From 588cce7e7e7b280f6f93b401a46626db83ba0799 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 27 Jun 2019 09:30:10 +0000
Subject: [PATCH 001/237] add min_spin_oso (just a copy of min_spin)

---
 src/min_spin_oso.cpp | 333 +++++++++++++++++++++++++++++++++++++++++++
 src/min_spin_oso.h   |  59 ++++++++
 2 files changed, 392 insertions(+)
 create mode 100644 src/min_spin_oso.cpp
 create mode 100644 src/min_spin_oso.h

diff --git a/src/min_spin_oso.cpp b/src/min_spin_oso.cpp
new file mode 100644
index 0000000000..a97d7b40a1
--- /dev/null
+++ b/src/min_spin_oso.cpp
@@ -0,0 +1,333 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+   Contributing authors: Julien Tranchida (SNL)
+
+   Please cite the related publication:
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include "min_spin_oso.h"
+#include "universe.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "output.h"
+#include "timer.h"
+#include "error.h"
+#include "modify.h"
+#include "math_special.h"
+#include "math_const.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+// EPS_ENERGY = minimum normalization for energy tolerance
+
+#define EPS_ENERGY 1.0e-8
+
+#define DELAYSTEP 5
+
+/* ---------------------------------------------------------------------- */
+
+MinSpinOSO::MinSpinOSO(LAMMPS *lmp) : Min(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+void MinSpinOSO::init()
+{
+  alpha_damp = 1.0;
+  discrete_factor = 10.0;
+
+  Min::init();
+
+  dts = dt = update->dt;
+  last_negative = update->ntimestep;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinSpinOSO::setup_style()
+{
+  double **v = atom->v;
+  int nlocal = atom->nlocal;
+
+  // check if the atom/spin style is defined
+
+  if (!atom->sp_flag)
+    error->all(FLERR,"min/spin_oso requires atom/spin style");
+
+  for (int i = 0; i < nlocal; i++)
+    v[i][0] = v[i][1] = v[i][2] = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int MinSpinOSO::modify_param(int narg, char **arg)
+{
+  if (strcmp(arg[0],"alpha_damp") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    alpha_damp = force->numeric(FLERR,arg[1]);
+    return 2;
+  }
+  if (strcmp(arg[0],"discrete_factor") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    discrete_factor = force->numeric(FLERR,arg[1]);
+    return 2;
+  }
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   set current vector lengths and pointers
+   called after atoms have migrated
+------------------------------------------------------------------------- */
+
+void MinSpinOSO::reset_vectors()
+{
+  // atomic dof
+
+  // size sp is 4N vector
+  nvec = 4 * atom->nlocal;
+  if (nvec) spvec = atom->sp[0];
+
+  nvec = 3 * atom->nlocal;
+  if (nvec) fmvec = atom->fm[0];
+
+  if (nvec) xvec = atom->x[0];
+  if (nvec) fvec = atom->f[0];
+}
+
+/* ----------------------------------------------------------------------
+   minimization via damped spin dynamics
+------------------------------------------------------------------------- */
+
+int MinSpinOSO::iterate(int maxiter)
+{
+  bigint ntimestep;
+  double fmdotfm;
+  int flag, flagall;
+
+  for (int iter = 0; iter < maxiter; iter++) {
+
+    if (timer->check_timeout(niter))
+      return TIMEOUT;
+
+    ntimestep = ++update->ntimestep;
+    niter++;
+
+    // optimize timestep accross processes / replicas
+    // need a force calculation for timestep optimization
+
+    energy_force(0);
+    dts = evaluate_dt();
+
+    // apply damped precessional dynamics to the spins
+
+    advance_spins(dts);
+
+    eprevious = ecurrent;
+    ecurrent = energy_force(0);
+    neval++;
+
+    //// energy tolerance criterion
+    //// only check after DELAYSTEP elapsed since velocties reset to 0
+    //// sync across replicas if running multi-replica minimization
+
+    if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
+      if (update->multireplica == 0) {
+        if (fabs(ecurrent-eprevious) <
+            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+          return ETOL;
+      } else {
+        if (fabs(ecurrent-eprevious) <
+            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+          flag = 0;
+        else flag = 1;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return ETOL;
+      }
+    }
+
+    // magnetic torque tolerance criterion
+    // sync across replicas if running multi-replica minimization
+
+    if (update->ftol > 0.0) {
+      fmdotfm = fmnorm_sqr();
+      if (update->multireplica == 0) {
+        if (fmdotfm < update->ftol*update->ftol) return FTOL;
+      } else {
+        if (fmdotfm < update->ftol*update->ftol) flag = 0;
+        else flag = 1;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return FTOL;
+      }
+    }
+
+    // output for thermo, dump, restart files
+
+    if (output->next == ntimestep) {
+      timer->stamp();
+      output->write(ntimestep);
+      timer->stamp(Timer::OUTPUT);
+    }
+  }
+
+  return MAXITER;
+}
+
+/* ----------------------------------------------------------------------
+   evaluate max timestep
+---------------------------------------------------------------------- */
+
+double MinSpinOSO::evaluate_dt()
+{
+  double dtmax;
+  double fmsq;
+  double fmaxsqone,fmaxsqloc,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double **fm = atom->fm;
+
+  // finding max fm on this proc.
+
+  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
+    fmaxsqone = MAX(fmaxsqone,fmsq);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqloc = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // finding max fm over all replicas, if necessary
+  // this communicator would be invalid for multiprocess replicas
+
+  fmaxsqall = fmaxsqloc;
+  if (update->multireplica == 1) {
+    fmaxsqall = fmaxsqloc;
+    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
+  }
+
+  if (fmaxsqall == 0.0)
+    error->all(FLERR,"Incorrect fmaxsqall calculation");
+
+  // define max timestep by dividing by the
+  // inverse of max frequency by discrete_factor
+
+  dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
+
+  return dtmax;
+}
+
+/* ----------------------------------------------------------------------
+   geometric damped advance of spins
+---------------------------------------------------------------------- */
+
+void MinSpinOSO::advance_spins(double dts)
+{
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double tdampx,tdampy,tdampz;
+  double msq, scale, fm2, energy, dts2;
+  double cp[3], g[3];
+
+  dts2 = dts*dts;
+
+  // loop on all spins on proc.
+
+  for (int i = 0; i < nlocal; i++) {
+
+    // calc. damping torque
+
+    tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+    tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+    tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+
+    // apply advance algorithm (geometric, norm preserving)
+
+    fm2 = (tdampx*tdampx+tdampy*tdampy+tdampz*tdampz);
+    energy = (sp[i][0]*tdampx)+(sp[i][1]*tdampy)+(sp[i][2]*tdampz);
+
+    cp[0] = tdampy*sp[i][2]-tdampz*sp[i][1];
+    cp[1] = tdampz*sp[i][0]-tdampx*sp[i][2];
+    cp[2] = tdampx*sp[i][1]-tdampy*sp[i][0];
+
+    g[0] = sp[i][0]+cp[0]*dts;
+    g[1] = sp[i][1]+cp[1]*dts;
+    g[2] = sp[i][2]+cp[2]*dts;
+
+    g[0] += (tdampx*energy-0.5*sp[i][0]*fm2)*0.5*dts2;
+    g[1] += (tdampy*energy-0.5*sp[i][1]*fm2)*0.5*dts2;
+    g[2] += (tdampz*energy-0.5*sp[i][2]*fm2)*0.5*dts2;
+
+    g[0] /= (1+0.25*fm2*dts2);
+    g[1] /= (1+0.25*fm2*dts2);
+    g[2] /= (1+0.25*fm2*dts2);
+
+    sp[i][0] = g[0];
+    sp[i][1] = g[1];
+    sp[i][2] = g[2];
+
+    // renormalization (check if necessary)
+
+    msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];
+    scale = 1.0/sqrt(msq);
+    sp[i][0] *= scale;
+    sp[i][1] *= scale;
+    sp[i][2] *= scale;
+
+    // no comm. to atoms with same tag
+    // because no need for simplecticity
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute and return ||mag. torque||_2^2
+------------------------------------------------------------------------- */
+
+double MinSpinOSO::fmnorm_sqr()
+{
+  int nlocal = atom->nlocal;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  // calc. magnetic torques
+
+  double local_norm2_sqr = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+    ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+    tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+
+    local_norm2_sqr += tx*tx + ty*ty + tz*tz;
+  }
+
+  // no extra atom calc. for spins
+
+  if (nextra_atom)
+    error->all(FLERR,"extra atom option not available yet");
+
+  double norm2_sqr = 0.0;
+  MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
+
+  return norm2_sqr;
+}
+
diff --git a/src/min_spin_oso.h b/src/min_spin_oso.h
new file mode 100644
index 0000000000..81ad812e5c
--- /dev/null
+++ b/src/min_spin_oso.h
@@ -0,0 +1,59 @@
+/* -*- 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 MINIMIZE_CLASS
+
+MinimizeStyle(spin_oso, MinSpinOSO)
+
+#else
+
+#ifndef LMP_MIN_SPIN_OSO_H
+#define LMP_MIN_SPIN_OSO_H
+
+#include "min.h"
+
+namespace LAMMPS_NS {
+
+class MinSpinOSO : public Min {
+ public:
+  MinSpinOSO(class LAMMPS *);  //?
+  ~MinSpinOSO() {}  //?
+  void init();
+  void setup_style();
+  int modify_param(int, char **);
+  void reset_vectors();
+  int iterate(int);
+  double evaluate_dt();
+  void advance_spins(double);
+  double fmnorm_sqr();
+
+ private:
+
+  // global and spin timesteps
+
+  double dt;
+  double dts;
+
+  double alpha_damp;            // damping for spin minimization
+  double discrete_factor;       // factor for spin timestep evaluation
+
+  double *spvec;               // variables for atomic dof, as 1d vector
+  double *fmvec;               // variables for atomic dof, as 1d vector
+
+  bigint last_negative;
+};
+
+}
+
+#endif
+#endif

From 1eb83136c4a86ad8d65e1d46284d8dc69a4a7858 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 27 Jun 2019 10:59:15 +0000
Subject: [PATCH 002/237] add gradient descent with rotation matrices with
 adaptive time step (as before)

---
 src/min_spin_oso.cpp | 149 ++++++++++++++++++++++++++++++-------------
 1 file changed, 105 insertions(+), 44 deletions(-)

diff --git a/src/min_spin_oso.cpp b/src/min_spin_oso.cpp
index a97d7b40a1..c20096ae1c 100644
--- a/src/min_spin_oso.cpp
+++ b/src/min_spin_oso.cpp
@@ -42,6 +42,9 @@ using namespace MathConst;
 
 #define DELAYSTEP 5
 
+void vm3(const double *m, const double *v, double *out);
+void rodrigues_rotation(const double *upp_tr, double *out);
+
 /* ---------------------------------------------------------------------- */
 
 MinSpinOSO::MinSpinOSO(LAMMPS *lmp) : Min(lmp) {}
@@ -244,58 +247,33 @@ void MinSpinOSO::advance_spins(double dts)
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
   double **fm = atom->fm;
-  double tdampx,tdampy,tdampz;
-  double msq, scale, fm2, energy, dts2;
-  double cp[3], g[3];
-
-  dts2 = dts*dts;
+  double tdampx, tdampy, tdampz;
+  double f[3];  // upper triag. part of skew-symm. matr. to be exponented
+  double rot_mat[9]; // exponential of a
+  double s_new[3];
 
   // loop on all spins on proc.
 
   for (int i = 0; i < nlocal; i++) {
 
-    // calc. damping torque
+      // calc. damping torque
+      tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+      tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+      tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
 
-    tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-    tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+      // calculate rotation matrix
+      f[0] = tdampz * dts;
+      f[1] = -tdampy * dts;
+      f[2] = tdampx * dts;
+      rodrigues_rotation(f, rot_mat);
 
-    // apply advance algorithm (geometric, norm preserving)
-
-    fm2 = (tdampx*tdampx+tdampy*tdampy+tdampz*tdampz);
-    energy = (sp[i][0]*tdampx)+(sp[i][1]*tdampy)+(sp[i][2]*tdampz);
-
-    cp[0] = tdampy*sp[i][2]-tdampz*sp[i][1];
-    cp[1] = tdampz*sp[i][0]-tdampx*sp[i][2];
-    cp[2] = tdampx*sp[i][1]-tdampy*sp[i][0];
-
-    g[0] = sp[i][0]+cp[0]*dts;
-    g[1] = sp[i][1]+cp[1]*dts;
-    g[2] = sp[i][2]+cp[2]*dts;
-
-    g[0] += (tdampx*energy-0.5*sp[i][0]*fm2)*0.5*dts2;
-    g[1] += (tdampy*energy-0.5*sp[i][1]*fm2)*0.5*dts2;
-    g[2] += (tdampz*energy-0.5*sp[i][2]*fm2)*0.5*dts2;
-
-    g[0] /= (1+0.25*fm2*dts2);
-    g[1] /= (1+0.25*fm2*dts2);
-    g[2] /= (1+0.25*fm2*dts2);
-
-    sp[i][0] = g[0];
-    sp[i][1] = g[1];
-    sp[i][2] = g[2];
-
-    // renormalization (check if necessary)
-
-    msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];
-    scale = 1.0/sqrt(msq);
-    sp[i][0] *= scale;
-    sp[i][1] *= scale;
-    sp[i][2] *= scale;
-
-    // no comm. to atoms with same tag
-    // because no need for simplecticity
+      // rotate spins
+      vm3(rot_mat, sp[i], s_new);
+      sp[i][0] = s_new[0];
+      sp[i][1] = s_new[1];
+      sp[i][2] = s_new[2];
   }
+
 }
 
 /* ----------------------------------------------------------------------
@@ -331,3 +309,86 @@ double MinSpinOSO::fmnorm_sqr()
   return norm2_sqr;
 }
 
+
+void rodrigues_rotation(const double *upp_tr, double *out){
+
+    /***
+    * calculate 3x3 matrix exponential using Rodrigues' formula
+    * (R. Murray, Z. Li, and S. Shankar Sastry,
+    * A Mathematical Introduction to
+    * Robotic Manipulation (1994), p. 28 and 30).
+    *
+    * upp_tr - vector x, y, z so that one calculate
+    * U = exp(A) with A= [[0, x, y],
+    *                     [-x, 0, z],
+    *                     [-y, -z, 0]]
+    ***/
+
+
+    if (fabs(upp_tr[0]) < 1.0e-40 &&
+        fabs(upp_tr[1]) < 1.0e-40 &&
+        fabs(upp_tr[2]) < 1.0e-40){
+        // if upp_tr is zero, return unity matrix
+        int k;
+        int m;
+        for(k = 0; k < 3; k++){
+            for(m = 0; m < 3; m++){
+                if (m == k) out[3 * k + m] = 1.0;
+                else out[3 * k + m] = 0.0;
+            }
+        }
+        return;
+    }
+
+    double theta = sqrt(upp_tr[0] * upp_tr[0] +
+                        upp_tr[1] * upp_tr[1] +
+                        upp_tr[2] * upp_tr[2]);
+
+    double A = cos(theta);
+    double B = sin(theta);
+    double D = 1 - A;
+    double x = upp_tr[0]/theta;
+    double y = upp_tr[1]/theta;
+    double z = upp_tr[2]/theta;
+
+    // diagonal elements of U
+    out[0] = A + z * z * D;
+    out[4] = A + y * y * D;
+    out[8] = A + x * x * D;
+
+    // off diagonal of U
+    double s1 = -y * z *D;
+    double s2 = x * z * D;
+    double s3 = -x * y * D;
+
+    double a1 = x * B;
+    double a2 = y * B;
+    double a3 = z * B;
+
+    out[1] = s1 + a1;
+    out[3] = s1 - a1;
+    out[2] = s2 + a2;
+    out[6] = s2 - a2;
+    out[5] = s3 + a3;
+    out[7] = s3 - a3;
+
+}
+
+
+void vm3(const double *m, const double *v, double *out){
+    /***
+     * out = vector^T x m,
+     * m -- 3x3 matrix , v -- 3-d vector
+     ***/
+
+    int i;
+    int j;
+
+    for(i = 0; i < 3; i++){
+        out[i] *= 0.0;
+        for(j = 0; j < 3; j++){
+            out[i] += *(m + 3 * j + i) * v[j];
+        }
+    }
+
+}

From f7ddf433ef03dc94fcf5e5e50a3d61018abe8e06 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 27 Jun 2019 13:14:27 +0000
Subject: [PATCH 003/237] modify comment

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

diff --git a/src/min_spin_oso.cpp b/src/min_spin_oso.cpp
index c20096ae1c..d26a7ffc39 100644
--- a/src/min_spin_oso.cpp
+++ b/src/min_spin_oso.cpp
@@ -239,7 +239,7 @@ double MinSpinOSO::evaluate_dt()
 }
 
 /* ----------------------------------------------------------------------
-   geometric damped advance of spins
+   rotation of spins along the search direction
 ---------------------------------------------------------------------- */
 
 void MinSpinOSO::advance_spins(double dts)

From 589d0e2a6a53c760937b2b9b19c28f41c90db341 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 27 Jun 2019 16:26:24 +0000
Subject: [PATCH 004/237] add conjugate gradients with OSO

---
 .../min_spin_oso_cg.cpp}                      | 148 +++++++++++++-----
 src/SPIN/min_spin_oso_cg.h                    |  65 ++++++++
 src/min_spin_oso.h                            |  59 -------
 3 files changed, 177 insertions(+), 95 deletions(-)
 rename src/{min_spin_oso.cpp => SPIN/min_spin_oso_cg.cpp} (72%)
 create mode 100644 src/SPIN/min_spin_oso_cg.h
 delete mode 100644 src/min_spin_oso.h

diff --git a/src/min_spin_oso.cpp b/src/SPIN/min_spin_oso_cg.cpp
similarity index 72%
rename from src/min_spin_oso.cpp
rename to src/SPIN/min_spin_oso_cg.cpp
index d26a7ffc39..9f43442e27 100644
--- a/src/min_spin_oso.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -21,7 +21,7 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "min_spin_oso.h"
+#include "min_spin_oso_cg.h"
 #include "universe.h"
 #include "atom.h"
 #include "force.h"
@@ -47,24 +47,24 @@ void rodrigues_rotation(const double *upp_tr, double *out);
 
 /* ---------------------------------------------------------------------- */
 
-MinSpinOSO::MinSpinOSO(LAMMPS *lmp) : Min(lmp) {}
+MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp) {}
 
 /* ---------------------------------------------------------------------- */
 
-void MinSpinOSO::init()
+void MinSpinOSO_CG::init()
 {
-  alpha_damp = 1.0;
-  discrete_factor = 10.0;
+    alpha_damp = 1.0;
+    discrete_factor = 10.0;
 
-  Min::init();
+    Min::init();
 
-  dts = dt = update->dt;
-  last_negative = update->ntimestep;
+    dts = dt = update->dt;
+    last_negative = update->ntimestep;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void MinSpinOSO::setup_style()
+void MinSpinOSO_CG::setup_style()
 {
   double **v = atom->v;
   int nlocal = atom->nlocal;
@@ -72,7 +72,7 @@ void MinSpinOSO::setup_style()
   // check if the atom/spin style is defined
 
   if (!atom->sp_flag)
-    error->all(FLERR,"min/spin_oso requires atom/spin style");
+    error->all(FLERR,"min/spin_oso_cg requires atom/spin style");
 
   for (int i = 0; i < nlocal; i++)
     v[i][0] = v[i][1] = v[i][2] = 0.0;
@@ -80,7 +80,7 @@ void MinSpinOSO::setup_style()
 
 /* ---------------------------------------------------------------------- */
 
-int MinSpinOSO::modify_param(int narg, char **arg)
+int MinSpinOSO_CG::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"alpha_damp") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
@@ -100,7 +100,7 @@ int MinSpinOSO::modify_param(int narg, char **arg)
    called after atoms have migrated
 ------------------------------------------------------------------------- */
 
-void MinSpinOSO::reset_vectors()
+void MinSpinOSO_CG::reset_vectors()
 {
   // atomic dof
 
@@ -119,13 +119,19 @@ void MinSpinOSO::reset_vectors()
    minimization via damped spin dynamics
 ------------------------------------------------------------------------- */
 
-int MinSpinOSO::iterate(int maxiter)
+int MinSpinOSO_CG::iterate(int maxiter)
 {
-  bigint ntimestep;
-  double fmdotfm;
-  int flag, flagall;
+    bigint ntimestep;
+    double fmdotfm;
+    int flag, flagall;
 
-  for (int iter = 0; iter < maxiter; iter++) {
+    // not sure it is best place to allocate memory
+    int nlocal = atom->nlocal;
+    g = (double *) calloc(3*nlocal, sizeof(double));
+    p = (double *) calloc(3*nlocal, sizeof(double));
+    g_old = (double *) calloc(3*nlocal, sizeof(double));
+
+    for (int iter = 0; iter < maxiter; iter++) {
 
     if (timer->check_timeout(niter))
       return TIMEOUT;
@@ -139,9 +145,9 @@ int MinSpinOSO::iterate(int maxiter)
     energy_force(0);
     dts = evaluate_dt();
 
-    // apply damped precessional dynamics to the spins
-
-    advance_spins(dts);
+    calc_gradients(dts);
+    calc_search_direction(iter);
+    advance_spins();
 
     eprevious = ecurrent;
     ecurrent = energy_force(0);
@@ -190,6 +196,10 @@ int MinSpinOSO::iterate(int maxiter)
     }
   }
 
+    free(p);
+    free(g);
+    free(g_old);
+
   return MAXITER;
 }
 
@@ -197,7 +207,7 @@ int MinSpinOSO::iterate(int maxiter)
    evaluate max timestep
 ---------------------------------------------------------------------- */
 
-double MinSpinOSO::evaluate_dt()
+double MinSpinOSO_CG::evaluate_dt()
 {
   double dtmax;
   double fmsq;
@@ -238,35 +248,101 @@ double MinSpinOSO::evaluate_dt()
   return dtmax;
 }
 
+/* ----------------------------------------------------------------------
+   calculate gradients
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_CG::calc_gradients(double dts)
+{
+    int nlocal = atom->nlocal;
+    double **sp = atom->sp;
+    double **fm = atom->fm;
+    double tdampx, tdampy, tdampz;
+    // loop on all spins on proc.
+
+    for (int i = 0; i < nlocal; i++) {
+
+        // calc. damping torque
+        tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+        tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+        tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+
+        // calculate rotation matrix
+        g[3 * i + 0] = -tdampz * dts;
+        g[3 * i + 1] = tdampy * dts;
+        g[3 * i + 2] = -tdampx * dts;
+    }
+}
+
+void MinSpinOSO_CG::calc_search_direction(int iter)
+{
+    int nlocal = atom->nlocal;
+    double g2old = 0.0;
+    double g2 = 0.0;
+    double beta = 0.0;
+
+    double g2_global= 0.0;
+    double g2old_global= 0.0;
+
+    // for some reason on a second iteration g_old = 0
+    // so we make to iterations as steepest descent
+    if (iter <= 2 || iter % 5 == 0){
+        // steepest descent direction
+        for (int i = 0; i < nlocal; i++) {
+            for (int j = 0; j < 3; j++){
+                p[3 * i + j] = -g[3 * i + j];
+                g_old[3 * i + j] = g[3 * i + j];
+            }
+        }
+    } else{
+        // conjugate direction
+        for (int i = 0; i < nlocal; i++) {
+            for (int j = 0; j < 3; j++){
+                g2old += g_old[3 * i + j] * g_old[3 * i + j];
+                g2 += g[3 * i + j] * g[3 * i + j];
+
+            }
+        }
+
+        // now we need to collect/broadcast beta on this replica
+        // different replica can have different beta for now.
+        // need to check what is beta for GNEB
+        MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
+        MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);
+
+        beta = g2_global / g2old_global;
+
+        //calculate conjugate direction
+        for (int i = 0; i < nlocal; i++) {
+            for (int j = 0; j < 3; j++){
+                p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j];
+                g_old[3 * i + j] = g[3 * i + j];
+            }
+        }
+
+    }
+
+}
+
+
 /* ----------------------------------------------------------------------
    rotation of spins along the search direction
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO::advance_spins(double dts)
+void MinSpinOSO_CG::advance_spins()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
   double **fm = atom->fm;
   double tdampx, tdampy, tdampz;
-  double f[3];  // upper triag. part of skew-symm. matr. to be exponented
+  //  double f[3];  // upper triag. part of skew-symm. matr. to be exponented
   double rot_mat[9]; // exponential of a
   double s_new[3];
 
   // loop on all spins on proc.
 
   for (int i = 0; i < nlocal; i++) {
-
-      // calc. damping torque
-      tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-      tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-      tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-
-      // calculate rotation matrix
-      f[0] = tdampz * dts;
-      f[1] = -tdampy * dts;
-      f[2] = tdampx * dts;
-      rodrigues_rotation(f, rot_mat);
-
+      rodrigues_rotation(p + 3 * i, rot_mat);
       // rotate spins
       vm3(rot_mat, sp[i], s_new);
       sp[i][0] = s_new[0];
@@ -280,7 +356,7 @@ void MinSpinOSO::advance_spins(double dts)
    compute and return ||mag. torque||_2^2
 ------------------------------------------------------------------------- */
 
-double MinSpinOSO::fmnorm_sqr()
+double MinSpinOSO_CG::fmnorm_sqr()
 {
   int nlocal = atom->nlocal;
   double tx,ty,tz;
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
new file mode 100644
index 0000000000..fa0b591c21
--- /dev/null
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -0,0 +1,65 @@
+/* -*- 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 MINIMIZE_CLASS
+
+MinimizeStyle(spin_oso_cg, MinSpinOSO_CG)
+
+#else
+
+#ifndef LMP_MIN_SPIN_OSO_CG_H
+#define LMP_MIN_SPIN_OSO_CG_H
+
+#include "min.h"
+
+namespace LAMMPS_NS {
+
+class MinSpinOSO_CG : public Min {
+
+public:
+    MinSpinOSO_CG(class LAMMPS *);  //?
+    ~MinSpinOSO_CG() {}  //?
+    void init();
+    void setup_style();
+    int modify_param(int, char **);
+    void reset_vectors();
+    int iterate(int);
+    double evaluate_dt();
+    void advance_spins();
+    double fmnorm_sqr();
+    void calc_gradients(double);
+    void calc_search_direction(int);
+
+private:
+    // global and spin timesteps
+
+    double dt;
+    double dts;
+
+    double alpha_damp;            // damping for spin minimization
+    double discrete_factor;       // factor for spin timestep evaluation
+
+    double *spvec;               // variables for atomic dof, as 1d vector
+    double *fmvec;               // variables for atomic dof, as 1d vector
+
+    double *g_old;  // gradient vector
+    double *g;  // gradient vector
+    double *p;  // search direction vector
+
+    bigint last_negative;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/min_spin_oso.h b/src/min_spin_oso.h
deleted file mode 100644
index 81ad812e5c..0000000000
--- a/src/min_spin_oso.h
+++ /dev/null
@@ -1,59 +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 MINIMIZE_CLASS
-
-MinimizeStyle(spin_oso, MinSpinOSO)
-
-#else
-
-#ifndef LMP_MIN_SPIN_OSO_H
-#define LMP_MIN_SPIN_OSO_H
-
-#include "min.h"
-
-namespace LAMMPS_NS {
-
-class MinSpinOSO : public Min {
- public:
-  MinSpinOSO(class LAMMPS *);  //?
-  ~MinSpinOSO() {}  //?
-  void init();
-  void setup_style();
-  int modify_param(int, char **);
-  void reset_vectors();
-  int iterate(int);
-  double evaluate_dt();
-  void advance_spins(double);
-  double fmnorm_sqr();
-
- private:
-
-  // global and spin timesteps
-
-  double dt;
-  double dts;
-
-  double alpha_damp;            // damping for spin minimization
-  double discrete_factor;       // factor for spin timestep evaluation
-
-  double *spvec;               // variables for atomic dof, as 1d vector
-  double *fmvec;               // variables for atomic dof, as 1d vector
-
-  bigint last_negative;
-};
-
-}
-
-#endif
-#endif

