fix_property_bond(nullptr), vol_current(nullptr), dvol0(nullptr)
 {
   partial_flag = 1;
   smooth_flag = 1;
   normalize_flag = 0;
   volume_flag = 0;
-  writedata = 1;
+  writedata = 0;
 
   nhistory = 1;
+  id_fix_bond_history = utils::strdup("HISTORY_BPM_SPRING");
 
   single_extra = 1;
   svector = new double[1];
@@ -58,9 +59,9 @@ BondBPMSpring::BondBPMSpring(LAMMPS *_lmp) :
 BondBPMSpring::~BondBPMSpring()
 {
   delete[] svector;
-  if (id_fix_prop_bond && modify->nfix) {
-    modify->delete_fix(id_fix_prop_bond);
-    delete[] id_fix_prop_bond;
+  if (id_fix_property_bond && modify->nfix) {
+    modify->delete_fix(id_fix_property_bond);
+    delete[] id_fix_property_bond;
   }
 
   if (allocated) {
@@ -148,8 +149,7 @@ void BondBPMSpring::store_data()
 
 void BondBPMSpring::compute(int eflag, int vflag)
 {
-  if (hybrid_flag)
-    fix_bond_history->compress_history();
+  if (hybrid_flag) fix_bond_history->compress_history();
 
   int i, bond_change_flag;
   double *vol0, *vol;
@@ -252,11 +252,9 @@ void BondBPMSpring::compute(int eflag, int vflag)
       if (volume_flag) {
         bond_change_flag = 1;
         vol_temp = r0 * r0;
-        if (dim == 3)  vol_temp *= r0;
-        if (newton_bond || i1 < nlocal)
-          dvol0[i1] -= vol_temp;
-        if (newton_bond || i2 < nlocal)
-          dvol0[i2] -= vol_temp;
+        if (dim == 3) vol_temp *= r0;
+        if (newton_bond || i1 < nlocal) dvol0[i1] -= vol_temp;
+        if (newton_bond || i2 < nlocal) dvol0[i2] -= vol_temp;
       }
 
       continue;
@@ -306,11 +304,9 @@ void BondBPMSpring::compute(int eflag, int vflag)
   }
 
   // Update vol0 to account for any broken bonds
-  if (volume_flag && bond_change_flag)
-    update_vol0();
+  if (volume_flag && bond_change_flag) update_vol0();
 
-  if (hybrid_flag)
-    fix_bond_history->uncompress_history();
+  if (hybrid_flag) fix_bond_history->uncompress_history();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -346,20 +342,16 @@ int BondBPMSpring::calculate_vol()
     rsq = delx * delx + dely * dely + delz * delz;
 
     vol_temp = rsq;
-    if (dim == 3)  vol_temp *= sqrt(rsq);
+    if (dim == 3) vol_temp *= sqrt(rsq);
 
-    if (newton_bond || i1 < nlocal)
-      vol_current[i1] += vol_temp;
-    if (newton_bond || i2 < nlocal)
-      vol_current[i2] += vol_temp;
+    if (newton_bond || i1 < nlocal) vol_current[i1] += vol_temp;
+    if (newton_bond || i2 < nlocal) vol_current[i2] += vol_temp;
 
     // If bond hasn't been set - increment dvol0 too to update vol0
     if (r0 < EPSILON || std::isnan(r0)) {
       bond_change_flag = 1;
-      if (newton_bond || i1 < nlocal)
-        dvol0[i1] += vol_temp;
-      if (newton_bond || i2 < nlocal)
-        dvol0[i2] += vol_temp;
+      if (newton_bond || i1 < nlocal) dvol0[i1] += vol_temp;
+      if (newton_bond || i2 < nlocal) dvol0[i2] += vol_temp;
     }
   }
 
@@ -378,8 +370,7 @@ void BondBPMSpring::update_vol0()
   if (force->newton_bond) comm->reverse_comm(this);
 
   double *vol0 = atom->dvector[index_vol0];
-  for (int i = 0; i < atom->nlocal; i++)
-    vol0[i] += dvol0[i];
+  for (int i = 0; i < atom->nlocal; i++) vol0[i] += dvol0[i];
 
   // zero dvol0 for next change
   for (int i = 0; i < nmax; i++) dvol0[i] = 0.0;
@@ -419,8 +410,7 @@ void BondBPMSpring::coeff(int narg, char **arg)
   double gamma_one = utils::numeric(FLERR, arg[3], false, lmp);
 
   double av_one = 0.0;
-  if (volume_flag)
-    av_one = utils::numeric(FLERR, arg[4], false, lmp);
+  if (volume_flag) av_one = utils::numeric(FLERR, arg[4], false, lmp);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
@@ -448,11 +438,12 @@ void BondBPMSpring::init_style()
   if (comm->ghost_velocity == 0)
     error->all(FLERR, "Bond bpm/spring requires ghost atoms store velocity");
 
-  if (volume_flag && !id_fix_prop_bond) {
-    id_fix_prop_bond = utils::strdup("BOND_BPM_SPRING_FIX_PROP_ATOM");
-    modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes writedata no", id_fix_prop_bond));
+  if (volume_flag && !id_fix_property_bond) {
+    id_fix_property_bond = utils::strdup("BOND_BPM_SPRING_FIX_PROPERTY_ATOM");
+    modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes writedata no",
+                                id_fix_property_bond));
 