From 630ce7b96247b3d8bf23f54c83c04fef8da79c61 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 27 Jun 2019 16:31:24 +0000
Subject: [PATCH 005/237] add contributing authors

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

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 9f43442e27..b36e5f280f 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-   Contributing authors: Julien Tranchida (SNL)
+   Contributing authors: Julien Tranchida (SNL), Aleksei Ivanov (UI)
 
    Please cite the related publication:
 ------------------------------------------------------------------------- */

From 2520eab46d844bda3e30111d1c8f06d94a009a82 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 27 Jun 2019 16:41:19 +0000
Subject: [PATCH 006/237] small typo

---
 src/SPIN/min_spin_oso_cg.cpp | 13 ++++++-------
 src/SPIN/min_spin_oso_cg.h   |  4 ++--
 2 files changed, 8 insertions(+), 9 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index b36e5f280f..9c084d9684 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -145,7 +145,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
     energy_force(0);
     dts = evaluate_dt();
 
-    calc_gradients(dts);
+    calc_gradient(dts);
     calc_search_direction(iter);
     advance_spins();
 
@@ -252,7 +252,7 @@ double MinSpinOSO_CG::evaluate_dt()
    calculate gradients
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::calc_gradients(double dts)
+void MinSpinOSO_CG::calc_gradient(double dts)
 {
     int nlocal = atom->nlocal;
     double **sp = atom->sp;
@@ -267,7 +267,7 @@ void MinSpinOSO_CG::calc_gradients(double dts)
         tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
         tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
 
-        // calculate rotation matrix
+        // calculate gradients
         g[3 * i + 0] = -tdampz * dts;
         g[3 * i + 1] = tdampy * dts;
         g[3 * i + 2] = -tdampx * dts;
@@ -285,7 +285,7 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
     double g2old_global= 0.0;
 
     // for some reason on a second iteration g_old = 0
-    // so we make to iterations as steepest descent
+    // so we make two iterations as steepest descent
     if (iter <= 2 || iter % 5 == 0){
         // steepest descent direction
         for (int i = 0; i < nlocal; i++) {
@@ -312,7 +312,7 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
 
         beta = g2_global / g2old_global;
 
-        //calculate conjugate direction
+        // calculate conjugate direction
         for (int i = 0; i < nlocal; i++) {
             for (int j = 0; j < 3; j++){
                 p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j];
@@ -335,8 +335,7 @@ void MinSpinOSO_CG::advance_spins()
   double **sp = atom->sp;
   double **fm = atom->fm;
   double tdampx, tdampy, tdampz;
-  //  double f[3];  // upper triag. part of skew-symm. matr. to be exponented
-  double rot_mat[9]; // exponential of a
+  double rot_mat[9]; // exponential of matrix made of search direction
   double s_new[3];
 
   // loop on all spins on proc.
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
index fa0b591c21..a2ecf53e55 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -37,7 +37,7 @@ public:
     double evaluate_dt();
     void advance_spins();
     double fmnorm_sqr();
-    void calc_gradients(double);
+    void calc_gradient(double);
     void calc_search_direction(int);
 
 private:
@@ -52,7 +52,7 @@ private:
     double *spvec;               // variables for atomic dof, as 1d vector
     double *fmvec;               // variables for atomic dof, as 1d vector
 
-    double *g_old;  // gradient vector
+    double *g_old;  // gradient vector at previous iteration
     double *g;  // gradient vector
     double *p;  // search direction vector
 

From 3e8ab7cbb00f42745794afa5205ed4cafbea24f6 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 27 Jun 2019 15:15:57 -0600
Subject: [PATCH 007/237] Commit JT 062719 - cleaned code and setup LAMMPS
 format and indentation - added src/min_spin_oso_cg.h/cpp to .gitignore

---
 src/.gitignore               |   2 +
 src/SPIN/min_spin_oso_cg.cpp | 340 ++++++++++++++++++-----------------
 src/SPIN/min_spin_oso_cg.h   |  23 +--
 3 files changed, 193 insertions(+), 172 deletions(-)

diff --git a/src/.gitignore b/src/.gitignore
index c79c958e6d..0d802981f9 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -161,6 +161,8 @@
 /fix_setforce_spin.h
 /min_spin.cpp
 /min_spin.h
+/min_spin_oso_cg.cpp
+/min_spin_oso_cg.h
 /neb_spin.cpp
 /neb_spin.h
 /pair_spin.cpp
diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 9c084d9684..c09d12dbc8 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -12,9 +12,13 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-   Contributing authors: Julien Tranchida (SNL), Aleksei Ivanov (UI)
+   Contributing authors: Aleksei Ivanov (UI)
+                         Julien Tranchida (SNL)
 
    Please cite the related publication:
+   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust 
+   Algorithm for the Minimisation of the Energy of Spin Systems. arXiv 
+   preprint arXiv:1904.02669.
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>
@@ -24,6 +28,7 @@
 #include "min_spin_oso_cg.h"
 #include "universe.h"
 #include "atom.h"
+#include "citeme.h"
 #include "force.h"
 #include "update.h"
 #include "output.h"
@@ -36,30 +41,40 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+static const char cite_minstyle_spin_oso_cg[] =
+  "min_style spin/oso_cg command:\n\n"
+  "@article{ivanov2019fast,\n"
+  "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
+  "Spin Systems},\n"
+  "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n"
+  "journal={arXiv preprint arXiv:1904.02669},\n"
+  "year={2019}\n"
+  "}\n\n";
+
 // EPS_ENERGY = minimum normalization for energy tolerance
 
 #define EPS_ENERGY 1.0e-8
 
 #define DELAYSTEP 5
 
-void vm3(const double *m, const double *v, double *out);
-void rodrigues_rotation(const double *upp_tr, double *out);
 
 /* ---------------------------------------------------------------------- */
 
-MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp) {}
+MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp) {
+  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg);
+}
 
 /* ---------------------------------------------------------------------- */
 
 void MinSpinOSO_CG::init()
 {
-    alpha_damp = 1.0;
-    discrete_factor = 10.0;
+  alpha_damp = 1.0;
+  discrete_factor = 10.0;
 
-    Min::init();
+  Min::init();
 
-    dts = dt = update->dt;
-    last_negative = update->ntimestep;
+  dts = dt = update->dt;
+  last_negative = update->ntimestep;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -121,34 +136,34 @@ void MinSpinOSO_CG::reset_vectors()
 
 int MinSpinOSO_CG::iterate(int maxiter)
 {
-    bigint ntimestep;
-    double fmdotfm;
-    int flag, flagall;
+  bigint ntimestep;
+  double fmdotfm;
+  int flag, flagall;
 
-    // not sure it is best place to allocate memory
-    int nlocal = atom->nlocal;
-    g = (double *) calloc(3*nlocal, sizeof(double));
-    p = (double *) calloc(3*nlocal, sizeof(double));
-    g_old = (double *) calloc(3*nlocal, sizeof(double));
-
-    for (int iter = 0; iter < maxiter; iter++) {
+  // not sure it is best place to allocate memory
+  int nlocal = atom->nlocal;
+  g = (double *) calloc(3*nlocal, sizeof(double));
+  p = (double *) calloc(3*nlocal, sizeof(double));
+  g_old = (double *) calloc(3*nlocal, sizeof(double));
 
+  for (int iter = 0; iter < maxiter; iter++) {
+    
     if (timer->check_timeout(niter))
       return TIMEOUT;
-
+  
     ntimestep = ++update->ntimestep;
     niter++;
-
+  
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
-
+  
     energy_force(0);
     dts = evaluate_dt();
-
+  
     calc_gradient(dts);
     calc_search_direction(iter);
     advance_spins();
-
+  
     eprevious = ecurrent;
     ecurrent = energy_force(0);
     neval++;
@@ -156,7 +171,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
     //// energy tolerance criterion
     //// only check after DELAYSTEP elapsed since velocties reset to 0
     //// sync across replicas if running multi-replica minimization
-
+  
     if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
       if (update->multireplica == 0) {
         if (fabs(ecurrent-eprevious) <
@@ -196,9 +211,9 @@ int MinSpinOSO_CG::iterate(int maxiter)
     }
   }
 
-    free(p);
-    free(g);
-    free(g_old);
+  free(p);
+  free(g);
+  free(g_old);
 
   return MAXITER;
 }
@@ -254,76 +269,80 @@ double MinSpinOSO_CG::evaluate_dt()
 
 void MinSpinOSO_CG::calc_gradient(double dts)
 {
-    int nlocal = atom->nlocal;
-    double **sp = atom->sp;
-    double **fm = atom->fm;
-    double tdampx, tdampy, tdampz;
-    // loop on all spins on proc.
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double tdampx, tdampy, tdampz;
+  
+  // loop on all spins on proc.
 
-    for (int i = 0; i < nlocal; i++) {
+  for (int i = 0; i < nlocal; i++) {
+    
+    // calc. damping torque
+    
+    tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+    tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+    tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
 
-        // calc. damping torque
-        tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-        tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-        tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-
-        // calculate gradients
-        g[3 * i + 0] = -tdampz * dts;
-        g[3 * i + 1] = tdampy * dts;
-        g[3 * i + 2] = -tdampx * dts;
-    }
+    // calculate gradients
+    
+    g[3 * i + 0] = -tdampz * dts;
+    g[3 * i + 1] = tdampy * dts;
+    g[3 * i + 2] = -tdampx * dts;
+  }
 }
 
+/* ----------------------------------------------------------------------
+   search direction
+---------------------------------------------------------------------- */
+
 void MinSpinOSO_CG::calc_search_direction(int iter)
 {
-    int nlocal = atom->nlocal;
-    double g2old = 0.0;
-    double g2 = 0.0;
-    double beta = 0.0;
+  int nlocal = atom->nlocal;
+  double g2old = 0.0;
+  double g2 = 0.0;
+  double beta = 0.0;
 
-    double g2_global= 0.0;
-    double g2old_global= 0.0;
-
-    // for some reason on a second iteration g_old = 0
-    // so we make two iterations as steepest descent
-    if (iter <= 2 || iter % 5 == 0){
-        // steepest descent direction
-        for (int i = 0; i < nlocal; i++) {
-            for (int j = 0; j < 3; j++){
-                p[3 * i + j] = -g[3 * i + j];
-                g_old[3 * i + j] = g[3 * i + j];
-            }
-        }
-    } else{
-        // conjugate direction
-        for (int i = 0; i < nlocal; i++) {
-            for (int j = 0; j < 3; j++){
-                g2old += g_old[3 * i + j] * g_old[3 * i + j];
-                g2 += g[3 * i + j] * g[3 * i + j];
-
-            }
-        }
-
-        // now we need to collect/broadcast beta on this replica
-        // different replica can have different beta for now.
-        // need to check what is beta for GNEB
-        MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
-        MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);
-
-        beta = g2_global / g2old_global;
-
-        // calculate conjugate direction
-        for (int i = 0; i < nlocal; i++) {
-            for (int j = 0; j < 3; j++){
-                p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j];
-                g_old[3 * i + j] = g[3 * i + j];
-            }
-        }
+  double g2_global= 0.0;
+  double g2old_global= 0.0;
 
+  // for some reason on a second iteration g_old = 0
+  // so we make two iterations as steepest descent
+  
+  if (iter <= 2 || iter % 5 == 0){ 	// steepest descent direction
+    for (int i = 0; i < nlocal; i++) {
+      for (int j = 0; j < 3; j++){
+          p[3 * i + j] = -g[3 * i + j];
+          g_old[3 * i + j] = g[3 * i + j];
+      }
+    }
+  } else { 				// conjugate direction
+    for (int i = 0; i < nlocal; i++) {
+      for (int j = 0; j < 3; j++){
+	g2old += g_old[3 * i + j] * g_old[3 * i + j];
+	g2 += g[3 * i + j] * g[3 * i + j];
+      }
     }
 
-}
+    // now we need to collect/broadcast beta on this replica
+    // different replica can have different beta for now.
+    // need to check what is beta for GNEB
+    
+    MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);
 
+    beta = g2_global / g2old_global;
+
+    // calculate conjugate direction
+    
+    for (int i = 0; i < nlocal; i++) {
+      for (int j = 0; j < 3; j++){
+	p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j];
+	g_old[3 * i + j] = g[3 * i + j];
+      }
+    }
+  }
+}
 
 /* ----------------------------------------------------------------------
    rotation of spins along the search direction
@@ -341,14 +360,15 @@ void MinSpinOSO_CG::advance_spins()
   // loop on all spins on proc.
 
   for (int i = 0; i < nlocal; i++) {
-      rodrigues_rotation(p + 3 * i, rot_mat);
-      // rotate spins
-      vm3(rot_mat, sp[i], s_new);
-      sp[i][0] = s_new[0];
-      sp[i][1] = s_new[1];
-      sp[i][2] = s_new[2];
+    rodrigues_rotation(p + 3 * i, rot_mat);
+    
+    // rotate spins
+    
+    vm3(rot_mat, sp[i], s_new);
+    sp[i][0] = s_new[0];
+    sp[i][1] = s_new[1];
+    sp[i][2] = s_new[2];
   }
-
 }
 
 /* ----------------------------------------------------------------------
@@ -384,86 +404,82 @@ double MinSpinOSO_CG::fmnorm_sqr()
   return norm2_sqr;
 }
 
+/* ----------------------------------------------------------------------
+  calculate 3x3 matrix exponential using Rodrigues' formula
+  (R. Murray, Z. Li, and S. Shankar Sastry,
+  A Mathematical Introduction to
+  Robotic Manipulation (1994), p. 28 and 30).
+  
+  upp_tr - vector x, y, z so that one calculate
+  U = exp(A) with A= [[0, x, y],
+                      [-x, 0, z],
+                      [-y, -z, 0]]
+------------------------------------------------------------------------- */
 
-void rodrigues_rotation(const double *upp_tr, double *out){
+void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
+{
 
-    /***
-    * calculate 3x3 matrix exponential using Rodrigues' formula
-    * (R. Murray, Z. Li, and S. Shankar Sastry,
-    * A Mathematical Introduction to
-    * Robotic Manipulation (1994), p. 28 and 30).
-    *
-    * upp_tr - vector x, y, z so that one calculate
-    * U = exp(A) with A= [[0, x, y],
-    *                     [-x, 0, z],
-    *                     [-y, -z, 0]]
-    ***/
-
-
-    if (fabs(upp_tr[0]) < 1.0e-40 &&
-        fabs(upp_tr[1]) < 1.0e-40 &&
-        fabs(upp_tr[2]) < 1.0e-40){
-        // if upp_tr is zero, return unity matrix
-        int k;
-        int m;
-        for(k = 0; k < 3; k++){
-            for(m = 0; m < 3; m++){
-                if (m == k) out[3 * k + m] = 1.0;
-                else out[3 * k + m] = 0.0;
-            }
-        }
-        return;
+  if (fabs(upp_tr[0]) < 1.0e-40 &&
+      fabs(upp_tr[1]) < 1.0e-40 &&
+      fabs(upp_tr[2]) < 1.0e-40){
+    
+    // if upp_tr is zero, return unity matrix
+    for(int k = 0; k < 3; k++){
+      for(int m = 0; m < 3; m++){
+	if (m == k) out[3 * k + m] = 1.0;
+	else out[3 * k + m] = 0.0;
+      }
     }
+    return;
+  }
 
-    double theta = sqrt(upp_tr[0] * upp_tr[0] +
-                        upp_tr[1] * upp_tr[1] +
-                        upp_tr[2] * upp_tr[2]);
+  double theta = sqrt(upp_tr[0] * upp_tr[0] +
+                      upp_tr[1] * upp_tr[1] +
+                      upp_tr[2] * upp_tr[2]);
 
-    double A = cos(theta);
-    double B = sin(theta);
-    double D = 1 - A;
-    double x = upp_tr[0]/theta;
-    double y = upp_tr[1]/theta;
-    double z = upp_tr[2]/theta;
+  double A = cos(theta);
+  double B = sin(theta);
+  double D = 1 - A;
+  double x = upp_tr[0]/theta;
+  double y = upp_tr[1]/theta;
+  double z = upp_tr[2]/theta;
 
-    // diagonal elements of U
-    out[0] = A + z * z * D;
-    out[4] = A + y * y * D;
-    out[8] = A + x * x * D;
+  // diagonal elements of U
+  
+  out[0] = A + z * z * D;
+  out[4] = A + y * y * D;
+  out[8] = A + x * x * D;
 
-    // off diagonal of U
-    double s1 = -y * z *D;
-    double s2 = x * z * D;
-    double s3 = -x * y * D;
+  // off diagonal of U
+  
+  double s1 = -y * z *D;
+  double s2 = x * z * D;
+  double s3 = -x * y * D;
 
-    double a1 = x * B;
-    double a2 = y * B;
-    double a3 = z * B;
+  double a1 = x * B;
+  double a2 = y * B;
+  double a3 = z * B;
 
-    out[1] = s1 + a1;
-    out[3] = s1 - a1;
-    out[2] = s2 + a2;
-    out[6] = s2 - a2;
-    out[5] = s3 + a3;
-    out[7] = s3 - a3;
+  out[1] = s1 + a1;
+  out[3] = s1 - a1;
+  out[2] = s2 + a2;
+  out[6] = s2 - a2;
+  out[5] = s3 + a3;
+  out[7] = s3 - a3;
 
 }
 
+/* ----------------------------------------------------------------------
+  out = vector^T x m,
+  m -- 3x3 matrix , v -- 3-d vector
+------------------------------------------------------------------------- */
 
-void vm3(const double *m, const double *v, double *out){
-    /***
-     * out = vector^T x m,
-     * m -- 3x3 matrix , v -- 3-d vector
-     ***/
-
-    int i;
-    int j;
-
-    for(i = 0; i < 3; i++){
-        out[i] *= 0.0;
-        for(j = 0; j < 3; j++){
-            out[i] += *(m + 3 * j + i) * v[j];
-        }
+void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
+{
+  for(int i = 0; i < 3; i++){
+    out[i] *= 0.0;
+    for(int j = 0; j < 3; j++){
+      out[i] += *(m + 3 * j + i) * v[j];
     }
-
+  }
 }
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
index a2ecf53e55..8cff52431c 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -13,7 +13,7 @@
 
 #ifdef MINIMIZE_CLASS
 
-MinimizeStyle(spin_oso_cg, MinSpinOSO_CG)
+MinimizeStyle(spin/oso_cg, MinSpinOSO_CG)
 
 #else
 
@@ -27,8 +27,8 @@ namespace LAMMPS_NS {
 class MinSpinOSO_CG : public Min {
 
 public:
-    MinSpinOSO_CG(class LAMMPS *);  //?
-    ~MinSpinOSO_CG() {}  //?
+    MinSpinOSO_CG(class LAMMPS *);
+    ~MinSpinOSO_CG() {}
     void init();
     void setup_style();
     int modify_param(int, char **);
@@ -46,15 +46,18 @@ private:
     double dt;
     double dts;
 
-    double alpha_damp;            // damping for spin minimization
-    double discrete_factor;       // factor for spin timestep evaluation
+    double alpha_damp;		// damping for spin minimization
+    double discrete_factor;	// factor for spin timestep evaluation
 
-    double *spvec;               // variables for atomic dof, as 1d vector
-    double *fmvec;               // variables for atomic dof, as 1d vector
+    double *spvec;		// variables for atomic dof, as 1d vector
+    double *fmvec;		// variables for atomic dof, as 1d vector
 
-    double *g_old;  // gradient vector at previous iteration
-    double *g;  // gradient vector
-    double *p;  // search direction vector
+    double *g_old;  		// gradient vector at previous iteration
+    double *g;  		// gradient vector
+    double *p;  		// search direction vector
+
+    void vm3(const double *m, const double *v, double *out);
+    void rodrigues_rotation(const double *upp_tr, double *out);
 
     bigint last_negative;
 };

From 5c8e81241aba49399ef221bc841ccdc249cc08c1 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 28 Jun 2019 10:49:21 -0600
Subject: [PATCH 008/237] Commit JT 062819 - modified memory allocation

---
 src/SPIN/fix_nve_spin.h      |  2 +-
 src/SPIN/min_spin_oso_cg.cpp | 90 ++++++++++++++++++++++--------------
 src/SPIN/min_spin_oso_cg.h   | 11 +++--
 3 files changed, 63 insertions(+), 40 deletions(-)

diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h
index 4800575c06..89cd617e0b 100644
--- a/src/SPIN/fix_nve_spin.h
+++ b/src/SPIN/fix_nve_spin.h
@@ -54,7 +54,7 @@ friend class PairSpin;
 
   double dtv, dtf, dts;			// velocity, force, and spin timesteps
 
-  int nlocal_max;			// max value of nlocal (for lists size)
+  int nlocal_max;			// max value of nlocal (for size of lists)
 
   int pair_spin_flag;			// magnetic pair flags
   int long_spin_flag;			// magnetic long-range flag
diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index c09d12dbc8..d6bca32a40 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -34,6 +34,7 @@
 #include "output.h"
 #include "timer.h"
 #include "error.h"
+#include "memory.h"
 #include "modify.h"
 #include "math_special.h"
 #include "math_const.h"
@@ -60,8 +61,20 @@ static const char cite_minstyle_spin_oso_cg[] =
 
 /* ---------------------------------------------------------------------- */
 
-MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp) {
+MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : 
+  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL)
+{
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg);
+  nlocal_max = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+MinSpinOSO_CG::~MinSpinOSO_CG()
+{
+  memory->destroy(g_old);
+  memory->destroy(g_cur);
+  memory->destroy(p_s);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -75,6 +88,13 @@ void MinSpinOSO_CG::init()
 
   dts = dt = update->dt;
   last_negative = update->ntimestep;
+  
+  // allocate tables
+
+  nlocal_max = atom->nlocal;
+  memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
+  memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
+  memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -134,17 +154,21 @@ void MinSpinOSO_CG::reset_vectors()
    minimization via damped spin dynamics
 ------------------------------------------------------------------------- */
 
+// g_old g_cur p_s
+
 int MinSpinOSO_CG::iterate(int maxiter)
 {
+  int nlocal = atom->nlocal;
   bigint ntimestep;
   double fmdotfm;
   int flag, flagall;
 
-  // not sure it is best place to allocate memory
-  int nlocal = atom->nlocal;
-  g = (double *) calloc(3*nlocal, sizeof(double));
-  p = (double *) calloc(3*nlocal, sizeof(double));
-  g_old = (double *) calloc(3*nlocal, sizeof(double));
+  if (nlocal_max < nlocal) {
+    nlocal_max = nlocal;
+    memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
+    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
+    memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");
+  }
 
   for (int iter = 0; iter < maxiter; iter++) {
     
@@ -211,10 +235,6 @@ int MinSpinOSO_CG::iterate(int maxiter)
     }
   }
 
-  free(p);
-  free(g);
-  free(g_old);
-
   return MAXITER;
 }
 
@@ -286,9 +306,9 @@ void MinSpinOSO_CG::calc_gradient(double dts)
 
     // calculate gradients
     
-    g[3 * i + 0] = -tdampz * dts;
-    g[3 * i + 1] = tdampy * dts;
-    g[3 * i + 2] = -tdampx * dts;
+    g_cur[3 * i + 0] = -tdampz * dts;
+    g_cur[3 * i + 1] = tdampy * dts;
+    g_cur[3 * i + 2] = -tdampx * dts;
   }
 }
 
@@ -312,15 +332,15 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
   if (iter <= 2 || iter % 5 == 0){ 	// steepest descent direction
     for (int i = 0; i < nlocal; i++) {
       for (int j = 0; j < 3; j++){
-          p[3 * i + j] = -g[3 * i + j];
-          g_old[3 * i + j] = g[3 * i + j];
+          p_s[3 * i + j] = -g_cur[3 * i + j];
+          g_old[3 * i + j] = g_cur[3 * i + j];
       }
     }
   } else { 				// conjugate direction
     for (int i = 0; i < nlocal; i++) {
       for (int j = 0; j < 3; j++){
 	g2old += g_old[3 * i + j] * g_old[3 * i + j];
-	g2 += g[3 * i + j] * g[3 * i + j];
+	g2 += g_cur[3 * i + j] * g_cur[3 * i + j];
       }
     }
 
@@ -337,8 +357,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
     
     for (int i = 0; i < nlocal; i++) {
       for (int j = 0; j < 3; j++){
-	p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j];
-	g_old[3 * i + j] = g[3 * i + j];
+	p_s[3 * i + j] = beta * p_s[3 * i + j] - g_cur[3 * i + j];
+	g_old[3 * i + j] = g_cur[3 * i + j];
       }
     }
   }
@@ -360,7 +380,7 @@ void MinSpinOSO_CG::advance_spins()
   // loop on all spins on proc.
 
   for (int i = 0; i < nlocal; i++) {
-    rodrigues_rotation(p + 3 * i, rot_mat);
+    rodrigues_rotation(p_s + 3 * i, rot_mat);
     
     // rotate spins
     
@@ -418,6 +438,8 @@ double MinSpinOSO_CG::fmnorm_sqr()
 
 void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
 {
+  double theta,A,B,D,x,y,z;
+  double s1,s2,s3,a1,a2,a3;
 
   if (fabs(upp_tr[0]) < 1.0e-40 &&
       fabs(upp_tr[1]) < 1.0e-40 &&
@@ -433,16 +455,16 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
     return;
   }
 
-  double theta = sqrt(upp_tr[0] * upp_tr[0] +
-                      upp_tr[1] * upp_tr[1] +
-                      upp_tr[2] * upp_tr[2]);
+  theta = sqrt(upp_tr[0] * upp_tr[0] +
+               upp_tr[1] * upp_tr[1] +
+               upp_tr[2] * upp_tr[2]);
 
-  double A = cos(theta);
-  double B = sin(theta);
-  double D = 1 - A;
-  double x = upp_tr[0]/theta;
-  double y = upp_tr[1]/theta;
-  double z = upp_tr[2]/theta;
+  A = cos(theta);
+  B = sin(theta);
+  D = 1 - A;
+  x = upp_tr[0]/theta;
+  y = upp_tr[1]/theta;
+  z = upp_tr[2]/theta;
 
   // diagonal elements of U
   
@@ -452,13 +474,13 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
 
   // off diagonal of U
   
-  double s1 = -y * z *D;
-  double s2 = x * z * D;
-  double s3 = -x * y * D;
+  s1 = -y * z *D;
+  s2 = x * z * D;
+  s3 = -x * y * D;
 
-  double a1 = x * B;
-  double a2 = y * B;
-  double a3 = z * B;
+  a1 = x * B;
+  a2 = y * B;
+  a3 = z * B;
 
   out[1] = s1 + a1;
   out[3] = s1 - a1;
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
index 8cff52431c..a791754836 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -28,7 +28,7 @@ class MinSpinOSO_CG : public Min {
 
 public:
     MinSpinOSO_CG(class LAMMPS *);
-    ~MinSpinOSO_CG() {}
+    virtual ~MinSpinOSO_CG();
     void init();
     void setup_style();
     int modify_param(int, char **);
@@ -43,6 +43,7 @@ public:
 private:
     // global and spin timesteps
 
+    int nlocal_max;		// max value of nlocal (for size of lists)
     double dt;
     double dts;
 
@@ -53,11 +54,11 @@ private:
     double *fmvec;		// variables for atomic dof, as 1d vector
 
     double *g_old;  		// gradient vector at previous iteration
-    double *g;  		// gradient vector
-    double *p;  		// search direction vector
+    double *g_cur;  		// current gradient vector
+    double *p_s;  		// search direction vector
 
-    void vm3(const double *m, const double *v, double *out);
-    void rodrigues_rotation(const double *upp_tr, double *out);
+    void vm3(const double *, const double *, double *);
+    void rodrigues_rotation(const double *, double *);
 
     bigint last_negative;
 };

From 61b12a09f2c3f81e520aa788721985f762d50ced Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 1 Jul 2019 08:01:11 +0000
Subject: [PATCH 009/237] added lbfgs

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 577 ++++++++++++++++++++++++++++++++
 src/SPIN/min_spin_oso_lbfgs.h   |  73 ++++
 2 files changed, 650 insertions(+)
 create mode 100644 src/SPIN/min_spin_oso_lbfgs.cpp
 create mode 100644 src/SPIN/min_spin_oso_lbfgs.h

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
new file mode 100644
index 0000000000..f0a4fcbd87
--- /dev/null
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -0,0 +1,577 @@
+/* ----------------------------------------------------------------------
+   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: Aleksei Ivanov (UI)
+                         Julien Tranchida (SNL)
+
+   Please cite the related publication:
+   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust 
+   Algorithm for the Minimisation of the Energy of Spin Systems. arXiv 
+   preprint arXiv:1904.02669.
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include "min_spin_oso_lbfgs.h"
+#include "universe.h"
+#include "atom.h"
+#include "citeme.h"
+#include "force.h"
+#include "update.h"
+#include "output.h"
+#include "timer.h"
+#include "error.h"
+#include "modify.h"
+#include "math_special.h"
+#include "math_const.h"
+
+#include <iostream>
+using namespace std;
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+static const char cite_minstyle_spin_oso_lbfgs[] =
+  "min_style spin/oso_lbfgs command:\n\n"
+  "@article{ivanov2019fast,\n"
+  "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
+  "Spin Systems},\n"
+  "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n"
+  "journal={arXiv preprint arXiv:1904.02669},\n"
+  "year={2019}\n"
+  "}\n\n";
+
+// EPS_ENERGY = minimum normalization for energy tolerance
+
+#define EPS_ENERGY 1.0e-8
+
+#define DELAYSTEP 5
+
+
+/* ---------------------------------------------------------------------- */
+
+MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : Min(lmp) {
+  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS::init()
+{
+  alpha_damp = 1.0;
+  discrete_factor = 10.0;
+  num_mem = 3;
+
+  Min::init();
+
+  dts = dt = update->dt;
+  last_negative = update->ntimestep;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS::setup_style()
+{
+  double **v = atom->v;
+  int nlocal = atom->nlocal;
+
+  // check if the atom/spin style is defined
+
+  if (!atom->sp_flag)
+    error->all(FLERR,"min/spin_oso_lbfgs requires atom/spin style");
+
+  for (int i = 0; i < nlocal; i++)
+    v[i][0] = v[i][1] = v[i][2] = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int MinSpinOSO_LBFGS::modify_param(int narg, char **arg)
+{
+  if (strcmp(arg[0],"alpha_damp") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    alpha_damp = force->numeric(FLERR,arg[1]);
+    return 2;
+  }
+  if (strcmp(arg[0],"discrete_factor") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    discrete_factor = force->numeric(FLERR,arg[1]);
+    return 2;
+  }
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   set current vector lengths and pointers
+   called after atoms have migrated
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS::reset_vectors()
+{
+  // atomic dof
+
+  // size sp is 4N vector
+  nvec = 4 * atom->nlocal;
+  if (nvec) spvec = atom->sp[0];
+
+  nvec = 3 * atom->nlocal;
+  if (nvec) fmvec = atom->fm[0];
+
+  if (nvec) xvec = atom->x[0];
+  if (nvec) fvec = atom->f[0];
+}
+
+/* ----------------------------------------------------------------------
+   minimization via damped spin dynamics
+------------------------------------------------------------------------- */
+
+int MinSpinOSO_LBFGS::iterate(int maxiter)
+{
+  bigint ntimestep;
+  double fmdotfm;
+  int flag, flagall;
+
+  // not sure it is best place to allocate memory
+  int nlocal = atom->nlocal;
+  g = (double *) calloc(3*nlocal, sizeof(double));
+  p = (double *) calloc(3*nlocal, sizeof(double));
+  g_old = (double *) calloc(3*nlocal, sizeof(double));
+  rho = (double *) calloc(num_mem, sizeof(double));
+  ds = (double **) calloc(num_mem, sizeof(double *));
+  dy = (double **) calloc(num_mem, sizeof(double *));
+  for (int k = 0; k < num_mem; k++){
+      ds[k] = (double *) calloc(3*nlocal, sizeof(double));
+      dy[k] = (double *) calloc(3*nlocal, sizeof(double));
+  }
+
+  for (int iter = 0; iter < maxiter; iter++) {
+    
+    if (timer->check_timeout(niter))
+      return TIMEOUT;
+  
+    ntimestep = ++update->ntimestep;
+    niter++;
+  
+    // optimize timestep accross processes / replicas
+    // need a force calculation for timestep optimization
+  
+    energy_force(0);
+    //  dts = evaluate_dt();
+    //  dts = 1.0;
+    calc_gradient(1.0);
+    calc_search_direction(iter);
+    advance_spins();
+  
+    eprevious = ecurrent;
+    ecurrent = energy_force(0);
+    neval++;
+
+    //// energy tolerance criterion
+    //// only check after DELAYSTEP elapsed since velocties reset to 0
+    //// sync across replicas if running multi-replica minimization
+  
+    if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
+      if (update->multireplica == 0) {
+        if (fabs(ecurrent-eprevious) <
+            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+          return ETOL;
+      } else {
+        if (fabs(ecurrent-eprevious) <
+            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+          flag = 0;
+        else flag = 1;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return ETOL;
+      }
+    }
+
+    // magnetic torque tolerance criterion
+    // sync across replicas if running multi-replica minimization
+
+    if (update->ftol > 0.0) {
+      fmdotfm = fmnorm_sqr();
+      if (update->multireplica == 0) {
+        if (fmdotfm < update->ftol*update->ftol) return FTOL;
+      } else {
+        if (fmdotfm < update->ftol*update->ftol) flag = 0;
+        else flag = 1;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return FTOL;
+      }
+    }
+
+    // output for thermo, dump, restart files
+
+    if (output->next == ntimestep) {
+      timer->stamp();
+      output->write(ntimestep);
+      timer->stamp(Timer::OUTPUT);
+    }
+  }
+
+  free(p);
+  free(g);
+  free(g_old);
+  for (int k = 0; k < num_mem; k++){
+    free(ds[k]);
+    free(dy[k]);
+  }
+  free(ds);
+  free(dy);
+  free(rho);
+
+  return MAXITER;
+}
+
+/* ----------------------------------------------------------------------
+   evaluate max timestep
+---------------------------------------------------------------------- */
+
+double MinSpinOSO_LBFGS::evaluate_dt()
+{
+  double dtmax;
+  double fmsq;
+  double fmaxsqone,fmaxsqloc,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double **fm = atom->fm;
+
+  // finding max fm on this proc.
+
+  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
+    fmaxsqone = MAX(fmaxsqone,fmsq);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqloc = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // finding max fm over all replicas, if necessary
+  // this communicator would be invalid for multiprocess replicas
+
+  fmaxsqall = fmaxsqloc;
+  if (update->multireplica == 1) {
+    fmaxsqall = fmaxsqloc;
+    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
+  }
+
+  if (fmaxsqall == 0.0)
+    error->all(FLERR,"Incorrect fmaxsqall calculation");
+
+  // define max timestep by dividing by the
+  // inverse of max frequency by discrete_factor
+
+  dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
+
+  return dtmax;
+}
+
+/* ----------------------------------------------------------------------
+   calculate gradients
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS::calc_gradient(double dts)
+{
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double tdampx, tdampy, tdampz;
+  
+  // loop on all spins on proc.
+
+  for (int i = 0; i < nlocal; i++) {
+    
+    // calc. damping torque
+    
+    tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+    tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+    tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+
+    // calculate gradients
+    
+    g[3 * i + 0] = -tdampz * dts;
+    g[3 * i + 1] = tdampy * dts;
+    g[3 * i + 2] = -tdampx * dts;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   search direction
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS::calc_search_direction(int iter)
+{
+  int nlocal = atom->nlocal;
+
+  double dyds = 0.0;
+  double sq = 0.0;
+  double yy = 0.0;
+  double yr = 0.0;
+  double beta = 0.0;
+
+  double dyds_global = 0.0;
+  double sq_global = 0.0;
+  double yy_global = 0.0;
+  double yr_global = 0.0;
+  double beta_global = 0.0;
+
+  int m_index = iter % num_mem; // memory index
+  int c_ind = 0;
+  double *q;
+  double *alpha;
+
+  q = (double *) calloc(3*nlocal, sizeof(double));
+  alpha = (double *) calloc(num_mem, sizeof(double));
+
+  // for some reason on a second iteration g_old = 0
+  // so we make two iterations as steepest descent
+  
+  if (iter == 0){ 	// steepest descent direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p[i] = -g[i];
+      g_old[i] = g[i];
+      ds[m_index][i] = 0.0;
+      dy[m_index][i] = 0.0;
+
+    }
+  } else {
+      dyds = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        ds[m_index][i] = p[i];
+        dy[m_index][i] = g[i] - g_old[i];
+        dyds += ds[m_index][i] * dy[m_index][i];
+      }
+//    MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds;
+    else rho[m_index] = 1.0e60;
+
+    // set the q vector
+
+    for (int i = 0; i < 3 * nlocal; i++) {
+      q[i] = g[i];
+    }
+
+    // loop over last m indecies
+    for(int k = num_mem - 1; k > -1; k--) {
+      // this loop should run from the newest memory to the oldest one.
+
+      c_ind = (k + m_index + 1) % num_mem;
+
+      // dot product between dg and q
+
+      sq = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        sq += ds[c_ind][i] * q[i];
+      }
+
+      // update alpha
+
+      alpha[c_ind] = rho[c_ind] * sq;
+
+      // update q
+
+      for (int i = 0; i < 3 * nlocal; i++) {
+        q[i] -= alpha[c_ind] * dy[c_ind][i];
+      }
+    }
+
+    // dot product between dg with itself
+    yy = 0.0;
+    for (int i = 0; i < 3 * nlocal; i++) {
+      yy += dy[m_index][i] * dy[m_index][i];
+    }
+
+    // calculate now search direction
+
+    if (fabs(yy) > 1.0e-60) {
+      for (int i = 0; i < 3 * nlocal; i++) {
+        p[i] = q[i] / (rho[m_index] * yy);
+      }
+    }else{
+      for (int i = 0; i < 3 * nlocal; i++) {
+        p[i] = q[i] * 1.0e60;
+      }
+    }
+
+    for (int k = 0; k < num_mem; k++){
+      // this loop should run from the oldest memory to the newest one.
+
+      if (iter < num_mem) c_ind = k;
+      else c_ind = (k + m_index + 1) % num_mem;
+
+      // dot product between p and da
+      yr = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        yr += dy[c_ind][i] * p[i];
+      }
+
+      beta = rho[c_ind] * yr;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        p[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
+      }
+    }
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p[i] = -1.0 * p[i];
+      g_old[i] = g[i];
+    }
+  }
+
+  free(q);
+  free(alpha);
+
+}
+
+/* ----------------------------------------------------------------------
+   rotation of spins along the search direction
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS::advance_spins()
+{
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double tdampx, tdampy, tdampz;
+  double rot_mat[9]; // exponential of matrix made of search direction
+  double s_new[3];
+
+  // loop on all spins on proc.
+
+  for (int i = 0; i < nlocal; i++) {
+    rodrigues_rotation(p + 3 * i, rot_mat);
+    
+    // rotate spins
+    
+    vm3(rot_mat, sp[i], s_new);
+    sp[i][0] = s_new[0];
+    sp[i][1] = s_new[1];
+    sp[i][2] = s_new[2];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute and return ||mag. torque||_2^2
+------------------------------------------------------------------------- */
+
+double MinSpinOSO_LBFGS::fmnorm_sqr()
+{
+  int nlocal = atom->nlocal;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  // calc. magnetic torques
+
+  double local_norm2_sqr = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+    ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+    tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+
+    local_norm2_sqr += tx*tx + ty*ty + tz*tz;
+  }
+
+  // no extra atom calc. for spins
+
+  if (nextra_atom)
+    error->all(FLERR,"extra atom option not available yet");
+
+  double norm2_sqr = 0.0;
+  MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
+
+  return norm2_sqr;
+}
+
+/* ----------------------------------------------------------------------
+  calculate 3x3 matrix exponential using Rodrigues' formula
+  (R. Murray, Z. Li, and S. Shankar Sastry,
+  A Mathematical Introduction to
+  Robotic Manipulation (1994), p. 28 and 30).
+  
+  upp_tr - vector x, y, z so that one calculate
+  U = exp(A) with A= [[0, x, y],
+                      [-x, 0, z],
+                      [-y, -z, 0]]
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
+{
+
+  if (fabs(upp_tr[0]) < 1.0e-40 &&
+      fabs(upp_tr[1]) < 1.0e-40 &&
+      fabs(upp_tr[2]) < 1.0e-40){
+    
+    // if upp_tr is zero, return unity matrix
+    for(int k = 0; k < 3; k++){
+      for(int m = 0; m < 3; m++){
+	if (m == k) out[3 * k + m] = 1.0;
+	else out[3 * k + m] = 0.0;
+      }
+    }
+    return;
+  }
+
+  double theta = sqrt(upp_tr[0] * upp_tr[0] +
+                      upp_tr[1] * upp_tr[1] +
+                      upp_tr[2] * upp_tr[2]);
+
+  double A = cos(theta);
+  double B = sin(theta);
+  double D = 1 - A;
+  double x = upp_tr[0]/theta;
+  double y = upp_tr[1]/theta;
+  double z = upp_tr[2]/theta;
+
+  // diagonal elements of U
+  
+  out[0] = A + z * z * D;
+  out[4] = A + y * y * D;
+  out[8] = A + x * x * D;
+
+  // off diagonal of U
+  
+  double s1 = -y * z *D;
+  double s2 = x * z * D;
+  double s3 = -x * y * D;
+
+  double a1 = x * B;
+  double a2 = y * B;
+  double a3 = z * B;
+
+  out[1] = s1 + a1;
+  out[3] = s1 - a1;
+  out[2] = s2 + a2;
+  out[6] = s2 - a2;
+  out[5] = s3 + a3;
+  out[7] = s3 - a3;
+
+}
+
+/* ----------------------------------------------------------------------
+  out = vector^T x m,
+  m -- 3x3 matrix , v -- 3-d vector
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)
+{
+  for(int i = 0; i < 3; i++){
+    out[i] *= 0.0;
+    for(int j = 0; j < 3; j++){
+      out[i] += *(m + 3 * j + i) * v[j];
+    }
+  }
+}
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
new file mode 100644
index 0000000000..0a06824382
--- /dev/null
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -0,0 +1,73 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef MINIMIZE_CLASS
+
+MinimizeStyle(spin/oso_lbfgs, MinSpinOSO_LBFGS)
+
+#else
+
+#ifndef LMP_MIN_SPIN_OSO_LBFGS_H
+#define LMP_MIN_SPIN_OSO_LBFGS_H
+
+#include "min.h"
+
+namespace LAMMPS_NS {
+
+class MinSpinOSO_LBFGS : public Min {
+
+public:
+    MinSpinOSO_LBFGS(class LAMMPS *);
+    ~MinSpinOSO_LBFGS() {}
+    void init();
+    void setup_style();
+    int modify_param(int, char **);
+    void reset_vectors();
+    int iterate(int);
+    double evaluate_dt();
+    void advance_spins();
+    double fmnorm_sqr();
+    void calc_gradient(double);
+    void calc_search_direction(int);
+
+private:
+    // global and spin timesteps
+
+    double dt;
+    double dts;
+
+    double alpha_damp;		// damping for spin minimization
+    double discrete_factor;	// factor for spin timestep evaluation
+
+    double *spvec;		// variables for atomic dof, as 1d vector
+    double *fmvec;		// variables for atomic dof, as 1d vector
+
+    double *g;  		// gradient vector
+    double *g_old;  	// gradient vector at previous step
+    double *p;  		// search direction vector
+    double **ds;  		// change in rotation matrix between two iterations, da
+    double **dy;        // change in gradients between two iterations, dg
+    double *rho;        // estimation of curvature
+    int num_mem;  // number of stored steps
+
+
+    void vm3(const double *m, const double *v, double *out);
+    void rodrigues_rotation(const double *upp_tr, double *out);
+
+    bigint last_negative;
+};
+
+}
+
+#endif
+#endif

From 89ecd5d9f9e3daa9fb62430a883e896c3c5235e1 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 1 Jul 2019 08:35:41 +0000
Subject: [PATCH 010/237] get rid off double loops in cg

---
 src/SPIN/min_spin_oso_cg.cpp | 30 +++++++++++-------------------
 1 file changed, 11 insertions(+), 19 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index d6bca32a40..0c628f7567 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -329,19 +329,15 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
   // for some reason on a second iteration g_old = 0
   // so we make two iterations as steepest descent
   
-  if (iter <= 2 || iter % 5 == 0){ 	// steepest descent direction
-    for (int i = 0; i < nlocal; i++) {
-      for (int j = 0; j < 3; j++){
-          p_s[3 * i + j] = -g_cur[3 * i + j];
-          g_old[3 * i + j] = g_cur[3 * i + j];
-      }
+  if (iter == 0 || iter % 5 == 0){ 	// steepest descent direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = -g_cur[i];
+      g_old[i] = g_cur[i];
     }
   } else { 				// conjugate direction
-    for (int i = 0; i < nlocal; i++) {
-      for (int j = 0; j < 3; j++){
-	g2old += g_old[3 * i + j] * g_old[3 * i + j];
-	g2 += g_cur[3 * i + j] * g_cur[3 * i + j];
-      }
+    for (int i = 0; i < 3 * nlocal; i++) {
+  	  g2old += g_old[i] * g_old[i];
+	  g2 += g_cur[i] * g_cur[i];
     }
 
     // now we need to collect/broadcast beta on this replica
@@ -355,11 +351,9 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
 
     // calculate conjugate direction
     
-    for (int i = 0; i < nlocal; i++) {
-      for (int j = 0; j < 3; j++){
-	p_s[3 * i + j] = beta * p_s[3 * i + j] - g_cur[3 * i + j];
-	g_old[3 * i + j] = g_cur[3 * i + j];
-      }
+    for (int i = 0; i < 3 * nlocal; i++) {
+  	  p_s[i] = beta * p_s[i] - g_cur[i];
+	  g_old[i] = g_cur[i];
     }
   }
 }
@@ -385,9 +379,7 @@ void MinSpinOSO_CG::advance_spins()
     // rotate spins
     
     vm3(rot_mat, sp[i], s_new);
-    sp[i][0] = s_new[0];
-    sp[i][1] = s_new[1];
-    sp[i][2] = s_new[2];
+    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
   }
 }
 

From 0f2997533a258ca0869c57ca3c67b309b1d538d7 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 1 Jul 2019 08:36:44 +0000
Subject: [PATCH 011/237] get rid off double loops in cg

---
 src/SPIN/min_spin_oso_cg.cpp | 29 ++++++++++-------------------
 1 file changed, 10 insertions(+), 19 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index d6bca32a40..5ea5ad8b6d 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -326,22 +326,15 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
   double g2_global= 0.0;
   double g2old_global= 0.0;
 
-  // for some reason on a second iteration g_old = 0
-  // so we make two iterations as steepest descent
-  
-  if (iter <= 2 || iter % 5 == 0){ 	// steepest descent direction
-    for (int i = 0; i < nlocal; i++) {
-      for (int j = 0; j < 3; j++){
-          p_s[3 * i + j] = -g_cur[3 * i + j];
-          g_old[3 * i + j] = g_cur[3 * i + j];
-      }
+  if (iter == 0 || iter % 5 == 0){ 	// steepest descent direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = -g_cur[i];
+      g_old[i] = g_cur[i];
     }
   } else { 				// conjugate direction
-    for (int i = 0; i < nlocal; i++) {
-      for (int j = 0; j < 3; j++){
-	g2old += g_old[3 * i + j] * g_old[3 * i + j];
-	g2 += g_cur[3 * i + j] * g_cur[3 * i + j];
-      }
+    for (int i = 0; i < 3 * nlocal; i++) {
+  	  g2old += g_old[i] * g_old[i];
+	  g2 += g_cur[i] * g_cur[i];
     }
 
     // now we need to collect/broadcast beta on this replica
@@ -355,11 +348,9 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
 
     // calculate conjugate direction
     
-    for (int i = 0; i < nlocal; i++) {
-      for (int j = 0; j < 3; j++){
-	p_s[3 * i + j] = beta * p_s[3 * i + j] - g_cur[3 * i + j];
-	g_old[3 * i + j] = g_cur[3 * i + j];
-      }
+    for (int i = 0; i < 3 * nlocal; i++) {
+  	  p_s[i] = beta * p_s[i] - g_cur[i];
+	  g_old[i] = g_cur[i];
     }
   }
 }

From 5f74f6ddfa9aac318a00c17e1afd59f5d3438f15 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 1 Jul 2019 08:38:44 +0000
Subject: [PATCH 012/237] delete irrelevant comment

---
 src/SPIN/min_spin_oso_cg.cpp | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 0c628f7567..4449832f54 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -326,9 +326,6 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
   double g2_global= 0.0;
   double g2old_global= 0.0;
 
-  // for some reason on a second iteration g_old = 0
-  // so we make two iterations as steepest descent
-  
   if (iter == 0 || iter % 5 == 0){ 	// steepest descent direction
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = -g_cur[i];

From 6a2a4d5cfb00c51de71e4f59288a73b739cb2da9 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 1 Jul 2019 08:58:31 +0000
Subject: [PATCH 013/237] parallelisation of lbfgs

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 23 +++++++++++++----------
 1 file changed, 13 insertions(+), 10 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index f0a4fcbd87..f21245899b 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -356,8 +356,8 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
         dy[m_index][i] = g[i] - g_old[i];
         dyds += ds[m_index][i] * dy[m_index][i];
       }
-//    MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
-    if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds;
+    MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
     else rho[m_index] = 1.0e60;
 
     // set the q vector
@@ -378,10 +378,11 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       for (int i = 0; i < 3 * nlocal; i++) {
         sq += ds[c_ind][i] * q[i];
       }
+      MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
 
       // update alpha
 
-      alpha[c_ind] = rho[c_ind] * sq;
+      alpha[c_ind] = rho[c_ind] * sq_global;
 
       // update q
 
@@ -395,12 +396,13 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
     for (int i = 0; i < 3 * nlocal; i++) {
       yy += dy[m_index][i] * dy[m_index][i];
     }
+    MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
 
-    // calculate now search direction
+      // calculate now search direction
 
-    if (fabs(yy) > 1.0e-60) {
+    if (fabs(yy_global) > 1.0e-60) {
       for (int i = 0; i < 3 * nlocal; i++) {
-        p[i] = q[i] / (rho[m_index] * yy);
+        p[i] = q[i] / (rho[m_index] * yy_global);
       }
     }else{
       for (int i = 0; i < 3 * nlocal; i++) {
@@ -419,8 +421,9 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       for (int i = 0; i < 3 * nlocal; i++) {
         yr += dy[c_ind][i] * p[i];
       }
+      MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
 
-      beta = rho[c_ind] * yr;
+      beta = rho[c_ind] * yr_global;
       for (int i = 0; i < 3 * nlocal; i++) {
         p[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
       }
@@ -514,7 +517,7 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
   if (fabs(upp_tr[0]) < 1.0e-40 &&
       fabs(upp_tr[1]) < 1.0e-40 &&
       fabs(upp_tr[2]) < 1.0e-40){
-    
+
     // if upp_tr is zero, return unity matrix
     for(int k = 0; k < 3; k++){
       for(int m = 0; m < 3; m++){
@@ -537,13 +540,13 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
   double z = upp_tr[2]/theta;
 
   // diagonal elements of U
-  
+
   out[0] = A + z * z * D;
   out[4] = A + y * y * D;
   out[8] = A + x * x * D;
 
   // off diagonal of U
-  
+
   double s1 = -y * z *D;
   double s2 = x * z * D;
   double s3 = -x * y * D;

From 0a0e85ac46b335e0df5242ee1b635a39adddc1a1 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 1 Jul 2019 09:03:17 +0000
Subject: [PATCH 014/237] rodr. rot. as in cg

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 38 +++++++++++++++++----------------
 1 file changed, 20 insertions(+), 18 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index f21245899b..d200e07f4a 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -513,6 +513,8 @@ double MinSpinOSO_LBFGS::fmnorm_sqr()
 
 void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
 {
+  double theta,A,B,D,x,y,z;
+  double s1,s2,s3,a1,a2,a3;
 
   if (fabs(upp_tr[0]) < 1.0e-40 &&
       fabs(upp_tr[1]) < 1.0e-40 &&
@@ -521,23 +523,23 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
     // if upp_tr is zero, return unity matrix
     for(int k = 0; k < 3; k++){
       for(int m = 0; m < 3; m++){
-	if (m == k) out[3 * k + m] = 1.0;
-	else out[3 * k + m] = 0.0;
-      }
+    if (m == k) out[3 * k + m] = 1.0;
+    else out[3 * k + m] = 0.0;
+        }
     }
     return;
   }
 
-  double theta = sqrt(upp_tr[0] * upp_tr[0] +
-                      upp_tr[1] * upp_tr[1] +
-                      upp_tr[2] * upp_tr[2]);
+  theta = sqrt(upp_tr[0] * upp_tr[0] +
+               upp_tr[1] * upp_tr[1] +
+               upp_tr[2] * upp_tr[2]);
 
-  double A = cos(theta);
-  double B = sin(theta);
-  double D = 1 - A;
-  double x = upp_tr[0]/theta;
-  double y = upp_tr[1]/theta;
-  double z = upp_tr[2]/theta;
+  A = cos(theta);
+  B = sin(theta);
+  D = 1 - A;
+  x = upp_tr[0]/theta;
+  y = upp_tr[1]/theta;
+  z = upp_tr[2]/theta;
 
   // diagonal elements of U
 
@@ -547,13 +549,13 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
 
   // off diagonal of U
 
-  double s1 = -y * z *D;
-  double s2 = x * z * D;
-  double s3 = -x * y * D;
+  s1 = -y * z *D;
+  s2 = x * z * D;
+  s3 = -x * y * D;
 
-  double a1 = x * B;
-  double a2 = y * B;
-  double a3 = z * B;
+  a1 = x * B;
+  a2 = y * B;
+  a3 = z * B;
 
   out[1] = s1 + a1;
   out[3] = s1 - a1;

From 1d64d78f240b3bc8a26872ba1cb78b5a83772b45 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 1 Jul 2019 09:40:14 +0000
Subject: [PATCH 015/237] handle memory in a right way

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 93 ++++++++++++++++++---------------
 1 file changed, 52 insertions(+), 41 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index d200e07f4a..1143786d73 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -34,13 +34,11 @@
 #include "output.h"
 #include "timer.h"
 #include "error.h"
+#include "memory.h"
 #include "modify.h"
 #include "math_special.h"
 #include "math_const.h"
 
-#include <iostream>
-using namespace std;
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -63,8 +61,23 @@ static const char cite_minstyle_spin_oso_lbfgs[] =
 
 /* ---------------------------------------------------------------------- */
 
-MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : Min(lmp) {
+MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
+  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL)
+{
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs);
+  nlocal_max = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+MinSpinOSO_LBFGS::~MinSpinOSO_LBFGS()
+{
+    memory->destroy(g_old);
+    memory->destroy(g_cur);
+    memory->destroy(p_s);
+    memory->destroy(ds);
+    memory->destroy(dy);
+    memory->destroy(rho);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -79,6 +92,17 @@ void MinSpinOSO_LBFGS::init()
 
   dts = dt = update->dt;
   last_negative = update->ntimestep;
+
+  // allocate tables
+
+  nlocal_max = atom->nlocal;
+  memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old");
+  memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur");
+  memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s");
+  memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho");
+  memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds");
+  memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy");
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -140,21 +164,19 @@ void MinSpinOSO_LBFGS::reset_vectors()
 
 int MinSpinOSO_LBFGS::iterate(int maxiter)
 {
+  int nlocal = atom->nlocal;
   bigint ntimestep;
   double fmdotfm;
   int flag, flagall;
 