-    int tmp1, tmp2;
+    int tmp1 = 0, tmp2 = 0;
     index_vol = atom->find_custom("vol", tmp1, tmp2);
     index_vol0 = atom->find_custom("vol0", tmp1, tmp2);
   }
@@ -472,11 +463,13 @@ void BondBPMSpring::settings(int narg, char **arg)
       smooth_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       i += 1;
     } else if (strcmp(arg[iarg], "normalize") == 0) {
-      if (iarg + 1 > narg) error->all(FLERR, "Illegal bond bpm command, missing option for normalize");
+      if (iarg + 1 > narg)
+        error->all(FLERR, "Illegal bond bpm command, missing option for normalize");
       normalize_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       i += 1;
     } else if (strcmp(arg[iarg], "volume/factor") == 0) {
-      if (iarg + 1 > narg) error->all(FLERR, "Illegal bond bpm command, missing option for volume/factor");
+      if (iarg + 1 > narg)
+        error->all(FLERR, "Illegal bond bpm command, missing option for volume/factor");
       volume_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
 
       if (volume_flag) {
@@ -560,21 +553,6 @@ void BondBPMSpring::read_restart_settings(FILE *fp)
   MPI_Bcast(&volume_flag, 1, MPI_INT, 0, world);
 }
 
-/* ----------------------------------------------------------------------
-   proc 0 writes to data file file
-------------------------------------------------------------------------- */
-
-void BondBPMSpring::write_data(FILE *fp)
-{
-  if (volume_flag) {
-    for (int i = 1; i <= atom->nbondtypes; i++)
-      fprintf(fp, "%d %g %g %g %g\n", i, k[i], ecrit[i], gamma[i], av[i]);
-  } else {
-    for (int i = 1; i <= atom->nbondtypes; i++)
-      fprintf(fp, "%d %g %g %g\n", i, k[i], ecrit[i], gamma[i]);
-  }
-}
-
 /* ---------------------------------------------------------------------- */
 
 double BondBPMSpring::single(int type, double rsq, int i, int j, double &fforce)
@@ -639,8 +617,7 @@ int BondBPMSpring::pack_reverse_comm(int n, int first, double *buf)
   int i, m, last;
   m = 0;
   last = first + n;
-  for (i = first; i < last; i++)
-    buf[m++] = vol_current[i];
+  for (i = first; i < last; i++) buf[m++] = vol_current[i];
   return m;
 }
 
@@ -658,8 +635,7 @@ void BondBPMSpring::unpack_reverse_comm(int n, int *list, double *buf)
 
 /* ---------------------------------------------------------------------- */
 
-int BondBPMSpring::pack_forward_comm(int n, int *list, double *buf,
-                                     int /*pbc_flag*/, int * /*pbc*/)
+int BondBPMSpring::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
 {
   int i, j, m;
   m = 0;
@@ -677,6 +653,5 @@ void BondBPMSpring::unpack_forward_comm(int n, int first, double *buf)
   int i, m, last;
   m = 0;
   last = first + n;
-  for (i = first; i < last; i++)
-    vol_current[i] = buf[m++];
+  for (i = first; i < last; i++) vol_current[i] = buf[m++];
 }
diff --git a/src/BPM/bond_bpm_spring.h b/src/BPM/bond_bpm_spring.h
index b2ab733a4a..8e5a80229d 100644
--- a/src/BPM/bond_bpm_spring.h
+++ b/src/BPM/bond_bpm_spring.h
@@ -36,7 +36,6 @@ class BondBPMSpring : public BondBPM {
   void read_restart(FILE *) override;
   void write_restart_settings(FILE *) override;
   void read_restart_settings(FILE *) override;
-  void write_data(FILE *) override;
   double single(int, double, int, int, double &) override;
   int pack_forward_comm(int, int *, double *, int, int *) override;
   void unpack_forward_comm(int, int, double *) override;
@@ -48,7 +47,7 @@ class BondBPMSpring : public BondBPM {
   int smooth_flag, normalize_flag, volume_flag;
 
   int index_vol, index_vol0, nmax;
-  char *id_fix_prop_bond;
+  char *id_fix_property_bond;
   double *vol_current, *dvol0;
 
   void allocate();
diff --git a/src/modify.cpp b/src/modify.cpp
index a7d0000bc0..89cc1d0643 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -825,16 +825,16 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
 
   // clang-format off
   const char *exceptions[] =
-    {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
-     "deprecated", "STORE/KIM", "amoeba/pitorsion", "amoeba/bitorsion",
-     "DUMMY", nullptr};
+    {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx", "deprecated", "STORE/KIM",
+     "amoeba/pitorsion", "amoeba/bitorsion", "DUMMY", nullptr};
   // clang-format on
 
   if (domain->box_exist == 0) {
     int m;
     for (m = 0; exceptions[m] != nullptr; m++)
       if (strcmp(arg[2], exceptions[m]) == 0) break;
-    if (exceptions[m] == nullptr) error->all(FLERR, "Fix command before simulation box is defined");
+    if (exceptions[m] == nullptr)
+      error->all(FLERR, "Fix {} command before simulation box is defined", arg[2]);
   }
 
   // check group ID