-  // not sure it is best place to allocate memory
-  int nlocal = atom->nlocal;
-  g = (double *) calloc(3*nlocal, sizeof(double));
-  p = (double *) calloc(3*nlocal, sizeof(double));
-  g_old = (double *) calloc(3*nlocal, sizeof(double));
-  rho = (double *) calloc(num_mem, sizeof(double));
-  ds = (double **) calloc(num_mem, sizeof(double *));
-  dy = (double **) calloc(num_mem, sizeof(double *));
-  for (int k = 0; k < num_mem; k++){
-      ds[k] = (double *) calloc(3*nlocal, sizeof(double));
-      dy[k] = (double *) calloc(3*nlocal, sizeof(double));
+  if (nlocal_max < nlocal) {
+    nlocal_max = nlocal;
+    memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
+    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
+    memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");
+    memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho");
+    memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds");
+    memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy");
   }
 
   for (int iter = 0; iter < maxiter; iter++) {
@@ -222,17 +244,6 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
     }
   }
 
-  free(p);
-  free(g);
-  free(g_old);
-  for (int k = 0; k < num_mem; k++){
-    free(ds[k]);
-    free(dy[k]);
-  }
-  free(ds);
-  free(dy);
-  free(rho);
-
   return MAXITER;
 }
 
@@ -304,9 +315,9 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts)
 
     // calculate gradients
     
-    g[3 * i + 0] = -tdampz * dts;
-    g[3 * i + 1] = tdampy * dts;
-    g[3 * i + 2] = -tdampx * dts;
+    g_cur[3 * i + 0] = -tdampz * dts;
+    g_cur[3 * i + 1] = tdampy * dts;
+    g_cur[3 * i + 2] = -tdampx * dts;
   }
 }
 
@@ -343,8 +354,8 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
   
   if (iter == 0){ 	// steepest descent direction
     for (int i = 0; i < 3 * nlocal; i++) {
-      p[i] = -g[i];
-      g_old[i] = g[i];
+      p_s[i] = -g_cur[i];
+      g_old[i] = g_cur[i];
       ds[m_index][i] = 0.0;
       dy[m_index][i] = 0.0;
 
@@ -352,8 +363,8 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
   } else {
       dyds = 0.0;
       for (int i = 0; i < 3 * nlocal; i++) {
-        ds[m_index][i] = p[i];
-        dy[m_index][i] = g[i] - g_old[i];
+        ds[m_index][i] = p_s[i];
+        dy[m_index][i] = g_cur[i] - g_old[i];
         dyds += ds[m_index][i] * dy[m_index][i];
       }
     MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
@@ -363,7 +374,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
     // set the q vector
 
     for (int i = 0; i < 3 * nlocal; i++) {
-      q[i] = g[i];
+      q[i] = g_cur[i];
     }
 
     // loop over last m indecies
@@ -402,11 +413,11 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
 
     if (fabs(yy_global) > 1.0e-60) {
       for (int i = 0; i < 3 * nlocal; i++) {
-        p[i] = q[i] / (rho[m_index] * yy_global);
+        p_s[i] = q[i] / (rho[m_index] * yy_global);
       }
     }else{
       for (int i = 0; i < 3 * nlocal; i++) {
-        p[i] = q[i] * 1.0e60;
+        p_s[i] = q[i] * 1.0e60;
       }
     }
 
@@ -419,18 +430,18 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       // dot product between p and da
       yr = 0.0;
       for (int i = 0; i < 3 * nlocal; i++) {
-        yr += dy[c_ind][i] * p[i];
+        yr += dy[c_ind][i] * p_s[i];
       }
       MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
 
       beta = rho[c_ind] * yr_global;
       for (int i = 0; i < 3 * nlocal; i++) {
-        p[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
+        p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
       }
     }
     for (int i = 0; i < 3 * nlocal; i++) {
-      p[i] = -1.0 * p[i];
-      g_old[i] = g[i];
+      p_s[i] = -1.0 * p_s[i];
+      g_old[i] = g_cur[i];
     }
   }
 
@@ -455,7 +466,7 @@ void MinSpinOSO_LBFGS::advance_spins()
   // loop on all spins on proc.
 
   for (int i = 0; i < nlocal; i++) {
-    rodrigues_rotation(p + 3 * i, rot_mat);
+    rodrigues_rotation(p_s + 3 * i, rot_mat);
     
     // rotate spins
     

From 56c34e42670b7b2c079d462e480f17afe4508cb1 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 1 Jul 2019 09:41:34 +0000
Subject: [PATCH 016/237] merge memory alloc for lbfgs

---
 src/SPIN/min_spin_oso_lbfgs.h | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index 0a06824382..3aa326142c 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -28,7 +28,7 @@ class MinSpinOSO_LBFGS : public Min {
 
 public:
     MinSpinOSO_LBFGS(class LAMMPS *);
-    ~MinSpinOSO_LBFGS() {}
+    virtual ~MinSpinOSO_LBFGS();
     void init();
     void setup_style();
     int modify_param(int, char **);
@@ -43,6 +43,7 @@ public:
 private:
     // global and spin timesteps
 
+    int nlocal_max;		// max value of nlocal (for size of lists)
     double dt;
     double dts;
 
@@ -52,9 +53,9 @@ private:
     double *spvec;		// variables for atomic dof, as 1d vector
     double *fmvec;		// variables for atomic dof, as 1d vector
 
-    double *g;  		// gradient vector
+    double *g_cur;  	// current gradient vector
     double *g_old;  	// gradient vector at previous step
-    double *p;  		// search direction vector
+    double *p_s;  		// search direction vector
     double **ds;  		// change in rotation matrix between two iterations, da
     double **dy;        // change in gradients between two iterations, dg
     double *rho;        // estimation of curvature

From 924c610ebe69ae10656cd9ba70cc05f2723c900f Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 1 Jul 2019 09:45:05 +0000
Subject: [PATCH 017/237] use for loop

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 1143786d73..f3643168a4 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -471,9 +471,7 @@ void MinSpinOSO_LBFGS::advance_spins()
     // rotate spins
     
     vm3(rot_mat, sp[i], s_new);
-    sp[i][0] = s_new[0];
-    sp[i][1] = s_new[1];
-    sp[i][2] = s_new[2];
+    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
   }
 }
 

From 398f33d4072576e9237744f95709982c1e6c895a Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Tue, 2 Jul 2019 16:36:06 +0000
Subject: [PATCH 018/237] added cubic line search

---
 src/SPIN/min_spin_oso_lbfgs_ls.cpp | 717 +++++++++++++++++++++++++++++
 src/SPIN/min_spin_oso_lbfgs_ls.h   |  84 ++++
 2 files changed, 801 insertions(+)
 create mode 100644 src/SPIN/min_spin_oso_lbfgs_ls.cpp
 create mode 100644 src/SPIN/min_spin_oso_lbfgs_ls.h

diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
new file mode 100644
index 0000000000..f054755129
--- /dev/null
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
@@ -0,0 +1,717 @@
+/* ----------------------------------------------------------------------
+   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: Aleksei Ivanov (UI)
+                         Julien Tranchida (SNL)
+
+   Please cite the related publication:
+   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust 
+   Algorithm for the Minimisation of the Energy of Spin Systems. arXiv 
+   preprint arXiv:1904.02669.
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include "min_spin_oso_lbfgs_ls.h"
+#include "universe.h"
+#include "atom.h"
+#include "citeme.h"
+#include "force.h"
+#include "update.h"
+#include "output.h"
+#include "timer.h"
+#include "error.h"
+#include "memory.h"
+#include "modify.h"
+#include "math_special.h"
+#include "math_const.h"
+#include <iostream>
+
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+static const char cite_minstyle_spin_oso_lbfgs_ls[] =
+  "min_style spin/oso_lbfgs_ls command:\n\n"
+  "@article{ivanov2019fast,\n"
+  "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
+  "Spin Systems},\n"
+  "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n"
+  "journal={arXiv preprint arXiv:1904.02669},\n"
+  "year={2019}\n"
+  "}\n\n";
+
+// EPS_ENERGY = minimum normalization for energy tolerance
+
+#define EPS_ENERGY 1.0e-8
+
+#define DELAYSTEP 5
+
+
+/* ---------------------------------------------------------------------- */
+
+MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) :
+  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs_ls);
+  nlocal_max = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+MinSpinOSO_LBFGS_LS::~MinSpinOSO_LBFGS_LS()
+{
+    memory->destroy(g_old);
+    memory->destroy(g_cur);
+    memory->destroy(p_s);
+    memory->destroy(ds);
+    memory->destroy(dy);
+    memory->destroy(rho);
+    memory->destroy(sp_copy);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS_LS::init()
+{
+  alpha_damp = 1.0;
+  discrete_factor = 10.0;
+  num_mem = 3;
+  der_e_cur = 0.0;
+  der_e_pr = 0.0;
+  use_line_search = 1;
+
+  Min::init();
+
+  dts = dt = update->dt;
+  last_negative = update->ntimestep;
+
+  // allocate tables
+
+  nlocal_max = atom->nlocal;
+  memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old");
+  memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur");
+  memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s");
+  memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
+  memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
+  memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
+  memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS_LS::setup_style()
+{
+  double **v = atom->v;
+  int nlocal = atom->nlocal;
+
+  // check if the atom/spin style is defined
+
+  if (!atom->sp_flag)
+    error->all(FLERR,"min/spin_oso_lbfgs_ls requires atom/spin style");
+
+  for (int i = 0; i < nlocal; i++)
+    v[i][0] = v[i][1] = v[i][2] = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg)
+{
+  if (strcmp(arg[0],"alpha_damp") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    alpha_damp = force->numeric(FLERR,arg[1]);
+    return 2;
+  }
+  if (strcmp(arg[0],"discrete_factor") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    discrete_factor = force->numeric(FLERR,arg[1]);
+    return 2;
+  }
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   set current vector lengths and pointers
+   called after atoms have migrated
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS_LS::reset_vectors()
+{
+  // atomic dof
+
+  // size sp is 4N vector
+  nvec = 4 * atom->nlocal;
+  if (nvec) spvec = atom->sp[0];
+
+  nvec = 3 * atom->nlocal;
+  if (nvec) fmvec = atom->fm[0];
+
+  if (nvec) xvec = atom->x[0];
+  if (nvec) fvec = atom->f[0];
+}
+
+/* ----------------------------------------------------------------------
+   minimization via damped spin dynamics
+------------------------------------------------------------------------- */
+
+int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
+{
+  int nlocal = atom->nlocal;
+  bigint ntimestep;
+  double fmdotfm;
+  int flag, flagall;
+  double **sp = atom->sp;
+
+  if (nlocal_max < nlocal) {
+    nlocal_max = nlocal;
+    memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old");
+    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur");
+    memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s");
+    memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
+    memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
+    memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
+    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
+  }
+
+
+  for (int iter = 0; iter < maxiter; iter++) {
+    
+    if (timer->check_timeout(niter))
+      return TIMEOUT;
+  
+    ntimestep = ++update->ntimestep;
+    niter++;
+  
+    // optimize timestep accross processes / replicas
+    // need a force calculation for timestep optimization
+
+    if (iter == 0){
+        ecurrent = energy_force(0);
+        calc_gradient(1.0);
+        neval++;
+    }else{
+    }
+    calc_search_direction(iter);
+
+    if (use_line_search) {
+      der_e_cur = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        der_e_cur += g_cur[i] * p_s[i];
+      }
+    }
+
+    if (use_line_search){
+      // here we need to do line search
+      for (int i = 0; i < nlocal; i++) {
+        for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j];
+      }
+      eprevious = ecurrent;
+      der_e_pr = der_e_cur;
+
+      calc_and_make_step(0.0, 1.0, 0);
+    }
+    else{
+      advance_spins();
+      eprevious = ecurrent;
+      ecurrent = energy_force(0);
+      neval++;
+    }
+
+    //// energy tolerance criterion
+    //// only check after DELAYSTEP elapsed since velocties reset to 0
+    //// sync across replicas if running multi-replica minimization
+  
+    if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
+      if (update->multireplica == 0) {
+        if (fabs(ecurrent-eprevious) <
+            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+          return ETOL;
+      } else {
+        if (fabs(ecurrent-eprevious) <
+            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+          flag = 0;
+        else flag = 1;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return ETOL;
+      }
+    }
+
+    // magnetic torque tolerance criterion
+    // sync across replicas if running multi-replica minimization
+
+    if (update->ftol > 0.0) {
+      fmdotfm = fmnorm_sqr();
+      if (update->multireplica == 0) {
+        if (fmdotfm < update->ftol*update->ftol) return FTOL;
+      } else {
+        if (fmdotfm < update->ftol*update->ftol) flag = 0;
+        else flag = 1;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return FTOL;
+      }
+    }
+
+    // output for thermo, dump, restart files
+
+    if (output->next == ntimestep) {
+      timer->stamp();
+      output->write(ntimestep);
+      timer->stamp(Timer::OUTPUT);
+    }
+  }
+
+  return MAXITER;
+}
+
+/* ----------------------------------------------------------------------
+   evaluate max timestep
+---------------------------------------------------------------------- */
+
+double MinSpinOSO_LBFGS_LS::evaluate_dt()
+{
+  double dtmax;
+  double fmsq;
+  double fmaxsqone,fmaxsqloc,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double **fm = atom->fm;
+
+  // finding max fm on this proc.
+
+  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
+    fmaxsqone = MAX(fmaxsqone,fmsq);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqloc = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // finding max fm over all replicas, if necessary
+  // this communicator would be invalid for multiprocess replicas
+
+  fmaxsqall = fmaxsqloc;
+  if (update->multireplica == 1) {
+    fmaxsqall = fmaxsqloc;
+    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
+  }
+
+  if (fmaxsqall == 0.0)
+    error->all(FLERR,"Incorrect fmaxsqall calculation");
+
+  // define max timestep by dividing by the
+  // inverse of max frequency by discrete_factor
+
+  dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
+
+  return dtmax;
+}
+
+/* ----------------------------------------------------------------------
+   calculate gradients
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)
+{
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double tdampx, tdampy, tdampz;
+  
+  // loop on all spins on proc.
+
+  for (int i = 0; i < nlocal; i++) {
+    
+    // calc. damping torque
+    
+    tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+    tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+    tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+
+    // calculate gradients
+    
+    g_cur[3 * i + 0] = -tdampz * dts;
+    g_cur[3 * i + 1] = tdampy * dts;
+    g_cur[3 * i + 2] = -tdampx * dts;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   search direction
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
+{
+  int nlocal = atom->nlocal;
+
+  double dyds = 0.0;
+  double sq = 0.0;
+  double yy = 0.0;
+  double yr = 0.0;
+  double beta = 0.0;
+
+  double dyds_global = 0.0;
+  double sq_global = 0.0;
+  double yy_global = 0.0;
+  double yr_global = 0.0;
+  double beta_global = 0.0;
+
+  int m_index = iter % num_mem; // memory index
+  int c_ind = 0;
+  double *q;
+  double *alpha;
+
+  q = (double *) calloc(3*nlocal, sizeof(double));
+  alpha = (double *) calloc(num_mem, sizeof(double));
+
+  // for some reason on a second iteration g_old = 0
+  // so we make two iterations as steepest descent
+  
+  if (iter == 0){ 	// steepest descent direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = -g_cur[i];
+      g_old[i] = g_cur[i];
+      ds[m_index][i] = 0.0;
+      dy[m_index][i] = 0.0;
+
+    }
+  } else {
+      dyds = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        ds[m_index][i] = p_s[i];
+        dy[m_index][i] = g_cur[i] - g_old[i];
+        dyds += ds[m_index][i] * dy[m_index][i];
+      }
+    MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
+    else rho[m_index] = 1.0e60;
+
+    // set the q vector
+
+    for (int i = 0; i < 3 * nlocal; i++) {
+      q[i] = g_cur[i];
+    }
+
+    // loop over last m indecies
+    for(int k = num_mem - 1; k > -1; k--) {
+      // this loop should run from the newest memory to the oldest one.
+
+      c_ind = (k + m_index + 1) % num_mem;
+
+      // dot product between dg and q
+
+      sq = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        sq += ds[c_ind][i] * q[i];
+      }
+      MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
+
+      // update alpha
+
+      alpha[c_ind] = rho[c_ind] * sq_global;
+
+      // update q
+
+      for (int i = 0; i < 3 * nlocal; i++) {
+        q[i] -= alpha[c_ind] * dy[c_ind][i];
+      }
+    }
+
+    // dot product between dg with itself
+    yy = 0.0;
+    for (int i = 0; i < 3 * nlocal; i++) {
+      yy += dy[m_index][i] * dy[m_index][i];
+    }
+    MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
+
+      // calculate now search direction
+
+    if (fabs(yy_global) > 1.0e-60) {
+      for (int i = 0; i < 3 * nlocal; i++) {
+        p_s[i] = q[i] / (rho[m_index] * yy_global);
+      }
+    }else{
+      for (int i = 0; i < 3 * nlocal; i++) {
+        p_s[i] = q[i] * 1.0e60;
+      }
+    }
+
+    for (int k = 0; k < num_mem; k++){
+      // this loop should run from the oldest memory to the newest one.
+
+      if (iter < num_mem) c_ind = k;
+      else c_ind = (k + m_index + 1) % num_mem;
+
+      // dot product between p and da
+      yr = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        yr += dy[c_ind][i] * p_s[i];
+      }
+      MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
+
+      beta = rho[c_ind] * yr_global;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
+      }
+    }
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = -1.0 * p_s[i];
+      g_old[i] = g_cur[i];
+    }
+  }
+
+  free(q);
+  free(alpha);
+
+}
+
+/* ----------------------------------------------------------------------
+   rotation of spins along the search direction
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS_LS::advance_spins()
+{
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double tdampx, tdampy, tdampz;
+  double rot_mat[9]; // exponential of matrix made of search direction
+  double s_new[3];
+
+  // loop on all spins on proc.
+
+  for (int i = 0; i < nlocal; i++) {
+    rodrigues_rotation(p_s + 3 * i, rot_mat);
+    
+    // rotate spins
+    
+    vm3(rot_mat, sp[i], s_new);
+    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute and return ||mag. torque||_2^2
+------------------------------------------------------------------------- */
+
+double MinSpinOSO_LBFGS_LS::fmnorm_sqr()
+{
+  int nlocal = atom->nlocal;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  // calc. magnetic torques
+
+  double local_norm2_sqr = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+    ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+    tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+
+    local_norm2_sqr += tx*tx + ty*ty + tz*tz;
+  }
+
+  // no extra atom calc. for spins
+
+  if (nextra_atom)
+    error->all(FLERR,"extra atom option not available yet");
+
+  double norm2_sqr = 0.0;
+  MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
+
+  return norm2_sqr;
+}
+
+/* ----------------------------------------------------------------------
+  calculate 3x3 matrix exponential using Rodrigues' formula
+  (R. Murray, Z. Li, and S. Shankar Sastry,
+  A Mathematical Introduction to
+  Robotic Manipulation (1994), p. 28 and 30).
+  
+  upp_tr - vector x, y, z so that one calculate
+  U = exp(A) with A= [[0, x, y],
+                      [-x, 0, z],
+                      [-y, -z, 0]]
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS_LS::rodrigues_rotation(const double *upp_tr, double *out)
+{
+  double theta,A,B,D,x,y,z;
+  double s1,s2,s3,a1,a2,a3;
+
+  if (fabs(upp_tr[0]) < 1.0e-40 &&
+      fabs(upp_tr[1]) < 1.0e-40 &&
+      fabs(upp_tr[2]) < 1.0e-40){
+
+    // if upp_tr is zero, return unity matrix
+    for(int k = 0; k < 3; k++){
+      for(int m = 0; m < 3; m++){
+    if (m == k) out[3 * k + m] = 1.0;
+    else out[3 * k + m] = 0.0;
+        }
+    }
+    return;
+  }
+
+  theta = sqrt(upp_tr[0] * upp_tr[0] +
+               upp_tr[1] * upp_tr[1] +
+               upp_tr[2] * upp_tr[2]);
+
+  A = cos(theta);
+  B = sin(theta);
+  D = 1 - A;
+  x = upp_tr[0]/theta;
+  y = upp_tr[1]/theta;
+  z = upp_tr[2]/theta;
+
+  // diagonal elements of U
+
+  out[0] = A + z * z * D;
+  out[4] = A + y * y * D;
+  out[8] = A + x * x * D;
+
+  // off diagonal of U
+
+  s1 = -y * z *D;
+  s2 = x * z * D;
+  s3 = -x * y * D;
+
+  a1 = x * B;
+  a2 = y * B;
+  a3 = z * B;
+
+  out[1] = s1 + a1;
+  out[3] = s1 - a1;
+  out[2] = s2 + a2;
+  out[6] = s2 - a2;
+  out[5] = s3 + a3;
+  out[7] = s3 - a3;
+
+}
+
+/* ----------------------------------------------------------------------
+  out = vector^T x m,
+  m -- 3x3 matrix , v -- 3-d vector
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out)
+{
+  for(int i = 0; i < 3; i++){
+    out[i] *= 0.0;
+    for(int j = 0; j < 3; j++){
+      out[i] += *(m + 3 * j + i) * v[j];
+    }
+  }
+}
+
+
+void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
+{
+    double p_scaled[3];
+    int nlocal = atom->nlocal;
+    double rot_mat[9]; // exponential of matrix made of search direction
+    double s_new[3];
+    double **sp = atom->sp;
+
+    for (int i = 0; i < nlocal; i++) {
+
+        // scale the search direction
+
+        for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
+
+        // calculate rotation matrix
+
+        rodrigues_rotation(p_scaled, rot_mat);
+
+        // rotate spins
+
+        vm3(rot_mat, sp[i], s_new);
+        for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
+    }
+
+    ecurrent = energy_force(0);
+    calc_gradient(1.0);
+    neval++;
+    der_e_cur = 0.0;
+    for (int i = 0; i < 3 * nlocal; i++) {
+        der_e_cur += g_cur[i] * p_s[i];
+    }
+    energy_and_der[0] = ecurrent;
+    energy_and_der[1] = der_e_cur;
+}
+
+
+int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
+{
+    double e_and_d[2] = {0.0, 0.0};
+    double alpha, c1, c2, c3;
+    double **sp = atom->sp;
+    int nlocal = atom->nlocal;
+
+    make_step(b, e_and_d);
+    ecurrent = e_and_d[0];
+    der_e_cur = e_and_d[1];
+    index++;
+
+    if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){
+
+        for (int i = 0; i < 3 * nlocal; i++) {
+            p_s[i] = b * p_s[i];
+        }
+        return 1;
+    }
+    else{
+        double r, f0, f1, df0, df1;
+        r = b - a;
+        f0 = eprevious;
+        f1 = ecurrent;
+        df0 = der_e_pr;
+        df1 = der_e_cur;
+
+        c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
+        c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
+        c3 = df0;
+
+        alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
+        if (alpha < 0.0) alpha = r/2.0;
+
+        for (int i = 0; i < nlocal; i++) {
+            for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
+        }
+        calc_and_make_step(0.0, alpha, index);
+    }
+
+    return 0;
+
+}
+
+
+int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
+
+    double eps = 1.0e-6;
+    double delta = 0.1;
+    double sigma = 0.9;
+
+    if ((phi_j <= phi_0 + eps * fabs(phi_0)) &&
+        ((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0))
+        return 1;
+    else
+        return 0;
+}
diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h
new file mode 100644
index 0000000000..3e0e608ecb
--- /dev/null
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.h
@@ -0,0 +1,84 @@
+/* -*- 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 MINIMIZE_CLASS
+
+MinimizeStyle(spin/oso_lbfgs_ls, MinSpinOSO_LBFGS_LS)
+
+#else
+
+#ifndef LMP_MIN_SPIN_OSO_LBFGS_LS_H
+#define LMP_MIN_SPIN_OSO_LBFGS_LS_H
+
+#include "min.h"
+
+namespace LAMMPS_NS {
+
+class MinSpinOSO_LBFGS_LS : public Min {
+
+public:
+    MinSpinOSO_LBFGS_LS(class LAMMPS *);
+    virtual ~MinSpinOSO_LBFGS_LS();
+    void init();
+    void setup_style();
+    int modify_param(int, char **);
+    void reset_vectors();
+    int iterate(int);
+    double evaluate_dt();
+    void advance_spins();
+    double fmnorm_sqr();
+    void calc_gradient(double);
+    void calc_search_direction(int);
+
+private:
+    // global and spin timesteps
+
+    int nlocal_max;		// max value of nlocal (for size of lists)
+    double dt;
+    double dts;
+
+    double alpha_damp;		// damping for spin minimization
+    double discrete_factor;	// factor for spin timestep evaluation
+
+    double *spvec;		// variables for atomic dof, as 1d vector
+    double *fmvec;		// variables for atomic dof, as 1d vector
+
+    double *g_cur;  	// current gradient vector
+    double *g_old;  	// gradient vector at previous step
+    double *p_s;  		// search direction vector
+    double **ds;  		// change in rotation matrix between two iterations, da
+    double **dy;        // change in gradients between two iterations, dg
+    double *rho;        // estimation of curvature
+    double **sp_copy;   // copy of the spins
+
+    int num_mem;        // number of stored steps
+
+    double der_e_cur;   // current derivative along search dir.
+    double der_e_pr;    // previous derivative along search dir.
+
+    int use_line_search; // use line search or not.
+
+
+    void vm3(const double *, const double *, double *);
+    void rodrigues_rotation(const double *, double *);
+    int calc_and_make_step(double, double, int);
+    int awc(double, double, double, double);
+    void make_step(double, double *);
+
+    bigint last_negative;
+};
+
+}
+
+#endif
+#endif

From ee8d3ced31fb88bc0356fd55e52053106495ad0a Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Tue, 2 Jul 2019 16:39:27 +0000
Subject: [PATCH 019/237] change cg to lbfgs in oso_lbfgs

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

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index f3643168a4..2283a55e51 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -171,9 +171,9 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
 
   if (nlocal_max < nlocal) {
     nlocal_max = nlocal;
-    memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
-    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
-    memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");
+    memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old");
+    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur");
+    memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s");
     memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho");
     memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds");
     memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy");

From fd5bc857b24f3d62944c45f0d55542deba473aeb Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Tue, 2 Jul 2019 17:03:15 +0000
Subject: [PATCH 020/237] calculate energy in the beginning only once

---
 src/SPIN/min_spin.cpp           | 2 +-
 src/SPIN/min_spin_oso_cg.cpp    | 4 ++--
 src/SPIN/min_spin_oso_lbfgs.cpp | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index 2bddc110e7..2277281e80 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -133,7 +133,7 @@ int MinSpin::iterate(int maxiter)
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
 
-    energy_force(0);
+    if (iter == 0) energy_force(0);
     dts = evaluate_dt();
 
     // apply damped precessional dynamics to the spins
diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 4449832f54..9ed2cb96ea 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -180,8 +180,8 @@ int MinSpinOSO_CG::iterate(int maxiter)
   
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
-  
-    energy_force(0);
+
+    if (iter == 0) energy_force(0);
     dts = evaluate_dt();
   
     calc_gradient(dts);
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 2283a55e51..b54c42ebfd 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -190,7 +190,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
   
-    energy_force(0);
+    if (iter == 0) energy_force(0);
     //  dts = evaluate_dt();
     //  dts = 1.0;
     calc_gradient(1.0);

From 44ca54fa25cc90f772c352ee0bfa75bad687a16e Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Tue, 2 Jul 2019 17:06:53 +0000
Subject: [PATCH 021/237] a bit more comments

---
 src/SPIN/min_spin_oso_cg.cpp    | 7 +++++--
 src/SPIN/min_spin_oso_lbfgs.cpp | 7 +++++--
 2 files changed, 10 insertions(+), 4 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 9ed2cb96ea..8d03ada45d 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-   Contributing authors: Aleksei Ivanov (UI)
+   Contributing authors: Aleksei Ivanov (University of Iceland)
                          Julien Tranchida (SNL)
 
    Please cite the related publication:
@@ -313,7 +313,10 @@ void MinSpinOSO_CG::calc_gradient(double dts)
 }
 
 /* ----------------------------------------------------------------------
-   search direction
+   search direction:
+   The Fletcher-Reeves conj. grad. method
+   See Jorge Nocedal and Stephen J. Wright 'Numerical
+   Optimization' Second Edition, 2006 (p. 121)
 ---------------------------------------------------------------------- */
 
 void MinSpinOSO_CG::calc_search_direction(int iter)
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index b54c42ebfd..81c36d5e32 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-   Contributing authors: Aleksei Ivanov (UI)
+   Contributing authors: Aleksei Ivanov (University of Iceland)
                          Julien Tranchida (SNL)
 
    Please cite the related publication:
@@ -322,7 +322,10 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts)
 }
 
 /* ----------------------------------------------------------------------
-   search direction
+   search direction:
+   Limited-memory BFGS.
+   See Jorge Nocedal and Stephen J. Wright 'Numerical
+   Optimization' Second Edition, 2006 (p. 177)
 ---------------------------------------------------------------------- */
 
 void MinSpinOSO_LBFGS::calc_search_direction(int iter)

From e3ed8d856209b3f7116f82b3077660ad4c2893ba Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Tue, 2 Jul 2019 18:02:22 +0000
Subject: [PATCH 022/237] parallelisation of lbfgs, change indentation, more
 comments

---
 src/SPIN/min_spin_oso_lbfgs_ls.cpp | 140 ++++++++++++++++-------------
 1 file changed, 79 insertions(+), 61 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
index f054755129..38a557266e 100644
--- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ------------------------------------------------------------------------
-   Contributing authors: Aleksei Ivanov (UI)
+   Contributing authors: Aleksei Ivanov (University of Iceland)
                          Julien Tranchida (SNL)
 
    Please cite the related publication:
@@ -176,6 +176,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
   double fmdotfm;
   int flag, flagall;
   double **sp = atom->sp;
+  double der_e_cur_global = 0.0;
 
   if (nlocal_max < nlocal) {
     nlocal_max = nlocal;
@@ -213,6 +214,8 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
       for (int i = 0; i < 3 * nlocal; i++) {
         der_e_cur += g_cur[i] * p_s[i];
       }
+      MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
+      der_e_cur = der_e_cur_global;
     }
 
     if (use_line_search){
@@ -353,7 +356,10 @@ void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)
 }
 
 /* ----------------------------------------------------------------------
-   search direction
+   search direction:
+   Limited-memory BFGS.
+   See Jorge Nocedal and Stephen J. Wright 'Numerical
+   Optimization' Second Edition, 2006 (p. 177)
 ---------------------------------------------------------------------- */
 
 void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
@@ -624,26 +630,26 @@ void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out)
 
 void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
 {
-    double p_scaled[3];
-    int nlocal = atom->nlocal;
-    double rot_mat[9]; // exponential of matrix made of search direction
-    double s_new[3];
-    double **sp = atom->sp;
+  double p_scaled[3];
+  int nlocal = atom->nlocal;
+  double rot_mat[9]; // exponential of matrix made of search direction
+  double s_new[3];
+  double **sp = atom->sp;
+  double der_e_cur_global = 0.0;;
 
-    for (int i = 0; i < nlocal; i++) {
+  for (int i = 0; i < nlocal; i++) {
+    // scale the search direction
 
-        // scale the search direction
+    for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
 
-        for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
+    // calculate rotation matrix
 
-        // calculate rotation matrix
+    rodrigues_rotation(p_scaled, rot_mat);
 
-        rodrigues_rotation(p_scaled, rot_mat);
+    // rotate spins
 
-        // rotate spins
-
-        vm3(rot_mat, sp[i], s_new);
-        for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
+    vm3(rot_mat, sp[i], s_new);
+    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
     }
 
     ecurrent = energy_force(0);
@@ -653,65 +659,77 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
     for (int i = 0; i < 3 * nlocal; i++) {
         der_e_cur += g_cur[i] * p_s[i];
     }
+    MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    der_e_cur = der_e_cur_global;
+
     energy_and_der[0] = ecurrent;
     energy_and_der[1] = der_e_cur;
 }
 
+/* ----------------------------------------------------------------------
+  Calculate step length which satisfies approximate Wolfe conditions
+  using the cubic interpolation
+------------------------------------------------------------------------- */
 
 int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
 {
-    double e_and_d[2] = {0.0, 0.0};
-    double alpha, c1, c2, c3;
-    double **sp = atom->sp;
-    int nlocal = atom->nlocal;
+  double e_and_d[2] = {0.0, 0.0};
+  double alpha, c1, c2, c3;
+  double **sp = atom->sp;
+  int nlocal = atom->nlocal;
 
-    make_step(b, e_and_d);
-    ecurrent = e_and_d[0];
-    der_e_cur = e_and_d[1];
-    index++;
+  make_step(b, e_and_d);
+  ecurrent = e_and_d[0];
+  der_e_cur = e_and_d[1];
+  index++;
 
-    if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){
+  if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){
+    MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
 
-        for (int i = 0; i < 3 * nlocal; i++) {
-            p_s[i] = b * p_s[i];
-        }
-        return 1;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        p_s[i] = b * p_s[i];
+      }
+    return 1;
+  }
+  else{
+    double r, f0, f1, df0, df1;
+    r = b - a;
+    f0 = eprevious;
+    f1 = ecurrent;
+    df0 = der_e_pr;
+    df1 = der_e_cur;
+
+    c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
+    c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
+    c3 = df0;
+
+    // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4
+    // has minimum at alpha below. We do not check boundaries.
+
+    alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
+    if (alpha < 0.0) alpha = r/2.0;
+
+    for (int i = 0; i < nlocal; i++) {
+      for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
     }
-    else{
-        double r, f0, f1, df0, df1;
-        r = b - a;
-        f0 = eprevious;
-        f1 = ecurrent;
-        df0 = der_e_pr;
-        df1 = der_e_cur;
-
-        c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
-        c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
-        c3 = df0;
-
-        alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
-        if (alpha < 0.0) alpha = r/2.0;
-
-        for (int i = 0; i < nlocal; i++) {
-            for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
-        }
-        calc_and_make_step(0.0, alpha, index);
-    }
-
-    return 0;
+    calc_and_make_step(0.0, alpha, index);
+   }
 
+  return 0;
 }
-
-
+/* ----------------------------------------------------------------------
+  Approximate Wolfe conditions:
+  William W. Hager and Hongchao Zhang
+  SIAM J. optim., 16(1), 170-192. (23 pages)
+------------------------------------------------------------------------- */
 int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
 
-    double eps = 1.0e-6;
-    double delta = 0.1;
-    double sigma = 0.9;
+  double eps = 1.0e-6;
+  double delta = 0.1;
+  double sigma = 0.9;
 
-    if ((phi_j <= phi_0 + eps * fabs(phi_0)) &&
-        ((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0))
-        return 1;
-    else
-        return 0;
+  if ((phi_j <= phi_0 + eps * fabs(phi_0)) && ((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0))
+    return 1;
+  else
+    return 0;
 }

From 66a50419734d343a246ab5ce5a91ea327c4f8ab8 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 2 Jul 2019 16:02:36 -0600
Subject: [PATCH 023/237] Commit1 JT 060219 - added all min/spin tests in
 src/SPIN/neb_spin.cpp - added lbfgs to .gitignore - commit before pull/merge

---
 src/.gitignore                  |  2 ++
 src/SPIN/min_spin_oso_lbfgs.cpp | 14 +++++++-------
 src/SPIN/neb_spin.cpp           |  5 +++--
 3 files changed, 12 insertions(+), 9 deletions(-)

diff --git a/src/.gitignore b/src/.gitignore
index 0d802981f9..f0ac3a1ff9 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -163,6 +163,8 @@
 /min_spin.h
 /min_spin_oso_cg.cpp
 /min_spin_oso_cg.h
+/min_spin_oso_lbfgs.cpp
+/min_spin_oso_lbfgs.h
 /neb_spin.cpp
 /neb_spin.h
 /pair_spin.cpp
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index f3643168a4..23cb3718c8 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -361,12 +361,12 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
 
     }
   } else {
-      dyds = 0.0;
-      for (int i = 0; i < 3 * nlocal; i++) {
-        ds[m_index][i] = p_s[i];
-        dy[m_index][i] = g_cur[i] - g_old[i];
-        dyds += ds[m_index][i] * dy[m_index][i];
-      }
+    dyds = 0.0;
+    for (int i = 0; i < 3 * nlocal; i++) {
+      ds[m_index][i] = p_s[i];
+      dy[m_index][i] = g_cur[i] - g_old[i];
+      dyds += ds[m_index][i] * dy[m_index][i];
+    }
     MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
     if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
     else rho[m_index] = 1.0e60;
@@ -409,7 +409,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
     }
     MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
 
-      // calculate now search direction
+    // calculate now search direction
 
     if (fabs(yy_global) > 1.0e-60) {
       for (int i = 0; i < 3 * nlocal; i++) {
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 126cfb09e3..9ab461cbe6 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -50,6 +50,7 @@
 #include "memory.h"
 #include "error.h"
 #include "math_const.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -194,8 +195,8 @@ void NEBSpin::run()
 
   if (update->minimize->searchflag)
     error->all(FLERR,"NEBSpin requires damped dynamics minimizer");
-  if (strcmp(update->minimize_style,"spin") != 0)
-    error->all(FLERR,"NEBSpin requires spin minimizer");
+  if (!utils::strmatch(update->minimize_style,"^spin"))
+    error->all(FLERR,"NEBSpin requires a spin minimizer");
 
   // setup regular NEBSpin minimization
 

From 8452afb5120c03dfe941afa6a484b98b7e1c5347 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 3 Jul 2019 11:38:31 +0000
Subject: [PATCH 024/237] compare dyds_global instead

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

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 83d537030c..e8ac915d8b 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -371,7 +371,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       dyds += ds[m_index][i] * dy[m_index][i];
     }
     MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
-    if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
+    if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
     else rho[m_index] = 1.0e60;
 
     // set the q vector

From eaa542b6e78c828756fd83ff82aba113ea36504a Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 3 Jul 2019 11:59:54 +0000
Subject: [PATCH 025/237] scale initial gradients with adaptive time step in
 the beggining, try to use global parameters for lbfgs

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 29 +++++++++++++++++++++++++----
 1 file changed, 25 insertions(+), 4 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index e8ac915d8b..a598601532 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -190,10 +190,13 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
   
-    if (iter == 0) energy_force(0);
-    //  dts = evaluate_dt();
-    //  dts = 1.0;
-    calc_gradient(1.0);
+    if (iter == 0){
+      energy_force(0);
+      dts = evaluate_dt();
+    }
+    else dts = 1.0;
+
+    calc_gradient(dts);
     calc_search_direction(iter);
     advance_spins();
   
@@ -371,6 +374,11 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       dyds += ds[m_index][i] * dy[m_index][i];
     }
     MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    if (update->multireplica == 1) {
+      dyds = dyds_global;
+      MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    }
+
     if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
     else rho[m_index] = 1.0e60;
 
@@ -393,6 +401,10 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
         sq += ds[c_ind][i] * q[i];
       }
       MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
+      if (update->multireplica == 1) {
+        sq = sq_global;
+        MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      }
 
       // update alpha
 
@@ -411,6 +423,10 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       yy += dy[m_index][i] * dy[m_index][i];
     }
     MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    if (update->multireplica == 1) {
+      yy = yy_global;
+      MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    }
 
     // calculate now search direction
 
@@ -435,7 +451,12 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       for (int i = 0; i < 3 * nlocal; i++) {
         yr += dy[c_ind][i] * p_s[i];
       }
+
       MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
+      if (update->multireplica == 1) {
+        yr = yr_global;
+        MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      }
 
       beta = rho[c_ind] * yr_global;
       for (int i = 0; i < 3 * nlocal; i++) {

From 48cc0293ffe7129370163ac8c0aa4c3e5c953e3d Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 3 Jul 2019 12:01:21 +0000
Subject: [PATCH 026/237] if g2 zero then beta is also zero

---
 src/SPIN/min_spin_oso_cg.cpp | 15 +++++++++++----
 1 file changed, 11 insertions(+), 4 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 8d03ada45d..52bf48d228 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -326,9 +326,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
   double g2 = 0.0;
   double beta = 0.0;
 
-  double g2_global= 0.0;
-  double g2old_global= 0.0;
-
+  double g2_global = 0.0;
+  double g2old_global = 0.0;
   if (iter == 0 || iter % 5 == 0){ 	// steepest descent direction
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = -g_cur[i];
@@ -347,8 +346,16 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
     MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
     MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);
 
-    beta = g2_global / g2old_global;
+    // we don't know yet if we need this. Needs to be tested with multiple replica.
+    //      if (update->multireplica == 1) {
+    //        g2 = g2_global;
+    //        g2old = g2old_global;
+    //        MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    //        MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    //      }
 
+    if (fabs(g2_global) < 1.0e-40) beta = 0.0;
+    else beta = g2_global / g2old_global;
     // calculate conjugate direction
     
     for (int i = 0; i < 3 * nlocal; i++) {

From 87fd17a4d2ce411cfbcff15d1cdd2bc41550570d Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 3 Jul 2019 14:54:02 +0000
Subject: [PATCH 027/237] global dot products

---
 src/SPIN/min_spin_oso_lbfgs_ls.cpp | 37 +++++++++++++++++++++++-------
 1 file changed, 29 insertions(+), 8 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
index 38a557266e..2e124466ac 100644
--- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
@@ -216,6 +216,9 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
       }
       MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
       der_e_cur = der_e_cur_global;
+      if (update->multireplica == 1) {
+        MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      }
     }
 
     if (use_line_search){
@@ -388,7 +391,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
 
   // for some reason on a second iteration g_old = 0
   // so we make two iterations as steepest descent
-  
+
   if (iter == 0){ 	// steepest descent direction
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = -g_cur[i];
@@ -405,7 +408,12 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
         dyds += ds[m_index][i] * dy[m_index][i];
       }
     MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
-    if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
+    if (update->multireplica == 1) {
+      dyds = dyds_global;
+      MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    }
+
+      if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
     else rho[m_index] = 1.0e60;
 
     // set the q vector
@@ -427,7 +435,10 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
         sq += ds[c_ind][i] * q[i];
       }
       MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
-
+      if (update->multireplica == 1) {
+        sq = sq_global;
+        MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      }
       // update alpha
 
       alpha[c_ind] = rho[c_ind] * sq_global;
@@ -445,8 +456,12 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
       yy += dy[m_index][i] * dy[m_index][i];
     }
     MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    if (update->multireplica == 1) {
+      yy = yy_global;
+      MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    }
 
-      // calculate now search direction
+    // calculate now search direction
 
     if (fabs(yy_global) > 1.0e-60) {
       for (int i = 0; i < 3 * nlocal; i++) {
@@ -470,6 +485,10 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
         yr += dy[c_ind][i] * p_s[i];
       }
       MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
+      if (update->multireplica == 1) {
+        yr = yr_global;
+        MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      }
 
       beta = rho[c_ind] * yr_global;
       for (int i = 0; i < 3 * nlocal; i++) {
@@ -661,6 +680,9 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
     }
     MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
     der_e_cur = der_e_cur_global;
+    if (update->multireplica == 1) {
+      MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    }
 
     energy_and_der[0] = ecurrent;
     energy_and_der[1] = der_e_cur;
@@ -685,10 +707,9 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
 
   if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){
     MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
-
-      for (int i = 0; i < 3 * nlocal; i++) {
-        p_s[i] = b * p_s[i];
-      }
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = b * p_s[i];
+    }
     return 1;
   }
   else{

From 747245ee907151deb6cd691f9d53b43972f033d3 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 3 Jul 2019 15:06:53 +0000
Subject: [PATCH 028/237] sum beta over all replicas in cg. Good for GNEB

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

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 52bf48d228..1b4e33ace3 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -346,13 +346,13 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
     MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
     MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);
 
-    // we don't know yet if we need this. Needs to be tested with multiple replica.
-    //      if (update->multireplica == 1) {
-    //        g2 = g2_global;
-    //        g2old = g2old_global;
-    //        MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-    //        MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-    //      }
+    // Sum over all replicas. Good for GNEB.
+    if (update->multireplica == 1) {
+      g2 = g2_global;
+      g2old = g2old_global;
+      MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    }
 
     if (fabs(g2_global) < 1.0e-40) beta = 0.0;
     else beta = g2_global / g2old_global;

From fb63c5a7085f3f5d6362f4cf3515bcd9666e469d Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 3 Jul 2019 09:37:43 -0600
Subject: [PATCH 029/237] Commit1 JT 070319 - commit before pull

---
 src/SPIN/min_spin_oso_cg.cpp | 8 ++++----
 src/SPIN/neb_spin.cpp        | 2 ++
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 52bf48d228..094ae376aa 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -154,8 +154,6 @@ void MinSpinOSO_CG::reset_vectors()
    minimization via damped spin dynamics
 ------------------------------------------------------------------------- */
 
-// g_old g_cur p_s
-
 int MinSpinOSO_CG::iterate(int maxiter)
 {
   int nlocal = atom->nlocal;
@@ -163,6 +161,8 @@ int MinSpinOSO_CG::iterate(int maxiter)
   double fmdotfm;
   int flag, flagall;
 
+  // grow tables if nlocal increased
+
   if (nlocal_max < nlocal) {
     nlocal_max = nlocal;
     memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
@@ -354,8 +354,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
     //        MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     //      }
 
-    if (fabs(g2_global) < 1.0e-40) beta = 0.0;
-    else beta = g2_global / g2old_global;
+    //if (fabs(g2_global) < 1.0e-40) beta = 0.0;
+    //else beta = g2_global / g2old_global;
     // calculate conjugate direction
     
     for (int i = 0; i < 3 * nlocal; i++) {
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 9ab461cbe6..12d1d2a956 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -252,6 +252,8 @@ void NEBSpin::run()
   timer->init();
   timer->barrier_start();
 
+  // if(ireplica != 0 && ireplica != nreplica -1)
+
   while (update->minimize->niter < n1steps) {
     update->minimize->run(nevery);
     print_status();

From 526e0da0a90bdd55458892a959b1bf1c60ce6204 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 3 Jul 2019 15:41:29 +0000
Subject: [PATCH 030/237] reduce correctly over the universe

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

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index a598601532..5604f99752 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -376,7 +376,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
     MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
     if (update->multireplica == 1) {
       dyds = dyds_global;
-      MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     }
 
     if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
@@ -403,7 +403,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
       if (update->multireplica == 1) {
         sq = sq_global;
-        MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+        MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       }
 
       // update alpha
@@ -425,7 +425,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
     MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
     if (update->multireplica == 1) {
       yy = yy_global;
-      MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     }
 
     // calculate now search direction
@@ -455,7 +455,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
       if (update->multireplica == 1) {
         yr = yr_global;
-        MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+        MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       }
 
       beta = rho[c_ind] * yr_global;

From 99e58d889cdf3ba9794cd97b5315b891120b165b Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 3 Jul 2019 10:48:11 -0600
Subject: [PATCH 031/237] Commit2 JT 070319 - fixing first and last images in
 oso_lbfgs.cpp

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 20 +++++++++++++++++++-
 src/SPIN/min_spin_oso_lbfgs.h   |  5 +++++
 2 files changed, 24 insertions(+), 1 deletion(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 5604f99752..a14bf7c4fd 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -39,6 +39,8 @@
 #include "math_special.h"
 #include "math_const.h"
 
+#include "universe.h"
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -66,6 +68,13 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
 {
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs);
   nlocal_max = 0;
+  
+  // nreplica = number of partitions
+  // ireplica = which world I am in universe
+
+  nreplica = universe->nworlds;
+  ireplica = universe->iworld;
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -198,7 +207,16 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
 
     calc_gradient(dts);
     calc_search_direction(iter);
-    advance_spins();
+
+    // to be checked
+    // if gneb calc., nreplica > 0
+    // then advance spins only if intermediate replica
+    // otherwise (simple minimization), advance spins
+
+    if (nreplica > 0) {
+      if(ireplica != 0 && ireplica != nreplica-1)
+	advance_spins();
+    } else advance_spins();
   
     eprevious = ecurrent;
     ecurrent = energy_force(0);
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index 3aa326142c..3fc1d625dd 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -41,6 +41,11 @@ public:
     void calc_search_direction(int);
 
 private:
+
+
+    // test
+    int ireplica,nreplica;
+
     // global and spin timesteps
 
     int nlocal_max;		// max value of nlocal (for size of lists)

From 3c3c7899b4fdceb378c206870ee4e93ff76711df Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 3 Jul 2019 19:33:24 +0000
Subject: [PATCH 032/237] use local iteration counter, needed for neb

---
 src/SPIN/min_spin_oso_cg.cpp | 13 ++++++++-----
 src/SPIN/min_spin_oso_cg.h   |  3 ++-
 2 files changed, 10 insertions(+), 6 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 1b4e33ace3..8f2ba0623b 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -83,7 +83,7 @@ void MinSpinOSO_CG::init()
 {
   alpha_damp = 1.0;
   discrete_factor = 10.0;
-
+  local_iter = 0;
   Min::init();
 
   dts = dt = update->dt;
@@ -164,6 +164,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
   int flag, flagall;
 
   if (nlocal_max < nlocal) {
+    local_iter = 0;
     nlocal_max = nlocal;
     memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
     memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
@@ -181,11 +182,11 @@ int MinSpinOSO_CG::iterate(int maxiter)
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
 
-    if (iter == 0) energy_force(0);
+    if (local_iter == 0) energy_force(0);
     dts = evaluate_dt();
   
     calc_gradient(dts);
-    calc_search_direction(iter);
+    calc_search_direction();
     advance_spins();
   
     eprevious = ecurrent;
@@ -319,7 +320,7 @@ void MinSpinOSO_CG::calc_gradient(double dts)
    Optimization' Second Edition, 2006 (p. 121)
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::calc_search_direction(int iter)
+void MinSpinOSO_CG::calc_search_direction()
 {
   int nlocal = atom->nlocal;
   double g2old = 0.0;
@@ -328,7 +329,7 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
 
   double g2_global = 0.0;
   double g2old_global = 0.0;
-  if (iter == 0 || iter % 5 == 0){ 	// steepest descent direction
+  if (local_iter == 0 || local_iter % 5 == 0){ 	// steepest descent direction
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = -g_cur[i];
       g_old[i] = g_cur[i];
@@ -363,6 +364,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
 	  g_old[i] = g_cur[i];
     }
   }
+
+  local_iter++;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
index a791754836..3a3d24f078 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -38,7 +38,7 @@ public:
     void advance_spins();
     double fmnorm_sqr();
     void calc_gradient(double);
-    void calc_search_direction(int);
+    void calc_search_direction();
 
 private:
     // global and spin timesteps
@@ -56,6 +56,7 @@ private:
     double *g_old;  		// gradient vector at previous iteration
     double *g_cur;  		// current gradient vector
     double *p_s;  		// search direction vector
+    int local_iter;  // number of times we call search_direction
 
     void vm3(const double *, const double *, double *);
     void rodrigues_rotation(const double *, double *);

From 95cf85f1b932acc983ab826c90cdcc78e3991751 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 3 Jul 2019 21:12:04 +0000
Subject: [PATCH 033/237] bug: forget to calculate beta..

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

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 6ae2518986..d8535b19c4 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -355,10 +355,9 @@ void MinSpinOSO_CG::calc_search_direction()
       MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     }
 
-    //if (fabs(g2_global) < 1.0e-40) beta = 0.0;
-    //else beta = g2_global / g2old_global;
+    if (fabs(g2_global) < 1.0e-60) beta = 0.0;
+    else beta = g2_global / g2old_global;
     // calculate conjugate direction
-    
     for (int i = 0; i < 3 * nlocal; i++) {
   	  p_s[i] = beta * p_s[i] - g_cur[i];
 	  g_old[i] = g_cur[i];

From e85bdd17d3a2980f1987f2770c1958c8bbcd8015 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 4 Jul 2019 15:31:18 +0000
Subject: [PATCH 034/237] introduce cutoff step. make lbfgs stable

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 107 +++++++++++++++++++++++++-------
 src/SPIN/min_spin_oso_lbfgs.h   |  12 ++--
 2 files changed, 92 insertions(+), 27 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index a14bf7c4fd..09948ac3e5 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -38,7 +38,6 @@
 #include "modify.h"
 #include "math_special.h"
 #include "math_const.h"
-
 #include "universe.h"
 
 using namespace LAMMPS_NS;
@@ -96,6 +95,8 @@ void MinSpinOSO_LBFGS::init()
   alpha_damp = 1.0;
   discrete_factor = 10.0;
   num_mem = 3;
+  local_iter = 0;
+  maxepsrot = MY_2PI / (200.0);
 
   Min::init();
 
@@ -180,6 +181,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
 
   if (nlocal_max < nlocal) {
     nlocal_max = nlocal;
+    local_iter = 0;
     memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old");
     memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur");
     memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s");
@@ -198,26 +200,26 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
   
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
-  
-    if (iter == 0){
-      energy_force(0);
-      dts = evaluate_dt();
-    }
-    else dts = 1.0;
+    if (local_iter == 0) energy_force(0);
+    // to be checked
+    // if gneb calc., nreplica > 1
+    // then calculate gradients of intermediate replicas
 
-    calc_gradient(dts);
+    if (nreplica > 1) {
+      if(ireplica != 0 && ireplica != nreplica-1)
+    calc_gradient(1.0);
+    } else calc_gradient(1.0);
     calc_search_direction(iter);
 
     // to be checked
-    // if gneb calc., nreplica > 0
+    // if gneb calc., nreplica > 1
     // then advance spins only if intermediate replica
     // otherwise (simple minimization), advance spins
 
-    if (nreplica > 0) {
+    if (nreplica > 1) {
       if(ireplica != 0 && ireplica != nreplica-1)
 	advance_spins();
     } else advance_spins();
-  
     eprevious = ecurrent;
     ecurrent = energy_force(0);
     neval++;
@@ -307,7 +309,7 @@ double MinSpinOSO_LBFGS::evaluate_dt()
 
   // define max timestep by dividing by the
   // inverse of max frequency by discrete_factor
-
+  // std::cout << fmaxsqall << "\n";
   dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
 
   return dtmax;
@@ -365,20 +367,31 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
   double yr_global = 0.0;
   double beta_global = 0.0;
 
-  int m_index = iter % num_mem; // memory index
+  int m_index = local_iter % num_mem; // memory index
   int c_ind = 0;
   double *q;
   double *alpha;
 
+  double factor;
+  double scaling;
+
+  if (nreplica > 1) {
+    if (ireplica == 0 || ireplica == nreplica - 1) {
+      factor = 0.0;
+    }
+    else factor = 1.0;
+  }else{
+    factor = 1.0;
+  }
+
   q = (double *) calloc(3*nlocal, sizeof(double));
   alpha = (double *) calloc(num_mem, sizeof(double));
 
-  // for some reason on a second iteration g_old = 0
-  // so we make two iterations as steepest descent
-  
-  if (iter == 0){ 	// steepest descent direction
+  if (local_iter == 0){ 	// steepest descent direction
+    
+    scaling = maximum_rotation(g_cur);
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -g_cur[i];
+      p_s[i] = - g_cur[i] * factor * scaling;
       g_old[i] = g_cur[i];
       ds[m_index][i] = 0.0;
       dy[m_index][i] = 0.0;
@@ -392,7 +405,9 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       dyds += ds[m_index][i] * dy[m_index][i];
     }
     MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
+
     if (update->multireplica == 1) {
+      dyds_global *= factor;
       dyds = dyds_global;
       MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     }
@@ -400,6 +415,17 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
     if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
     else rho[m_index] = 1.0e60;
 
+    if (rho[m_index] < 0.0){
+      local_iter = 0;
+      for (int k = 0; k < num_mem; k++){
+	for (int i = 0; i < nlocal; i ++){     
+      ds[k][i] = 0.0;
+      dy[k][i] = 0.0;
+        }
+      }
+      return calc_search_direction(0);
+    }
+
     // set the q vector
 
     for (int i = 0; i < 3 * nlocal; i++) {
@@ -420,6 +446,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
       }
       MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
       if (update->multireplica == 1) {
+        sq_global *= factor;
         sq = sq_global;
         MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       }
@@ -442,19 +469,22 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
     }
     MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
     if (update->multireplica == 1) {
+      yy_global *= factor;
       yy = yy_global;
       MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     }
 
     // calculate now search direction
 
-    if (fabs(yy_global) > 1.0e-60) {
+    double devis = rho[m_index] * yy_global;
+
+    if (fabs(devis) > 1.0e-60) {
       for (int i = 0; i < 3 * nlocal; i++) {
-        p_s[i] = q[i] / (rho[m_index] * yy_global);
+        p_s[i] = factor * q[i] / devis;
       }
     }else{
       for (int i = 0; i < 3 * nlocal; i++) {
-        p_s[i] = q[i] * 1.0e60;
+        p_s[i] = factor * q[i] * 1.0e60;
       }
     }
 
@@ -472,6 +502,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
 
       MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
       if (update->multireplica == 1) {
+        yr_global *= factor;
         yr = yr_global;
         MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       }
@@ -481,12 +512,14 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
         p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
       }
     }
+    scaling = maximum_rotation(p_s);
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -1.0 * p_s[i];
+      p_s[i] = - factor * p_s[i] * scaling;
       g_old[i] = g_cur[i];
     }
   }
 
+  local_iter++;
   free(q);
   free(alpha);
 
@@ -631,3 +664,33 @@ void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)
     }
   }
 }
+
+double MinSpinOSO_LBFGS::maximum_rotation(double *p)
+{
+  double norm, norm_global, scaling, alpha;
+  int nlocal = atom->nlocal;
+  int ntotal = 0;
+
+  norm = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) norm += p[i] * p[i];
+
+  MPI_Allreduce(&norm,&norm_global,1,MPI_DOUBLE,MPI_SUM,world);
+  if (update->multireplica == 1) {
+    norm = norm_global;
+    MPI_Allreduce(&norm,&norm_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+  }
+ 
+  MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world);
+  if (update->multireplica == 1) {
+    nlocal = ntotal;
+    MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld);
+  }
+
+  scaling = (maxepsrot * sqrt((double) ntotal / norm_global));
+
+  if (scaling < 1.0) alpha = scaling;
+  else alpha = 1.0;
+
+  return alpha;
+}
+
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index 3fc1d625dd..dfc4ec06ff 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -38,8 +38,8 @@ public:
     void advance_spins();
     double fmnorm_sqr();
     void calc_gradient(double);
-    void calc_search_direction(int);
-
+    void calc_search_direction(int); 
+    double maximum_rotation(double *);
 private:
 
 
@@ -64,11 +64,13 @@ private:
     double **ds;  		// change in rotation matrix between two iterations, da
     double **dy;        // change in gradients between two iterations, dg
     double *rho;        // estimation of curvature
-    int num_mem;  // number of stored steps
+    int num_mem;        // number of stored steps
+    int local_iter;     // number of times we call search_direction
 
+    double maxepsrot;
 
-    void vm3(const double *m, const double *v, double *out);
-    void rodrigues_rotation(const double *upp_tr, double *out);
+    void vm3(const double *, const double *, double *);
+    void rodrigues_rotation(const double *, double *);
 
     bigint last_negative;
 };

From f3985c853edace460556d87ff22ed81de884cb25 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 4 Jul 2019 18:19:57 +0000
Subject: [PATCH 035/237] local iter instead of iter

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 12 ++++++------
 src/SPIN/min_spin_oso_lbfgs.h   |  2 +-
 2 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 09948ac3e5..9687f2f64d 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -96,7 +96,7 @@ void MinSpinOSO_LBFGS::init()
   discrete_factor = 10.0;
   num_mem = 3;
   local_iter = 0;
-  maxepsrot = MY_2PI / (200.0);
+  maxepsrot = MY_2PI / (100.0);
 
   Min::init();
 
@@ -209,7 +209,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
       if(ireplica != 0 && ireplica != nreplica-1)
     calc_gradient(1.0);
     } else calc_gradient(1.0);
-    calc_search_direction(iter);
+    calc_search_direction();
 
     // to be checked
     // if gneb calc., nreplica > 1
@@ -351,7 +351,7 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts)
    Optimization' Second Edition, 2006 (p. 177)
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::calc_search_direction(int iter)
+void MinSpinOSO_LBFGS::calc_search_direction()
 {
   int nlocal = atom->nlocal;
 
@@ -418,12 +418,12 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
     if (rho[m_index] < 0.0){
       local_iter = 0;
       for (int k = 0; k < num_mem; k++){
-	for (int i = 0; i < nlocal; i ++){     
+	for (int i = 0; i < nlocal; i ++){
       ds[k][i] = 0.0;
       dy[k][i] = 0.0;
         }
       }
-      return calc_search_direction(0);
+      return calc_search_direction();
     }
 
     // set the q vector
@@ -491,7 +491,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
     for (int k = 0; k < num_mem; k++){
       // this loop should run from the oldest memory to the newest one.
 
-      if (iter < num_mem) c_ind = k;
+      if (local_iter < num_mem) c_ind = k;
       else c_ind = (k + m_index + 1) % num_mem;
 
       // dot product between p and da
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index dfc4ec06ff..c0f8dc484d 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -38,7 +38,7 @@ public:
     void advance_spins();
     double fmnorm_sqr();
     void calc_gradient(double);
-    void calc_search_direction(int); 
+    void calc_search_direction();
     double maximum_rotation(double *);
 private:
 

From 79f8e422f9f8ee044db5b9e5cb7cee6b637e3dff Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 4 Jul 2019 18:21:07 +0000
Subject: [PATCH 036/237] indentation

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

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 9687f2f64d..fd83e7b460 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -418,7 +418,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
     if (rho[m_index] < 0.0){
       local_iter = 0;
       for (int k = 0; k < num_mem; k++){
-	for (int i = 0; i < nlocal; i ++){
+	    for (int i = 0; i < nlocal; i ++){
       ds[k][i] = 0.0;
       dy[k][i] = 0.0;
         }

From bb325a335ed3c8a8e612142aff2547461a3c35d3 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 10 Jul 2019 09:52:39 -0600
Subject: [PATCH 037/237] Commit1 JT 070919 - test energy/torque modif with
 etotal

---
 src/SPIN/pair_spin_dmi.cpp      | 8 ++++----
 src/SPIN/pair_spin_exchange.cpp | 8 ++++----
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp
index 41430d230f..817d933698 100644
--- a/src/SPIN/pair_spin_dmi.cpp
+++ b/src/SPIN/pair_spin_dmi.cpp
@@ -317,7 +317,7 @@ void PairSpinDmi::compute(int eflag, int vflag)
 
       if (eflag) {
         evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
-        evdwl *= hbar;
+        evdwl *= 0.5*hbar;
       } else evdwl = 0.0;
 
       if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
@@ -431,9 +431,9 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double
   dmiy = eij[2]*v_dmx[itype][jtype] - eij[0]*v_dmz[itype][jtype];
   dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype];
 
-  fmi[0] -= (dmiy*spj[2] - dmiz*spj[1]);
-  fmi[1] -= (dmiz*spj[0] - dmix*spj[2]);
-  fmi[2] -= (dmix*spj[1] - dmiy*spj[0]);
+  fmi[0] -= 2.0*(dmiy*spj[2] - dmiz*spj[1]);
+  fmi[1] -= 2.0*(dmiz*spj[0] - dmix*spj[2]);
+  fmi[2] -= 2.0*(dmix*spj[1] - dmiy*spj[0]);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index 93b6d9501e..721002acba 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -300,7 +300,7 @@ void PairSpinExchange::compute(int eflag, int vflag)
 
       if (eflag) {
         evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
-        evdwl *= hbar;
+        evdwl *= 0.5*hbar;
       } else evdwl = 0.0;
 
       if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
@@ -409,9 +409,9 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3],
   Jex *= (1.0-J2[itype][jtype]*ra);
   Jex *= exp(-ra);
 
-  fmi[0] += Jex*spj[0];
-  fmi[1] += Jex*spj[1];
-  fmi[2] += Jex*spj[2];
+  fmi[0] += 2.0*Jex*spj[0];
+  fmi[1] += 2.0*Jex*spj[1];
+  fmi[2] += 2.0*Jex*spj[2];
 }
 
 /* ----------------------------------------------------------------------

From 2b2a9e775eed2d8991d776e3f50afd9f678f130c Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 11 Jul 2019 08:24:28 +0000
Subject: [PATCH 038/237] fix memory, add sp_copy

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

diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
index 2e124466ac..0d9c2d7c51 100644
--- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
@@ -64,7 +64,7 @@ static const char cite_minstyle_spin_oso_lbfgs_ls[] =
 /* ---------------------------------------------------------------------- */
 
 MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) :
-  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL)
+  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL)
 {
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs_ls);
   nlocal_max = 0;

From 6238ad321228ef4320dc0f006b30f6e150ed7890 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 11 Jul 2019 14:18:42 +0000
Subject: [PATCH 039/237] local iterator, broadcast more

---
 src/SPIN/min_spin_oso_lbfgs_ls.cpp | 100 ++++++++++++++++++++---------
 src/SPIN/min_spin_oso_lbfgs_ls.h   |   6 +-
 2 files changed, 75 insertions(+), 31 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
index 0d9c2d7c51..e1a6ae99d5 100644
--- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
@@ -38,6 +38,7 @@
 #include "modify.h"
 #include "math_special.h"
 #include "math_const.h"
+#include "universe.h"
 #include <iostream>
 
 
@@ -68,6 +69,13 @@ MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) :
 {
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs_ls);
   nlocal_max = 0;
+
+  // nreplica = number of partitions
+  // ireplica = which world I am in universe
+
+  nreplica = universe->nworlds;
+  ireplica = universe->iworld;
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -90,6 +98,7 @@ void MinSpinOSO_LBFGS_LS::init()
   alpha_damp = 1.0;
   discrete_factor = 10.0;
   num_mem = 3;
+  local_iter = 0;
   der_e_cur = 0.0;
   der_e_pr = 0.0;
   use_line_search = 1;
@@ -189,7 +198,6 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
     memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
   }
 
-
   for (int iter = 0; iter < maxiter; iter++) {
     
     if (timer->check_timeout(niter))
@@ -201,13 +209,12 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
 
-    if (iter == 0){
+    if (local_iter == 0){
         ecurrent = energy_force(0);
         calc_gradient(1.0);
         neval++;
-    }else{
     }
-    calc_search_direction(iter);
+    calc_search_direction();
 
     if (use_line_search) {
       der_e_cur = 0.0;
@@ -365,7 +372,7 @@ void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)
    Optimization' Second Edition, 2006 (p. 177)
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
+void MinSpinOSO_LBFGS_LS::calc_search_direction()
 {
   int nlocal = atom->nlocal;
 
@@ -381,41 +388,64 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
   double yr_global = 0.0;
   double beta_global = 0.0;
 
-  int m_index = iter % num_mem; // memory index
+  int m_index = local_iter % num_mem; // memory index
   int c_ind = 0;
   double *q;
   double *alpha;
 
+  double factor;
+
+  if (nreplica > 1) {
+    if (ireplica == 0 || ireplica == nreplica - 1) {
+      factor = 0.0;
+    }
+    else factor = 1.0;
+  }else{
+    factor = 1.0;
+  }
+
   q = (double *) calloc(3*nlocal, sizeof(double));
   alpha = (double *) calloc(num_mem, sizeof(double));
 
-  // for some reason on a second iteration g_old = 0
-  // so we make two iterations as steepest descent
-
-  if (iter == 0){ 	// steepest descent direction
+  if (local_iter == 0){ 	// steepest descent direction
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = -g_cur[i];
       g_old[i] = g_cur[i];
-      ds[m_index][i] = 0.0;
-      dy[m_index][i] = 0.0;
-
+      for (int k = 0; k < num_mem; k++){
+        ds[k][i] = 0.0;
+        dy[k][i] = 0.0;
+        rho[k] = 0.0;
+      }
     }
   } else {
-      dyds = 0.0;
-      for (int i = 0; i < 3 * nlocal; i++) {
-        ds[m_index][i] = p_s[i];
-        dy[m_index][i] = g_cur[i] - g_old[i];
-        dyds += ds[m_index][i] * dy[m_index][i];
-      }
+    dyds = 0.0;
+    for (int i = 0; i < 3 * nlocal; i++) {
+      ds[m_index][i] = p_s[i];
+      dy[m_index][i] = g_cur[i] - g_old[i];
+      dyds += ds[m_index][i] * dy[m_index][i];
+    }
     MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
+
     if (update->multireplica == 1) {
+      dyds_global *= factor;
       dyds = dyds_global;
-      MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     }
 
-      if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
+    if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
     else rho[m_index] = 1.0e60;
 
+    if (rho[m_index] < 0.0){
+      local_iter = 0;
+      for (int k = 0; k < num_mem; k++){
+	    for (int i = 0; i < nlocal; i ++){
+      ds[k][i] = 0.0;
+      dy[k][i] = 0.0;
+        }
+      }
+      return calc_search_direction();
+    }
+
     // set the q vector
 
     for (int i = 0; i < 3 * nlocal; i++) {
@@ -436,9 +466,11 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
       }
       MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
       if (update->multireplica == 1) {
+        sq_global *= factor;
         sq = sq_global;
-        MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+        MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       }
+
       // update alpha
 
       alpha[c_ind] = rho[c_ind] * sq_global;
@@ -457,26 +489,29 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
     }
     MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
     if (update->multireplica == 1) {
+      yy_global *= factor;
       yy = yy_global;
-      MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     }
 
     // calculate now search direction
 
-    if (fabs(yy_global) > 1.0e-60) {
+    double devis = rho[m_index] * yy_global;
+
+    if (fabs(devis) > 1.0e-60) {
       for (int i = 0; i < 3 * nlocal; i++) {
-        p_s[i] = q[i] / (rho[m_index] * yy_global);
+        p_s[i] = factor * q[i] / devis;
       }
     }else{
       for (int i = 0; i < 3 * nlocal; i++) {
-        p_s[i] = q[i] * 1.0e60;
+        p_s[i] = factor * q[i] * 1.0e60;
       }
     }
 
     for (int k = 0; k < num_mem; k++){
       // this loop should run from the oldest memory to the newest one.
 
-      if (iter < num_mem) c_ind = k;
+      if (local_iter < num_mem) c_ind = k;
       else c_ind = (k + m_index + 1) % num_mem;
 
       // dot product between p and da
@@ -484,10 +519,12 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
       for (int i = 0; i < 3 * nlocal; i++) {
         yr += dy[c_ind][i] * p_s[i];
       }
+
       MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
       if (update->multireplica == 1) {
+        yr_global *= factor;
         yr = yr_global;
-        MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+        MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       }
 
       beta = rho[c_ind] * yr_global;
@@ -496,11 +533,12 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
       }
     }
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -1.0 * p_s[i];
+      p_s[i] = - factor * p_s[i];
       g_old[i] = g_cur[i];
     }
   }
 
+  local_iter++;
   free(q);
   free(alpha);
 
@@ -705,7 +743,7 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
   der_e_cur = e_and_d[1];
   index++;
 
-  if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){
+  if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 5){
     MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = b * p_s[i];
@@ -728,6 +766,8 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
     // has minimum at alpha below. We do not check boundaries.
 
     alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
+    MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world);
+
     if (alpha < 0.0) alpha = r/2.0;
 
     for (int i = 0; i < nlocal; i++) {
diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h
index 3e0e608ecb..eeaf20adf4 100644
--- a/src/SPIN/min_spin_oso_lbfgs_ls.h
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.h
@@ -38,9 +38,12 @@ public:
     void advance_spins();
     double fmnorm_sqr();
     void calc_gradient(double);
-    void calc_search_direction(int);
+    void calc_search_direction();
 
 private:
+    // test
+    int ireplica,nreplica;
+
     // global and spin timesteps
 
     int nlocal_max;		// max value of nlocal (for size of lists)
@@ -62,6 +65,7 @@ private:
     double **sp_copy;   // copy of the spins
 
     int num_mem;        // number of stored steps
+    int local_iter;
 
     double der_e_cur;   // current derivative along search dir.
     double der_e_pr;    // previous derivative along search dir.

From 45516e329eaa69686823b26394541c077068f9f2 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Fri, 19 Jul 2019 09:30:02 +0000
Subject: [PATCH 040/237] delete unused variables and function

---
 src/SPIN/min_spin_oso_lbfgs_ls.cpp | 174 ++++++++++-------------------
 src/SPIN/min_spin_oso_lbfgs_ls.h   |  15 +--
 2 files changed, 62 insertions(+), 127 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
index e1a6ae99d5..5896ba9a9f 100644
--- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
@@ -75,6 +75,7 @@ MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) :
 
   nreplica = universe->nworlds;
   ireplica = universe->iworld;
+  use_line_search = 1;
 
 }
 
@@ -88,24 +89,21 @@ MinSpinOSO_LBFGS_LS::~MinSpinOSO_LBFGS_LS()
     memory->destroy(ds);
     memory->destroy(dy);
     memory->destroy(rho);
-    memory->destroy(sp_copy);
+    if (use_line_search)
+      memory->destroy(sp_copy);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void MinSpinOSO_LBFGS_LS::init()
 {
-  alpha_damp = 1.0;
-  discrete_factor = 10.0;
   num_mem = 3;
   local_iter = 0;
   der_e_cur = 0.0;
   der_e_pr = 0.0;
-  use_line_search = 1;
 
   Min::init();
 
-  dts = dt = update->dt;
   last_negative = update->ntimestep;
 
   // allocate tables
@@ -117,7 +115,8 @@ void MinSpinOSO_LBFGS_LS::init()
   memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
   memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
   memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
-  memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
+  if (use_line_search)
+    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
 
 }
 
@@ -141,14 +140,10 @@ void MinSpinOSO_LBFGS_LS::setup_style()
 
 int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg)
 {
-  if (strcmp(arg[0],"alpha_damp") == 0) {
+
+  if (strcmp(arg[0],"line_search") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    alpha_damp = force->numeric(FLERR,arg[1]);
-    return 2;
-  }
-  if (strcmp(arg[0],"discrete_factor") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    discrete_factor = force->numeric(FLERR,arg[1]);
+    use_line_search = force->numeric(FLERR,arg[1]);
     return 2;
   }
   return 0;
@@ -185,7 +180,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
   double fmdotfm;
   int flag, flagall;
   double **sp = atom->sp;
-  double der_e_cur_global = 0.0;
+  double der_e_cur_tmp = 0.0;
 
   if (nlocal_max < nlocal) {
     nlocal_max = nlocal;
@@ -195,7 +190,8 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
     memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
     memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
     memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
-    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
+    if (use_line_search)
+      memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
   }
 
   for (int iter = 0; iter < maxiter; iter++) {
@@ -211,34 +207,35 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
 
     if (local_iter == 0){
         ecurrent = energy_force(0);
-        calc_gradient(1.0);
+        calc_gradient();
         neval++;
     }
     calc_search_direction();
 
     if (use_line_search) {
+
+      // here we need to do line search
+
       der_e_cur = 0.0;
       for (int i = 0; i < 3 * nlocal; i++) {
         der_e_cur += g_cur[i] * p_s[i];
       }
-      MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
-      der_e_cur = der_e_cur_global;
+      MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
+      der_e_cur = der_e_cur_tmp;
       if (update->multireplica == 1) {
-        MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+        MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       }
-    }
-
-    if (use_line_search){
-      // here we need to do line search
       for (int i = 0; i < nlocal; i++) {
         for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j];
       }
       eprevious = ecurrent;
       der_e_pr = der_e_cur;
-
       calc_and_make_step(0.0, 1.0, 0);
     }
     else{
+
+      // here we don't do line search
+
       advance_spins();
       eprevious = ecurrent;
       ecurrent = energy_force(0);
@@ -291,56 +288,11 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
   return MAXITER;
 }
 
-/* ----------------------------------------------------------------------
-   evaluate max timestep
----------------------------------------------------------------------- */
-
-double MinSpinOSO_LBFGS_LS::evaluate_dt()
-{
-  double dtmax;
-  double fmsq;
-  double fmaxsqone,fmaxsqloc,fmaxsqall;
-  int nlocal = atom->nlocal;
-  double **fm = atom->fm;
-
-  // finding max fm on this proc.
-
-  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
-    fmaxsqone = MAX(fmaxsqone,fmsq);
-  }
-
-  // finding max fm on this replica
-
-  fmaxsqloc = fmaxsqone;
-  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
-
-  // finding max fm over all replicas, if necessary
-  // this communicator would be invalid for multiprocess replicas
-
-  fmaxsqall = fmaxsqloc;
-  if (update->multireplica == 1) {
-    fmaxsqall = fmaxsqloc;
-    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
-  }
-
-  if (fmaxsqall == 0.0)
-    error->all(FLERR,"Incorrect fmaxsqall calculation");
-
-  // define max timestep by dividing by the
-  // inverse of max frequency by discrete_factor
-
-  dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
-
-  return dtmax;
-}
-
 /* ----------------------------------------------------------------------
    calculate gradients
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)
+void MinSpinOSO_LBFGS_LS::calc_gradient()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
@@ -351,17 +303,11 @@ void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)
 
   for (int i = 0; i < nlocal; i++) {
     
-    // calc. damping torque
-    
-    tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-    tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-
     // calculate gradients
     
-    g_cur[3 * i + 0] = -tdampz * dts;
-    g_cur[3 * i + 1] = tdampy * dts;
-    g_cur[3 * i + 2] = -tdampx * dts;
+    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
   }
 }
 
@@ -438,7 +384,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
     if (rho[m_index] < 0.0){
       local_iter = 0;
       for (int k = 0; k < num_mem; k++){
-	    for (int i = 0; i < nlocal; i ++){
+	      for (int i = 0; i < nlocal; i ++){
       ds[k][i] = 0.0;
       dy[k][i] = 0.0;
         }
@@ -464,7 +410,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
       for (int i = 0; i < 3 * nlocal; i++) {
         sq += ds[c_ind][i] * q[i];
       }
-      MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
+      MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world);
       if (update->multireplica == 1) {
         sq_global *= factor;
         sq = sq_global;
@@ -487,7 +433,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
     for (int i = 0; i < 3 * nlocal; i++) {
       yy += dy[m_index][i] * dy[m_index][i];
     }
-    MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world);
     if (update->multireplica == 1) {
       yy_global *= factor;
       yy = yy_global;
@@ -520,7 +466,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
         yr += dy[c_ind][i] * p_s[i];
       }
 
-      MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
+      MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world);
       if (update->multireplica == 1) {
         yr_global *= factor;
         yr = yr_global;
@@ -580,15 +526,11 @@ double MinSpinOSO_LBFGS_LS::fmnorm_sqr()
   double **sp = atom->sp;
   double **fm = atom->fm;
 
-  // calc. magnetic torques
+  // calc. magnetic torques norm
 
   double local_norm2_sqr = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-    ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-
-    local_norm2_sqr += tx*tx + ty*ty + tz*tz;
+  for (int i = 0; i < 3 * nlocal; i++) {
+    local_norm2_sqr += g_cur[i]*g_cur[i];
   }
 
   // no extra atom calc. for spins
@@ -678,9 +620,8 @@ void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
     out[i] *= 0.0;
-    for(int j = 0; j < 3; j++){
-      out[i] += *(m + 3 * j + i) * v[j];
-    }
+    for(int j = 0; j < 3; j++)
+    out[i] += *(m + 3 * j + i) * v[j];
   }
 }
 
@@ -692,9 +633,10 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
   double rot_mat[9]; // exponential of matrix made of search direction
   double s_new[3];
   double **sp = atom->sp;
-  double der_e_cur_global = 0.0;;
+  double der_e_cur_tmp = 0.0;;
 
   for (int i = 0; i < nlocal; i++) {
+
     // scale the search direction
 
     for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
@@ -707,23 +649,23 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
 
     vm3(rot_mat, sp[i], s_new);
     for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
-    }
+  }
 
-    ecurrent = energy_force(0);
-    calc_gradient(1.0);
-    neval++;
-    der_e_cur = 0.0;
-    for (int i = 0; i < 3 * nlocal; i++) {
-        der_e_cur += g_cur[i] * p_s[i];
-    }
-    MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
-    der_e_cur = der_e_cur_global;
-    if (update->multireplica == 1) {
-      MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-    }
+  ecurrent = energy_force(0);
+  calc_gradient();
+  neval++;
+  der_e_cur = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) {
+    der_e_cur += g_cur[i] * p_s[i];
+  }
+  MPI_Allreduce(&der_e_cur,&der_e_cur_tmp, 1, MPI_DOUBLE, MPI_SUM, world);
+  der_e_cur = der_e_cur_tmp;
+  if (update->multireplica == 1) {
+    MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+  }
 
-    energy_and_der[0] = ecurrent;
-    energy_and_der[1] = der_e_cur;
+  energy_and_der[0] = ecurrent;
+  energy_and_der[1] = der_e_cur;
 }
 
 /* ----------------------------------------------------------------------
@@ -733,17 +675,17 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
 
 int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
 {
-  double e_and_d[2] = {0.0, 0.0};
-  double alpha, c1, c2, c3;
+  double e_and_d[2] = {0.0,0.0};
+  double alpha,c1,c2,c3;
   double **sp = atom->sp;
   int nlocal = atom->nlocal;
 
-  make_step(b, e_and_d);
+  make_step(b,e_and_d);
   ecurrent = e_and_d[0];
   der_e_cur = e_and_d[1];
   index++;
 
-  if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 5){
+  if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 5){
     MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = b * p_s[i];
@@ -751,7 +693,7 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
     return 1;
   }
   else{
-    double r, f0, f1, df0, df1;
+    double r,f0,f1,df0,df1;
     r = b - a;
     f0 = eprevious;
     f1 = ecurrent;
@@ -778,18 +720,20 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
 
   return 0;
 }
+
 /* ----------------------------------------------------------------------
   Approximate Wolfe conditions:
   William W. Hager and Hongchao Zhang
   SIAM J. optim., 16(1), 170-192. (23 pages)
 ------------------------------------------------------------------------- */
+
 int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
 
   double eps = 1.0e-6;
   double delta = 0.1;
   double sigma = 0.9;
 
-  if ((phi_j <= phi_0 + eps * fabs(phi_0)) && ((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0))
+  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
     return 1;
   else
     return 0;
diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h
index eeaf20adf4..876e34f9c9 100644
--- a/src/SPIN/min_spin_oso_lbfgs_ls.h
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.h
@@ -34,24 +34,15 @@ public:
     int modify_param(int, char **);
     void reset_vectors();
     int iterate(int);
-    double evaluate_dt();
     void advance_spins();
     double fmnorm_sqr();
-    void calc_gradient(double);
+    void calc_gradient();
     void calc_search_direction();
 
 private:
-    // test
-    int ireplica,nreplica;
-
-    // global and spin timesteps
+    int ireplica,nreplica; // for neb
 
     int nlocal_max;		// max value of nlocal (for size of lists)
-    double dt;
-    double dts;
-
-    double alpha_damp;		// damping for spin minimization
-    double discrete_factor;	// factor for spin timestep evaluation
 
     double *spvec;		// variables for atomic dof, as 1d vector
     double *fmvec;		// variables for atomic dof, as 1d vector
@@ -65,7 +56,7 @@ private:
     double **sp_copy;   // copy of the spins
 
     int num_mem;        // number of stored steps
-    int local_iter;
+    int local_iter;     // for neb
 
     double der_e_cur;   // current derivative along search dir.
     double der_e_pr;    // previous derivative along search dir.

From 7514eea9a7112a3962ff208178570125e4d9bb4c Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Fri, 19 Jul 2019 11:47:24 +0000
Subject: [PATCH 041/237] no line search option too

---
 src/SPIN/min_spin_oso_lbfgs_ls.cpp | 115 ++++++++++++++++++++---------
 src/SPIN/min_spin_oso_lbfgs_ls.h   |   6 +-
 2 files changed, 83 insertions(+), 38 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
index 5896ba9a9f..ddacd3e207 100644
--- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
@@ -76,6 +76,7 @@ MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) :
   nreplica = universe->nworlds;
   ireplica = universe->iworld;
   use_line_search = 1;
+  maxepsrot = MY_2PI / (100.0);
 
 }
 
@@ -146,6 +147,13 @@ int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg)
     use_line_search = force->numeric(FLERR,arg[1]);
     return 2;
   }
+  if (strcmp(arg[0],"discrete_factor") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    double discrete_factor;
+    discrete_factor = force->numeric(FLERR,arg[1]);
+    maxepsrot = MY_2PI / discrete_factor;
+    return 2;
+  }
   return 0;
 }
 
@@ -184,6 +192,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
 
   if (nlocal_max < nlocal) {
     nlocal_max = nlocal;
+    local_iter = 0;
     memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old");
     memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur");
     memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s");
@@ -195,7 +204,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
   }
 
   for (int iter = 0; iter < maxiter; iter++) {
-    
+
     if (timer->check_timeout(niter))
       return TIMEOUT;
   
@@ -205,17 +214,13 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
 
-    if (local_iter == 0){
-        ecurrent = energy_force(0);
-        calc_gradient();
-        neval++;
-    }
-    calc_search_direction();
+    if (local_iter == 0)
+      ecurrent = energy_force(0);
 
     if (use_line_search) {
 
       // here we need to do line search
-
+      calc_search_direction();
       der_e_cur = 0.0;
       for (int i = 0; i < 3 * nlocal; i++) {
         der_e_cur += g_cur[i] * p_s[i];
@@ -235,8 +240,22 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
     else{
 
       // here we don't do line search
+      // but use cutoff rotation angle
+      // if gneb calc., nreplica > 1
+      // then calculate gradients and advance spins
+      // of intermediate replicas only
 
+      if (nreplica > 1) {
+      if(ireplica != 0 && ireplica != nreplica-1)
+      calc_gradient();
+      calc_search_direction();
       advance_spins();
+      } else{
+      calc_gradient();
+      calc_search_direction();
+      advance_spins();
+      }
+      neval++;
       eprevious = ecurrent;
       ecurrent = energy_force(0);
       neval++;
@@ -265,7 +284,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      fmdotfm = fmnorm_sqr();
+      fmdotfm = fmnorm2();
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
@@ -340,7 +359,9 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
   double *alpha;
 
   double factor;
+  double scaling = 1.0;
 
+  // for multiple replica do not move end points
   if (nreplica > 1) {
     if (ireplica == 0 || ireplica == nreplica - 1) {
       factor = 0.0;
@@ -354,9 +375,14 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
   alpha = (double *) calloc(num_mem, sizeof(double));
 
   if (local_iter == 0){ 	// steepest descent direction
+
+    //if no line search then calculate maximum rotation
+    if (use_line_search == 0)
+      scaling = maximum_rotation(g_cur);
+
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -g_cur[i];
-      g_old[i] = g_cur[i];
+      p_s[i] = -g_cur[i] * factor * scaling;;
+      g_old[i] = g_cur[i]  * factor;
       for (int k = 0; k < num_mem; k++){
         ds[k][i] = 0.0;
         dy[k][i] = 0.0;
@@ -478,9 +504,11 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
         p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
       }
     }
+    if (use_line_search == 0)
+      scaling = maximum_rotation(p_s);
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = - factor * p_s[i];
-      g_old[i] = g_cur[i];
+      p_s[i] = - factor * p_s[i] * scaling;
+      g_old[i] = g_cur[i] * factor;
     }
   }
 
@@ -516,32 +544,21 @@ void MinSpinOSO_LBFGS_LS::advance_spins()
 }
 
 /* ----------------------------------------------------------------------
-   compute and return ||mag. torque||_2^2
+   compute and return ||mag. torque||_2^2 / N
 ------------------------------------------------------------------------- */
 
-double MinSpinOSO_LBFGS_LS::fmnorm_sqr()
-{
+double MinSpinOSO_LBFGS_LS::fmnorm2() {
+  double norm2, norm2_global;
   int nlocal = atom->nlocal;
-  double tx,ty,tz;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
+  int ntotal = 0;
 
-  // calc. magnetic torques norm
-
-  double local_norm2_sqr = 0.0;
-  for (int i = 0; i < 3 * nlocal; i++) {
-    local_norm2_sqr += g_cur[i]*g_cur[i];
-  }
-
-  // no extra atom calc. for spins
-
-  if (nextra_atom)
-    error->all(FLERR,"extra atom option not available yet");
-
-  double norm2_sqr = 0.0;
-  MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
-
-  return norm2_sqr;
+  norm2 = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i];
+  MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world);
+  double ans = norm2_global / (double) ntotal;
+  MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world);
+  return ans;
 }
 
 /* ----------------------------------------------------------------------
@@ -738,3 +755,31 @@ int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, d
   else
     return 0;
 }
+
+double MinSpinOSO_LBFGS_LS::maximum_rotation(double *p)
+{
+  double norm2,norm2_global,scaling,alpha;
+  int nlocal = atom->nlocal;
+  int ntotal = 0;
+
+  norm2 = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i];
+
+  MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world);
+  if (update->multireplica == 1) {
+    norm2 = norm2_global;
+    MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+  }
+  MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world);
+  if (update->multireplica == 1) {
+    nlocal = ntotal;
+    MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld);
+  }
+
+  scaling = (maxepsrot * sqrt((double) ntotal / norm2_global));
+
+  if (scaling < 1.0) alpha = scaling;
+  else alpha = 1.0;
+
+  return alpha;
+}
\ No newline at end of file
diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h
index 876e34f9c9..a253808923 100644
--- a/src/SPIN/min_spin_oso_lbfgs_ls.h
+++ b/src/SPIN/min_spin_oso_lbfgs_ls.h
@@ -35,10 +35,10 @@ public:
     void reset_vectors();
     int iterate(int);
     void advance_spins();
-    double fmnorm_sqr();
+    double fmnorm2();
     void calc_gradient();
     void calc_search_direction();
-
+    double maximum_rotation(double *);
 private:
     int ireplica,nreplica; // for neb
 
@@ -62,7 +62,7 @@ private:
     double der_e_pr;    // previous derivative along search dir.
 
     int use_line_search; // use line search or not.
-
+    double maxepsrot;
 
     void vm3(const double *, const double *, double *);
     void rodrigues_rotation(const double *, double *);

From ad713d39a41107601c7337ac281627057c2c451c Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Fri, 19 Jul 2019 11:58:39 +0000
Subject: [PATCH 042/237] rename min_spin_oso_lbfgs_ls -> min_spin_oso_lbfgs

---
 src/SPIN/min_spin_oso_lbfgs.cpp    | 365 +++++++++-----
 src/SPIN/min_spin_oso_lbfgs.h      |  32 +-
 src/SPIN/min_spin_oso_lbfgs_ls.cpp | 785 -----------------------------
 src/SPIN/min_spin_oso_lbfgs_ls.h   |  79 ---
 4 files changed, 241 insertions(+), 1020 deletions(-)
 delete mode 100644 src/SPIN/min_spin_oso_lbfgs_ls.cpp
 delete mode 100644 src/SPIN/min_spin_oso_lbfgs_ls.h

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index fd83e7b460..7f716da63d 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -63,16 +63,18 @@ static const char cite_minstyle_spin_oso_lbfgs[] =
 /* ---------------------------------------------------------------------- */
 
 MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
-  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL)
+  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL)
 {
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs);
   nlocal_max = 0;
-  
+
   // nreplica = number of partitions
   // ireplica = which world I am in universe
 
   nreplica = universe->nworlds;
   ireplica = universe->iworld;
+  use_line_search = 1;
+  maxepsrot = MY_2PI / (100.0);
 
 }
 
@@ -86,21 +88,21 @@ MinSpinOSO_LBFGS::~MinSpinOSO_LBFGS()
     memory->destroy(ds);
     memory->destroy(dy);
     memory->destroy(rho);
+    if (use_line_search)
+      memory->destroy(sp_copy);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void MinSpinOSO_LBFGS::init()
 {
-  alpha_damp = 1.0;
-  discrete_factor = 10.0;
   num_mem = 3;
   local_iter = 0;
-  maxepsrot = MY_2PI / (100.0);
+  der_e_cur = 0.0;
+  der_e_pr = 0.0;
 
   Min::init();
 
-  dts = dt = update->dt;
   last_negative = update->ntimestep;
 
   // allocate tables
@@ -112,6 +114,8 @@ void MinSpinOSO_LBFGS::init()
   memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho");
   memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds");
   memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy");
+  if (use_line_search)
+    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs:sp_copy");
 
 }
 
@@ -135,14 +139,17 @@ void MinSpinOSO_LBFGS::setup_style()
 
 int MinSpinOSO_LBFGS::modify_param(int narg, char **arg)
 {
-  if (strcmp(arg[0],"alpha_damp") == 0) {
+
+  if (strcmp(arg[0],"line_search") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    alpha_damp = force->numeric(FLERR,arg[1]);
+    use_line_search = force->numeric(FLERR,arg[1]);
     return 2;
   }
   if (strcmp(arg[0],"discrete_factor") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    double discrete_factor;
     discrete_factor = force->numeric(FLERR,arg[1]);
+    maxepsrot = MY_2PI / discrete_factor;
     return 2;
   }
   return 0;
@@ -178,6 +185,8 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
   bigint ntimestep;
   double fmdotfm;
   int flag, flagall;
+  double **sp = atom->sp;
+  double der_e_cur_tmp = 0.0;
 
   if (nlocal_max < nlocal) {
     nlocal_max = nlocal;
@@ -188,10 +197,12 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
     memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho");
     memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds");
     memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy");
+    if (use_line_search)
+      memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs:sp_copy");
   }
 
   for (int iter = 0; iter < maxiter; iter++) {
-    
+
     if (timer->check_timeout(niter))
       return TIMEOUT;
   
@@ -200,29 +211,53 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
   
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
-    if (local_iter == 0) energy_force(0);
-    // to be checked
-    // if gneb calc., nreplica > 1
-    // then calculate gradients of intermediate replicas
 
-    if (nreplica > 1) {
+    if (local_iter == 0)
+      ecurrent = energy_force(0);
+
+    if (use_line_search) {
+
+      // here we need to do line search
+      calc_search_direction();
+      der_e_cur = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++) {
+        der_e_cur += g_cur[i] * p_s[i];
+      }
+      MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
+      der_e_cur = der_e_cur_tmp;
+      if (update->multireplica == 1) {
+        MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      }
+      for (int i = 0; i < nlocal; i++) {
+        for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j];
+      }
+      eprevious = ecurrent;
+      der_e_pr = der_e_cur;
+      calc_and_make_step(0.0, 1.0, 0);
+    }
+    else{
+
+      // here we don't do line search
+      // but use cutoff rotation angle
+      // if gneb calc., nreplica > 1
+      // then calculate gradients and advance spins
+      // of intermediate replicas only
+
+      if (nreplica > 1) {
       if(ireplica != 0 && ireplica != nreplica-1)
-    calc_gradient(1.0);
-    } else calc_gradient(1.0);
-    calc_search_direction();
-
-    // to be checked
-    // if gneb calc., nreplica > 1
-    // then advance spins only if intermediate replica
-    // otherwise (simple minimization), advance spins
-
-    if (nreplica > 1) {
-      if(ireplica != 0 && ireplica != nreplica-1)
-	advance_spins();
-    } else advance_spins();
-    eprevious = ecurrent;
-    ecurrent = energy_force(0);
-    neval++;
+      calc_gradient();
+      calc_search_direction();
+      advance_spins();
+      } else{
+      calc_gradient();
+      calc_search_direction();
+      advance_spins();
+      }
+      neval++;
+      eprevious = ecurrent;
+      ecurrent = energy_force(0);
+      neval++;
+    }
 
     //// energy tolerance criterion
     //// only check after DELAYSTEP elapsed since velocties reset to 0
@@ -247,7 +282,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      fmdotfm = fmnorm_sqr();
+      fmdotfm = fmnorm2();
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
@@ -270,56 +305,11 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
   return MAXITER;
 }
 
-/* ----------------------------------------------------------------------
-   evaluate max timestep
----------------------------------------------------------------------- */
-
-double MinSpinOSO_LBFGS::evaluate_dt()
-{
-  double dtmax;
-  double fmsq;
-  double fmaxsqone,fmaxsqloc,fmaxsqall;
-  int nlocal = atom->nlocal;
-  double **fm = atom->fm;
-
-  // finding max fm on this proc.
-
-  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
-    fmaxsqone = MAX(fmaxsqone,fmsq);
-  }
-
-  // finding max fm on this replica
-
-  fmaxsqloc = fmaxsqone;
-  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
-
-  // finding max fm over all replicas, if necessary
-  // this communicator would be invalid for multiprocess replicas
-
-  fmaxsqall = fmaxsqloc;
-  if (update->multireplica == 1) {
-    fmaxsqall = fmaxsqloc;
-    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
-  }
-
-  if (fmaxsqall == 0.0)
-    error->all(FLERR,"Incorrect fmaxsqall calculation");
-
-  // define max timestep by dividing by the
-  // inverse of max frequency by discrete_factor
-  // std::cout << fmaxsqall << "\n";
-  dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
-
-  return dtmax;
-}
-
 /* ----------------------------------------------------------------------
    calculate gradients
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::calc_gradient(double dts)
+void MinSpinOSO_LBFGS::calc_gradient()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
@@ -330,17 +320,11 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts)
 
   for (int i = 0; i < nlocal; i++) {
     
-    // calc. damping torque
-    
-    tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-    tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-
     // calculate gradients
     
-    g_cur[3 * i + 0] = -tdampz * dts;
-    g_cur[3 * i + 1] = tdampy * dts;
-    g_cur[3 * i + 2] = -tdampx * dts;
+    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
+    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
+    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
   }
 }
 
@@ -373,8 +357,9 @@ void MinSpinOSO_LBFGS::calc_search_direction()
   double *alpha;
 
   double factor;
-  double scaling;
+  double scaling = 1.0;
 
+  // for multiple replica do not move end points
   if (nreplica > 1) {
     if (ireplica == 0 || ireplica == nreplica - 1) {
       factor = 0.0;
@@ -388,14 +373,19 @@ void MinSpinOSO_LBFGS::calc_search_direction()
   alpha = (double *) calloc(num_mem, sizeof(double));
 
   if (local_iter == 0){ 	// steepest descent direction
-    
-    scaling = maximum_rotation(g_cur);
-    for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = - g_cur[i] * factor * scaling;
-      g_old[i] = g_cur[i];
-      ds[m_index][i] = 0.0;
-      dy[m_index][i] = 0.0;
 
+    //if no line search then calculate maximum rotation
+    if (use_line_search == 0)
+      scaling = maximum_rotation(g_cur);
+
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = -g_cur[i] * factor * scaling;;
+      g_old[i] = g_cur[i]  * factor;
+      for (int k = 0; k < num_mem; k++){
+        ds[k][i] = 0.0;
+        dy[k][i] = 0.0;
+        rho[k] = 0.0;
+      }
     }
   } else {
     dyds = 0.0;
@@ -418,7 +408,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
     if (rho[m_index] < 0.0){
       local_iter = 0;
       for (int k = 0; k < num_mem; k++){
-	    for (int i = 0; i < nlocal; i ++){
+	      for (int i = 0; i < nlocal; i ++){
       ds[k][i] = 0.0;
       dy[k][i] = 0.0;
         }
@@ -444,7 +434,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
       for (int i = 0; i < 3 * nlocal; i++) {
         sq += ds[c_ind][i] * q[i];
       }
-      MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
+      MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world);
       if (update->multireplica == 1) {
         sq_global *= factor;
         sq = sq_global;
@@ -467,7 +457,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
     for (int i = 0; i < 3 * nlocal; i++) {
       yy += dy[m_index][i] * dy[m_index][i];
     }
-    MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world);
     if (update->multireplica == 1) {
       yy_global *= factor;
       yy = yy_global;
@@ -500,7 +490,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
         yr += dy[c_ind][i] * p_s[i];
       }
 
-      MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
+      MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world);
       if (update->multireplica == 1) {
         yr_global *= factor;
         yr = yr_global;
@@ -512,10 +502,11 @@ void MinSpinOSO_LBFGS::calc_search_direction()
         p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
       }
     }
-    scaling = maximum_rotation(p_s);
+    if (use_line_search == 0)
+      scaling = maximum_rotation(p_s);
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = - factor * p_s[i] * scaling;
-      g_old[i] = g_cur[i];
+      g_old[i] = g_cur[i] * factor;
     }
   }
 
@@ -551,36 +542,21 @@ void MinSpinOSO_LBFGS::advance_spins()
 }
 
 /* ----------------------------------------------------------------------
-   compute and return ||mag. torque||_2^2
+   compute and return ||mag. torque||_2^2 / N
 ------------------------------------------------------------------------- */
 
-double MinSpinOSO_LBFGS::fmnorm_sqr()
-{
+double MinSpinOSO_LBFGS::fmnorm2() {
+  double norm2, norm2_global;
   int nlocal = atom->nlocal;
-  double tx,ty,tz;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
+  int ntotal = 0;
 
-  // calc. magnetic torques
-
-  double local_norm2_sqr = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-    ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-
-    local_norm2_sqr += tx*tx + ty*ty + tz*tz;
-  }
-
-  // no extra atom calc. for spins
-
-  if (nextra_atom)
-    error->all(FLERR,"extra atom option not available yet");
-
-  double norm2_sqr = 0.0;
-  MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
-
-  return norm2_sqr;
+  norm2 = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i];
+  MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world);
+  double ans = norm2_global / (double) ntotal;
+  MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world);
+  return ans;
 }
 
 /* ----------------------------------------------------------------------
@@ -659,38 +635,149 @@ void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
     out[i] *= 0.0;
-    for(int j = 0; j < 3; j++){
-      out[i] += *(m + 3 * j + i) * v[j];
-    }
+    for(int j = 0; j < 3; j++)
+    out[i] += *(m + 3 * j + i) * v[j];
   }
 }
 
+
+void MinSpinOSO_LBFGS::make_step(double c, double *energy_and_der)
+{
+  double p_scaled[3];
+  int nlocal = atom->nlocal;
+  double rot_mat[9]; // exponential of matrix made of search direction
+  double s_new[3];
+  double **sp = atom->sp;
+  double der_e_cur_tmp = 0.0;;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    // scale the search direction
+
+    for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
+
+    // calculate rotation matrix
+
+    rodrigues_rotation(p_scaled, rot_mat);
+
+    // rotate spins
+
+    vm3(rot_mat, sp[i], s_new);
+    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
+  }
+
+  ecurrent = energy_force(0);
+  calc_gradient();
+  neval++;
+  der_e_cur = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) {
+    der_e_cur += g_cur[i] * p_s[i];
+  }
+  MPI_Allreduce(&der_e_cur,&der_e_cur_tmp, 1, MPI_DOUBLE, MPI_SUM, world);
+  der_e_cur = der_e_cur_tmp;
+  if (update->multireplica == 1) {
+    MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+  }
+
+  energy_and_der[0] = ecurrent;
+  energy_and_der[1] = der_e_cur;
+}
+
+/* ----------------------------------------------------------------------
+  Calculate step length which satisfies approximate Wolfe conditions
+  using the cubic interpolation
+------------------------------------------------------------------------- */
+
+int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index)
+{
+  double e_and_d[2] = {0.0,0.0};
+  double alpha,c1,c2,c3;
+  double **sp = atom->sp;
+  int nlocal = atom->nlocal;
+
+  make_step(b,e_and_d);
+  ecurrent = e_and_d[0];
+  der_e_cur = e_and_d[1];
+  index++;
+
+  if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 5){
+    MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = b * p_s[i];
+    }
+    return 1;
+  }
+  else{
+    double r,f0,f1,df0,df1;
+    r = b - a;
+    f0 = eprevious;
+    f1 = ecurrent;
+    df0 = der_e_pr;
+    df1 = der_e_cur;
+
+    c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
+    c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
+    c3 = df0;
+
+    // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4
+    // has minimum at alpha below. We do not check boundaries.
+
+    alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
+    MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world);
+
+    if (alpha < 0.0) alpha = r/2.0;
+
+    for (int i = 0; i < nlocal; i++) {
+      for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
+    }
+    calc_and_make_step(0.0, alpha, index);
+   }
+
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+  Approximate Wolfe conditions:
+  William W. Hager and Hongchao Zhang
+  SIAM J. optim., 16(1), 170-192. (23 pages)
+------------------------------------------------------------------------- */
+
+int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
+
+  double eps = 1.0e-6;
+  double delta = 0.1;
+  double sigma = 0.9;
+
+  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
+    return 1;
+  else
+    return 0;
+}
+
 double MinSpinOSO_LBFGS::maximum_rotation(double *p)
 {
-  double norm, norm_global, scaling, alpha;
+  double norm2,norm2_global,scaling,alpha;
   int nlocal = atom->nlocal;
   int ntotal = 0;
 
-  norm = 0.0;
-  for (int i = 0; i < 3 * nlocal; i++) norm += p[i] * p[i];
+  norm2 = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i];
 
-  MPI_Allreduce(&norm,&norm_global,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world);
   if (update->multireplica == 1) {
-    norm = norm_global;
-    MPI_Allreduce(&norm,&norm_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    norm2 = norm2_global;
+    MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
   }
- 
   MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world);
   if (update->multireplica == 1) {
     nlocal = ntotal;
     MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld);
   }
 
-  scaling = (maxepsrot * sqrt((double) ntotal / norm_global));
+  scaling = (maxepsrot * sqrt((double) ntotal / norm2_global));
 
   if (scaling < 1.0) alpha = scaling;
   else alpha = 1.0;
 
   return alpha;
-}
-
+}
\ No newline at end of file
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index c0f8dc484d..91c900f244 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -24,7 +24,7 @@ MinimizeStyle(spin/oso_lbfgs, MinSpinOSO_LBFGS)
 
 namespace LAMMPS_NS {
 
-class MinSpinOSO_LBFGS : public Min {
+class MinSpinOSO_LBFGS: public Min {
 
 public:
     MinSpinOSO_LBFGS(class LAMMPS *);
@@ -34,26 +34,15 @@ public:
     int modify_param(int, char **);
     void reset_vectors();
     int iterate(int);
-    double evaluate_dt();
     void advance_spins();
-    double fmnorm_sqr();
-    void calc_gradient(double);
+    double fmnorm2();
+    void calc_gradient();
     void calc_search_direction();
     double maximum_rotation(double *);
 private:
-
-
-    // test
-    int ireplica,nreplica;
-
-    // global and spin timesteps
+    int ireplica,nreplica; // for neb
 
     int nlocal_max;		// max value of nlocal (for size of lists)
-    double dt;
-    double dts;
-
-    double alpha_damp;		// damping for spin minimization
-    double discrete_factor;	// factor for spin timestep evaluation
 
     double *spvec;		// variables for atomic dof, as 1d vector
     double *fmvec;		// variables for atomic dof, as 1d vector
@@ -64,13 +53,22 @@ private:
     double **ds;  		// change in rotation matrix between two iterations, da
     double **dy;        // change in gradients between two iterations, dg
     double *rho;        // estimation of curvature
-    int num_mem;        // number of stored steps
-    int local_iter;     // number of times we call search_direction
+    double **sp_copy;   // copy of the spins
 
+    int num_mem;        // number of stored steps
+    int local_iter;     // for neb
+
+    double der_e_cur;   // current derivative along search dir.
+    double der_e_pr;    // previous derivative along search dir.
+
+    int use_line_search; // use line search or not.
     double maxepsrot;
 
     void vm3(const double *, const double *, double *);
     void rodrigues_rotation(const double *, double *);
+    int calc_and_make_step(double, double, int);
+    int awc(double, double, double, double);
+    void make_step(double, double *);
 
     bigint last_negative;
 };
diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp
deleted file mode 100644
index ddacd3e207..0000000000
--- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp
+++ /dev/null
@@ -1,785 +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: Aleksei Ivanov (University of Iceland)
-                         Julien Tranchida (SNL)
-
-   Please cite the related publication:
-   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust 
-   Algorithm for the Minimisation of the Energy of Spin Systems. arXiv 
-   preprint arXiv:1904.02669.
-------------------------------------------------------------------------- */
-
-#include <mpi.h>
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
-#include "min_spin_oso_lbfgs_ls.h"
-#include "universe.h"
-#include "atom.h"
-#include "citeme.h"
-#include "force.h"
-#include "update.h"
-#include "output.h"
-#include "timer.h"
-#include "error.h"
-#include "memory.h"
-#include "modify.h"
-#include "math_special.h"
-#include "math_const.h"
-#include "universe.h"
-#include <iostream>
-
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-static const char cite_minstyle_spin_oso_lbfgs_ls[] =
-  "min_style spin/oso_lbfgs_ls command:\n\n"
-  "@article{ivanov2019fast,\n"
-  "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
-  "Spin Systems},\n"
-  "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n"
-  "journal={arXiv preprint arXiv:1904.02669},\n"
-  "year={2019}\n"
-  "}\n\n";
-
-// EPS_ENERGY = minimum normalization for energy tolerance
-
-#define EPS_ENERGY 1.0e-8
-
-#define DELAYSTEP 5
-
-
-/* ---------------------------------------------------------------------- */
-
-MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) :
-  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL)
-{
-  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs_ls);
-  nlocal_max = 0;
-
-  // nreplica = number of partitions
-  // ireplica = which world I am in universe
-
-  nreplica = universe->nworlds;
-  ireplica = universe->iworld;
-  use_line_search = 1;
-  maxepsrot = MY_2PI / (100.0);
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-MinSpinOSO_LBFGS_LS::~MinSpinOSO_LBFGS_LS()
-{
-    memory->destroy(g_old);
-    memory->destroy(g_cur);
-    memory->destroy(p_s);
-    memory->destroy(ds);
-    memory->destroy(dy);
-    memory->destroy(rho);
-    if (use_line_search)
-      memory->destroy(sp_copy);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void MinSpinOSO_LBFGS_LS::init()
-{
-  num_mem = 3;
-  local_iter = 0;
-  der_e_cur = 0.0;
-  der_e_pr = 0.0;
-
-  Min::init();
-
-  last_negative = update->ntimestep;
-
-  // allocate tables
-
-  nlocal_max = atom->nlocal;
-  memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old");
-  memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur");
-  memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s");
-  memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
-  memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
-  memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
-  if (use_line_search)
-    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-void MinSpinOSO_LBFGS_LS::setup_style()
-{
-  double **v = atom->v;
-  int nlocal = atom->nlocal;
-
-  // check if the atom/spin style is defined
-
-  if (!atom->sp_flag)
-    error->all(FLERR,"min/spin_oso_lbfgs_ls requires atom/spin style");
-
-  for (int i = 0; i < nlocal; i++)
-    v[i][0] = v[i][1] = v[i][2] = 0.0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg)
-{
-
-  if (strcmp(arg[0],"line_search") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    use_line_search = force->numeric(FLERR,arg[1]);
-    return 2;
-  }
-  if (strcmp(arg[0],"discrete_factor") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    double discrete_factor;
-    discrete_factor = force->numeric(FLERR,arg[1]);
-    maxepsrot = MY_2PI / discrete_factor;
-    return 2;
-  }
-  return 0;
-}
-
-/* ----------------------------------------------------------------------
-   set current vector lengths and pointers
-   called after atoms have migrated
-------------------------------------------------------------------------- */
-
-void MinSpinOSO_LBFGS_LS::reset_vectors()
-{
-  // atomic dof
-
-  // size sp is 4N vector
-  nvec = 4 * atom->nlocal;
-  if (nvec) spvec = atom->sp[0];
-
-  nvec = 3 * atom->nlocal;
-  if (nvec) fmvec = atom->fm[0];
-
-  if (nvec) xvec = atom->x[0];
-  if (nvec) fvec = atom->f[0];
-}
-
-/* ----------------------------------------------------------------------
-   minimization via damped spin dynamics
-------------------------------------------------------------------------- */
-
-int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
-{
-  int nlocal = atom->nlocal;
-  bigint ntimestep;
-  double fmdotfm;
-  int flag, flagall;
-  double **sp = atom->sp;
-  double der_e_cur_tmp = 0.0;
-
-  if (nlocal_max < nlocal) {
-    nlocal_max = nlocal;
-    local_iter = 0;
-    memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old");
-    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur");
-    memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s");
-    memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
-    memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
-    memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
-    if (use_line_search)
-      memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
-  }
-
-  for (int iter = 0; iter < maxiter; iter++) {
-
-    if (timer->check_timeout(niter))
-      return TIMEOUT;
-  
-    ntimestep = ++update->ntimestep;
-    niter++;
-  
-    // optimize timestep accross processes / replicas
-    // need a force calculation for timestep optimization
-
-    if (local_iter == 0)
-      ecurrent = energy_force(0);
-
-    if (use_line_search) {
-
-      // here we need to do line search
-      calc_search_direction();
-      der_e_cur = 0.0;
-      for (int i = 0; i < 3 * nlocal; i++) {
-        der_e_cur += g_cur[i] * p_s[i];
-      }
-      MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
-      der_e_cur = der_e_cur_tmp;
-      if (update->multireplica == 1) {
-        MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-      }
-      for (int i = 0; i < nlocal; i++) {
-        for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j];
-      }
-      eprevious = ecurrent;
-      der_e_pr = der_e_cur;
-      calc_and_make_step(0.0, 1.0, 0);
-    }
-    else{
-
-      // here we don't do line search
-      // but use cutoff rotation angle
-      // if gneb calc., nreplica > 1
-      // then calculate gradients and advance spins
-      // of intermediate replicas only
-
-      if (nreplica > 1) {
-      if(ireplica != 0 && ireplica != nreplica-1)
-      calc_gradient();
-      calc_search_direction();
-      advance_spins();
-      } else{
-      calc_gradient();
-      calc_search_direction();
-      advance_spins();
-      }
-      neval++;
-      eprevious = ecurrent;
-      ecurrent = energy_force(0);
-      neval++;
-    }
-
-    //// energy tolerance criterion
-    //// only check after DELAYSTEP elapsed since velocties reset to 0
-    //// sync across replicas if running multi-replica minimization
-  
-    if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
-      if (update->multireplica == 0) {
-        if (fabs(ecurrent-eprevious) <
-            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
-          return ETOL;
-      } else {
-        if (fabs(ecurrent-eprevious) <
-            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
-          flag = 0;
-        else flag = 1;
-        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
-        if (flagall == 0) return ETOL;
-      }
-    }
-
-    // magnetic torque tolerance criterion
-    // sync across replicas if running multi-replica minimization
-
-    if (update->ftol > 0.0) {
-      fmdotfm = fmnorm2();
-      if (update->multireplica == 0) {
-        if (fmdotfm < update->ftol*update->ftol) return FTOL;
-      } else {
-        if (fmdotfm < update->ftol*update->ftol) flag = 0;
-        else flag = 1;
-        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
-        if (flagall == 0) return FTOL;
-      }
-    }
-
-    // output for thermo, dump, restart files
-
-    if (output->next == ntimestep) {
-      timer->stamp();
-      output->write(ntimestep);
-      timer->stamp(Timer::OUTPUT);
-    }
-  }
-
-  return MAXITER;
-}
-
-/* ----------------------------------------------------------------------
-   calculate gradients
----------------------------------------------------------------------- */
-
-void MinSpinOSO_LBFGS_LS::calc_gradient()
-{
-  int nlocal = atom->nlocal;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
-  double tdampx, tdampy, tdampz;
-  
-  // loop on all spins on proc.
-
-  for (int i = 0; i < nlocal; i++) {
-    
-    // calculate gradients
-    
-    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   search direction:
-   Limited-memory BFGS.
-   See Jorge Nocedal and Stephen J. Wright 'Numerical
-   Optimization' Second Edition, 2006 (p. 177)
----------------------------------------------------------------------- */
-
-void MinSpinOSO_LBFGS_LS::calc_search_direction()
-{
-  int nlocal = atom->nlocal;
-
-  double dyds = 0.0;
-  double sq = 0.0;
-  double yy = 0.0;
-  double yr = 0.0;
-  double beta = 0.0;
-
-  double dyds_global = 0.0;
-  double sq_global = 0.0;
-  double yy_global = 0.0;
-  double yr_global = 0.0;
-  double beta_global = 0.0;
-
-  int m_index = local_iter % num_mem; // memory index
-  int c_ind = 0;
-  double *q;
-  double *alpha;
-
-  double factor;
-  double scaling = 1.0;
-
-  // for multiple replica do not move end points
-  if (nreplica > 1) {
-    if (ireplica == 0 || ireplica == nreplica - 1) {
-      factor = 0.0;
-    }
-    else factor = 1.0;
-  }else{
-    factor = 1.0;
-  }
-
-  q = (double *) calloc(3*nlocal, sizeof(double));
-  alpha = (double *) calloc(num_mem, sizeof(double));
-
-  if (local_iter == 0){ 	// steepest descent direction
-
-    //if no line search then calculate maximum rotation
-    if (use_line_search == 0)
-      scaling = maximum_rotation(g_cur);
-
-    for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -g_cur[i] * factor * scaling;;
-      g_old[i] = g_cur[i]  * factor;
-      for (int k = 0; k < num_mem; k++){
-        ds[k][i] = 0.0;
-        dy[k][i] = 0.0;
-        rho[k] = 0.0;
-      }
-    }
-  } else {
-    dyds = 0.0;
-    for (int i = 0; i < 3 * nlocal; i++) {
-      ds[m_index][i] = p_s[i];
-      dy[m_index][i] = g_cur[i] - g_old[i];
-      dyds += ds[m_index][i] * dy[m_index][i];
-    }
-    MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
-
-    if (update->multireplica == 1) {
-      dyds_global *= factor;
-      dyds = dyds_global;
-      MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-    }
-
-    if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
-    else rho[m_index] = 1.0e60;
-
-    if (rho[m_index] < 0.0){
-      local_iter = 0;
-      for (int k = 0; k < num_mem; k++){
-	      for (int i = 0; i < nlocal; i ++){
-      ds[k][i] = 0.0;
-      dy[k][i] = 0.0;
-        }
-      }
-      return calc_search_direction();
-    }
-
-    // set the q vector
-
-    for (int i = 0; i < 3 * nlocal; i++) {
-      q[i] = g_cur[i];
-    }
-
-    // loop over last m indecies
-    for(int k = num_mem - 1; k > -1; k--) {
-      // this loop should run from the newest memory to the oldest one.
-
-      c_ind = (k + m_index + 1) % num_mem;
-
-      // dot product between dg and q
-
-      sq = 0.0;
-      for (int i = 0; i < 3 * nlocal; i++) {
-        sq += ds[c_ind][i] * q[i];
-      }
-      MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world);
-      if (update->multireplica == 1) {
-        sq_global *= factor;
-        sq = sq_global;
-        MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-      }
-
-      // update alpha
-
-      alpha[c_ind] = rho[c_ind] * sq_global;
-
-      // update q
-
-      for (int i = 0; i < 3 * nlocal; i++) {
-        q[i] -= alpha[c_ind] * dy[c_ind][i];
-      }
-    }
-
-    // dot product between dg with itself
-    yy = 0.0;
-    for (int i = 0; i < 3 * nlocal; i++) {
-      yy += dy[m_index][i] * dy[m_index][i];
-    }
-    MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world);
-    if (update->multireplica == 1) {
-      yy_global *= factor;
-      yy = yy_global;
-      MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-    }
-
-    // calculate now search direction
-
-    double devis = rho[m_index] * yy_global;
-
-    if (fabs(devis) > 1.0e-60) {
-      for (int i = 0; i < 3 * nlocal; i++) {
-        p_s[i] = factor * q[i] / devis;
-      }
-    }else{
-      for (int i = 0; i < 3 * nlocal; i++) {
-        p_s[i] = factor * q[i] * 1.0e60;
-      }
-    }
-
-    for (int k = 0; k < num_mem; k++){
-      // this loop should run from the oldest memory to the newest one.
-
-      if (local_iter < num_mem) c_ind = k;
-      else c_ind = (k + m_index + 1) % num_mem;
-
-      // dot product between p and da
-      yr = 0.0;
-      for (int i = 0; i < 3 * nlocal; i++) {
-        yr += dy[c_ind][i] * p_s[i];
-      }
-
-      MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world);
-      if (update->multireplica == 1) {
-        yr_global *= factor;
-        yr = yr_global;
-        MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-      }
-
-      beta = rho[c_ind] * yr_global;
-      for (int i = 0; i < 3 * nlocal; i++) {
-        p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
-      }
-    }
-    if (use_line_search == 0)
-      scaling = maximum_rotation(p_s);
-    for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = - factor * p_s[i] * scaling;
-      g_old[i] = g_cur[i] * factor;
-    }
-  }
-
-  local_iter++;
-  free(q);
-  free(alpha);
-
-}
-
-/* ----------------------------------------------------------------------
-   rotation of spins along the search direction
----------------------------------------------------------------------- */
-
-void MinSpinOSO_LBFGS_LS::advance_spins()
-{
-  int nlocal = atom->nlocal;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
-  double tdampx, tdampy, tdampz;
-  double rot_mat[9]; // exponential of matrix made of search direction
-  double s_new[3];
-
-  // loop on all spins on proc.
-
-  for (int i = 0; i < nlocal; i++) {
-    rodrigues_rotation(p_s + 3 * i, rot_mat);
-    
-    // rotate spins
-    
-    vm3(rot_mat, sp[i], s_new);
-    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute and return ||mag. torque||_2^2 / N
-------------------------------------------------------------------------- */
-
-double MinSpinOSO_LBFGS_LS::fmnorm2() {
-  double norm2, norm2_global;
-  int nlocal = atom->nlocal;
-  int ntotal = 0;
-
-  norm2 = 0.0;
-  for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i];
-  MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world);
-  MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world);
-  double ans = norm2_global / (double) ntotal;
-  MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world);
-  return ans;
-}
-
-/* ----------------------------------------------------------------------
-  calculate 3x3 matrix exponential using Rodrigues' formula
-  (R. Murray, Z. Li, and S. Shankar Sastry,
-  A Mathematical Introduction to
-  Robotic Manipulation (1994), p. 28 and 30).
-  
-  upp_tr - vector x, y, z so that one calculate
-  U = exp(A) with A= [[0, x, y],
-                      [-x, 0, z],
-                      [-y, -z, 0]]
-------------------------------------------------------------------------- */
-
-void MinSpinOSO_LBFGS_LS::rodrigues_rotation(const double *upp_tr, double *out)
-{
-  double theta,A,B,D,x,y,z;
-  double s1,s2,s3,a1,a2,a3;
-
-  if (fabs(upp_tr[0]) < 1.0e-40 &&
-      fabs(upp_tr[1]) < 1.0e-40 &&
-      fabs(upp_tr[2]) < 1.0e-40){
-
-    // if upp_tr is zero, return unity matrix
-    for(int k = 0; k < 3; k++){
-      for(int m = 0; m < 3; m++){
-    if (m == k) out[3 * k + m] = 1.0;
-    else out[3 * k + m] = 0.0;
-        }
-    }
-    return;
-  }
-
-  theta = sqrt(upp_tr[0] * upp_tr[0] +
-               upp_tr[1] * upp_tr[1] +
-               upp_tr[2] * upp_tr[2]);
-
-  A = cos(theta);
-  B = sin(theta);
-  D = 1 - A;
-  x = upp_tr[0]/theta;
-  y = upp_tr[1]/theta;
-  z = upp_tr[2]/theta;
-
-  // diagonal elements of U
-
-  out[0] = A + z * z * D;
-  out[4] = A + y * y * D;
-  out[8] = A + x * x * D;
-
-  // off diagonal of U
-
-  s1 = -y * z *D;
-  s2 = x * z * D;
-  s3 = -x * y * D;
-
-  a1 = x * B;
-  a2 = y * B;
-  a3 = z * B;
-
-  out[1] = s1 + a1;
-  out[3] = s1 - a1;
-  out[2] = s2 + a2;
-  out[6] = s2 - a2;
-  out[5] = s3 + a3;
-  out[7] = s3 - a3;
-
-}
-
-/* ----------------------------------------------------------------------
-  out = vector^T x m,
-  m -- 3x3 matrix , v -- 3-d vector
-------------------------------------------------------------------------- */
-
-void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out)
-{
-  for(int i = 0; i < 3; i++){
-    out[i] *= 0.0;
-    for(int j = 0; j < 3; j++)
-    out[i] += *(m + 3 * j + i) * v[j];
-  }
-}
-
-
-void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
-{
-  double p_scaled[3];
-  int nlocal = atom->nlocal;
-  double rot_mat[9]; // exponential of matrix made of search direction
-  double s_new[3];
-  double **sp = atom->sp;
-  double der_e_cur_tmp = 0.0;;
-
-  for (int i = 0; i < nlocal; i++) {
-
-    // scale the search direction
-
-    for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
-
-    // calculate rotation matrix
-
-    rodrigues_rotation(p_scaled, rot_mat);
-
-    // rotate spins
-
-    vm3(rot_mat, sp[i], s_new);
-    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
-  }
-
-  ecurrent = energy_force(0);
-  calc_gradient();
-  neval++;
-  der_e_cur = 0.0;
-  for (int i = 0; i < 3 * nlocal; i++) {
-    der_e_cur += g_cur[i] * p_s[i];
-  }
-  MPI_Allreduce(&der_e_cur,&der_e_cur_tmp, 1, MPI_DOUBLE, MPI_SUM, world);
-  der_e_cur = der_e_cur_tmp;
-  if (update->multireplica == 1) {
-    MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-  }
-
-  energy_and_der[0] = ecurrent;
-  energy_and_der[1] = der_e_cur;
-}
-
-/* ----------------------------------------------------------------------
-  Calculate step length which satisfies approximate Wolfe conditions
-  using the cubic interpolation
-------------------------------------------------------------------------- */
-
-int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
-{
-  double e_and_d[2] = {0.0,0.0};
-  double alpha,c1,c2,c3;
-  double **sp = atom->sp;
-  int nlocal = atom->nlocal;
-
-  make_step(b,e_and_d);
-  ecurrent = e_and_d[0];
-  der_e_cur = e_and_d[1];
-  index++;
-
-  if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 5){
-    MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
-    for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = b * p_s[i];
-    }
-    return 1;
-  }
-  else{
-    double r,f0,f1,df0,df1;
-    r = b - a;
-    f0 = eprevious;
-    f1 = ecurrent;
-    df0 = der_e_pr;
-    df1 = der_e_cur;
-
-    c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
-    c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
-    c3 = df0;
-
-    // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4
-    // has minimum at alpha below. We do not check boundaries.
-
-    alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
-    MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world);
-
-    if (alpha < 0.0) alpha = r/2.0;
-
-    for (int i = 0; i < nlocal; i++) {
-      for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
-    }
-    calc_and_make_step(0.0, alpha, index);
-   }
-
-  return 0;
-}
-
-/* ----------------------------------------------------------------------
-  Approximate Wolfe conditions:
-  William W. Hager and Hongchao Zhang
-  SIAM J. optim., 16(1), 170-192. (23 pages)
-------------------------------------------------------------------------- */
-
-int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
-
-  double eps = 1.0e-6;
-  double delta = 0.1;
-  double sigma = 0.9;
-
-  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
-    return 1;
-  else
-    return 0;
-}
-
-double MinSpinOSO_LBFGS_LS::maximum_rotation(double *p)
-{
-  double norm2,norm2_global,scaling,alpha;
-  int nlocal = atom->nlocal;
-  int ntotal = 0;
-
-  norm2 = 0.0;
-  for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i];
-
-  MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world);
-  if (update->multireplica == 1) {
-    norm2 = norm2_global;
-    MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-  }
-  MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world);
-  if (update->multireplica == 1) {
-    nlocal = ntotal;
-    MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld);
-  }
-
-  scaling = (maxepsrot * sqrt((double) ntotal / norm2_global));
-
-  if (scaling < 1.0) alpha = scaling;
-  else alpha = 1.0;
-
-  return alpha;
-}
\ No newline at end of file
diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h
deleted file mode 100644
index a253808923..0000000000
--- a/src/SPIN/min_spin_oso_lbfgs_ls.h
+++ /dev/null
@@ -1,79 +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 MINIMIZE_CLASS
-
-MinimizeStyle(spin/oso_lbfgs_ls, MinSpinOSO_LBFGS_LS)
-
-#else
-
-#ifndef LMP_MIN_SPIN_OSO_LBFGS_LS_H
-#define LMP_MIN_SPIN_OSO_LBFGS_LS_H
-
-#include "min.h"
-
-namespace LAMMPS_NS {
-
-class MinSpinOSO_LBFGS_LS : public Min {
-
-public:
-    MinSpinOSO_LBFGS_LS(class LAMMPS *);
-    virtual ~MinSpinOSO_LBFGS_LS();
-    void init();
-    void setup_style();
-    int modify_param(int, char **);
-    void reset_vectors();
-    int iterate(int);
-    void advance_spins();
-    double fmnorm2();
-    void calc_gradient();
-    void calc_search_direction();
-    double maximum_rotation(double *);
-private:
-    int ireplica,nreplica; // for neb
-
-    int nlocal_max;		// max value of nlocal (for size of lists)
-
-    double *spvec;		// variables for atomic dof, as 1d vector
-    double *fmvec;		// variables for atomic dof, as 1d vector
-
-    double *g_cur;  	// current gradient vector
-    double *g_old;  	// gradient vector at previous step
-    double *p_s;  		// search direction vector
-    double **ds;  		// change in rotation matrix between two iterations, da
-    double **dy;        // change in gradients between two iterations, dg
-    double *rho;        // estimation of curvature
-    double **sp_copy;   // copy of the spins
-
-    int num_mem;        // number of stored steps
-    int local_iter;     // for neb
-
-    double der_e_cur;   // current derivative along search dir.
-    double der_e_pr;    // previous derivative along search dir.
-
-    int use_line_search; // use line search or not.
-    double maxepsrot;
-
-    void vm3(const double *, const double *, double *);
-    void rodrigues_rotation(const double *, double *);
-    int calc_and_make_step(double, double, int);
-    int awc(double, double, double, double);
-    void make_step(double, double *);
-
-    bigint last_negative;
-};
-
-}
-
-#endif
-#endif

From aa5263f729d6cfb996e7b0033c6737b1a6e5d8c9 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Fri, 19 Jul 2019 13:46:26 +0000
Subject: [PATCH 043/237] restructure a bit

---
 src/SPIN/min_spin_oso_lbfgs.h | 47 +++++++++++++++--------------------
 1 file changed, 20 insertions(+), 27 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index 91c900f244..48d1b47837 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -25,8 +25,7 @@ MinimizeStyle(spin/oso_lbfgs, MinSpinOSO_LBFGS)
 namespace LAMMPS_NS {
 
 class MinSpinOSO_LBFGS: public Min {
-
-public:
+  public:
     MinSpinOSO_LBFGS(class LAMMPS *);
     virtual ~MinSpinOSO_LBFGS();
     void init();
@@ -34,42 +33,36 @@ public:
     int modify_param(int, char **);
     void reset_vectors();
     int iterate(int);
+  private:
+    int ireplica,nreplica; // for neb
+    double *spvec;		// variables for atomic dof, as 1d vector
+    double *fmvec;		// variables for atomic dof, as 1d vector
+    double *g_cur;  	// current gradient vector
+    double *g_old;  	// gradient vector at previous step
+    double *p_s;  		// search direction vector
+    double **sp_copy;   // copy of the spins
+    int local_iter;     // for neb
+    int nlocal_max;		// max value of nlocal (for size of lists)
+
     void advance_spins();
     double fmnorm2();
     void calc_gradient();
     void calc_search_direction();
     double maximum_rotation(double *);
-private:
-    int ireplica,nreplica; // for neb
-
-    int nlocal_max;		// max value of nlocal (for size of lists)
-
-    double *spvec;		// variables for atomic dof, as 1d vector
-    double *fmvec;		// variables for atomic dof, as 1d vector
-
-    double *g_cur;  	// current gradient vector
-    double *g_old;  	// gradient vector at previous step
-    double *p_s;  		// search direction vector
-    double **ds;  		// change in rotation matrix between two iterations, da
-    double **dy;        // change in gradients between two iterations, dg
-    double *rho;        // estimation of curvature
-    double **sp_copy;   // copy of the spins
-
-    int num_mem;        // number of stored steps
-    int local_iter;     // for neb
-
-    double der_e_cur;   // current derivative along search dir.
-    double der_e_pr;    // previous derivative along search dir.
-
-    int use_line_search; // use line search or not.
-    double maxepsrot;
-
     void vm3(const double *, const double *, double *);
     void rodrigues_rotation(const double *, double *);
     int calc_and_make_step(double, double, int);
     int awc(double, double, double, double);
     void make_step(double, double *);
+    double der_e_cur;   // current derivative along search dir.
+    double der_e_pr;    // previous derivative along search dir.
+    int use_line_search; // use line search or not.
+    double maxepsrot;
 
+    double **ds;  		// change in rotation matrix between two iterations, da
+    double **dy;        // change in gradients between two iterations, dg
+    double *rho;        // estimation of curvature
+    int num_mem;        // number of stored steps
     bigint last_negative;
 };
 

From b31548df2e84ded3b50ebbbd53ae94b2cf912e35 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Fri, 19 Jul 2019 16:00:08 +0000
Subject: [PATCH 044/237] convergence criterion based on maximum toque at atom.
 Minor changes

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 62 +++++++++++++++++++++------------
 src/SPIN/min_spin_oso_lbfgs.h   |  2 +-
 2 files changed, 40 insertions(+), 24 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 7f716da63d..8d05ea63d8 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -212,25 +212,25 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
 
-    if (local_iter == 0)
-      ecurrent = energy_force(0);
-
     if (use_line_search) {
 
       // here we need to do line search
+      if (local_iter == 0)
+        calc_gradient();
+
       calc_search_direction();
       der_e_cur = 0.0;
-      for (int i = 0; i < 3 * nlocal; i++) {
+      for (int i = 0; i < 3 * nlocal; i++)
         der_e_cur += g_cur[i] * p_s[i];
-      }
       MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
       der_e_cur = der_e_cur_tmp;
       if (update->multireplica == 1) {
         MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       }
-      for (int i = 0; i < nlocal; i++) {
-        for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j];
-      }
+      for (int i = 0; i < nlocal; i++)
+        for (int j = 0; j < 3; j++)
+      sp_copy[i][j] = sp[i][j];
+
       eprevious = ecurrent;
       der_e_pr = der_e_cur;
       calc_and_make_step(0.0, 1.0, 0);
@@ -253,7 +253,6 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
       calc_search_direction();
       advance_spins();
       }
-      neval++;
       eprevious = ecurrent;
       ecurrent = energy_force(0);
       neval++;
@@ -282,7 +281,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      fmdotfm = fmnorm2();
+      fmdotfm = max_torque();
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
@@ -314,8 +313,7 @@ void MinSpinOSO_LBFGS::calc_gradient()
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
   double **fm = atom->fm;
-  double tdampx, tdampy, tdampz;
-  
+
   // loop on all spins on proc.
 
   for (int i = 0; i < nlocal; i++) {
@@ -542,21 +540,39 @@ void MinSpinOSO_LBFGS::advance_spins()
 }
 
 /* ----------------------------------------------------------------------
-   compute and return ||mag. torque||_2^2 / N
+   compute and return  max_i||mag. torque_i||_2
 ------------------------------------------------------------------------- */
 
-double MinSpinOSO_LBFGS::fmnorm2() {
-  double norm2, norm2_global;
+double MinSpinOSO_LBFGS::max_torque()
+{
+  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
   int nlocal = atom->nlocal;
-  int ntotal = 0;
 
-  norm2 = 0.0;
-  for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i];
-  MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world);
-  MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world);
-  double ans = norm2_global / (double) ntotal;
-  MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world);
-  return ans;
+  // finding max fm on this proc.
+
+  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    fmsq = 0.0;
+    for (int j = 0; j < 3; j++)
+      fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
+    fmaxsqone = MAX(fmaxsqone,fmsq);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqloc = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // finding max fm over all replicas, if necessary
+  // this communicator would be invalid for multiprocess replicas
+
+  fmaxsqall = fmaxsqloc;
+  if (update->multireplica == 1) {
+    fmaxsqall = fmaxsqloc;
+    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
+  }
+
+  return sqrt(fmaxsqall);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index 48d1b47837..d74898aa8c 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -45,7 +45,6 @@ class MinSpinOSO_LBFGS: public Min {
     int nlocal_max;		// max value of nlocal (for size of lists)
 
     void advance_spins();
-    double fmnorm2();
     void calc_gradient();
     void calc_search_direction();
     double maximum_rotation(double *);
@@ -54,6 +53,7 @@ class MinSpinOSO_LBFGS: public Min {
     int calc_and_make_step(double, double, int);
     int awc(double, double, double, double);
     void make_step(double, double *);
+    double max_torque();
     double der_e_cur;   // current derivative along search dir.
     double der_e_pr;    // previous derivative along search dir.
     int use_line_search; // use line search or not.

From 3b7bb668aecc3f32d32c1eb4061a112e07536e5b Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Fri, 19 Jul 2019 16:41:51 +0000
Subject: [PATCH 045/237] conjugate gradients with line search

---
 src/SPIN/min_spin_oso_cg2.cpp | 665 ++++++++++++++++++++++++++++++++++
 src/SPIN/min_spin_oso_cg2.h   |  68 ++++
 2 files changed, 733 insertions(+)
 create mode 100644 src/SPIN/min_spin_oso_cg2.cpp
 create mode 100644 src/SPIN/min_spin_oso_cg2.h

diff --git a/src/SPIN/min_spin_oso_cg2.cpp b/src/SPIN/min_spin_oso_cg2.cpp
new file mode 100644
index 0000000000..23873e24f2
--- /dev/null
+++ b/src/SPIN/min_spin_oso_cg2.cpp
@@ -0,0 +1,665 @@
+/* ----------------------------------------------------------------------
+   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: Aleksei Ivanov (University of Iceland)
+                         Julien Tranchida (SNL)
+
+   Please cite the related publication:
+   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust 
+   Algorithm for the Minimisation of the Energy of Spin Systems. arXiv 
+   preprint arXiv:1904.02669.
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include "min_spin_oso_cg2.h"
+#include "universe.h"
+#include "atom.h"
+#include "citeme.h"
+#include "force.h"
+#include "update.h"
+#include "output.h"
+#include "timer.h"
+#include "error.h"
+#include "memory.h"
+#include "modify.h"
+#include "math_special.h"
+#include "math_const.h"
+#include "universe.h"
+#include <iostream>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+static const char cite_minstyle_spin_oso_cg2[] =
+  "min_style spin/oso_cg2 command:\n\n"
+  "@article{ivanov2019fast,\n"
+  "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
+  "Spin Systems},\n"
+  "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n"
+  "journal={arXiv preprint arXiv:1904.02669},\n"
+  "year={2019}\n"
+  "}\n\n";
+
+// EPS_ENERGY = minimum normalization for energy tolerance
+
+#define EPS_ENERGY 1.0e-8
+
+#define DELAYSTEP 5
+
+
+/* ---------------------------------------------------------------------- */
+
+MinSpinOSO_CG2::MinSpinOSO_CG2(LAMMPS *lmp) :
+  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg2);
+  nlocal_max = 0;
+
+  // nreplica = number of partitions
+  // ireplica = which world I am in universe
+
+  nreplica = universe->nworlds;
+  ireplica = universe->iworld;
+  use_line_search = 1;
+  maxepsrot = MY_2PI / (100.0);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+MinSpinOSO_CG2::~MinSpinOSO_CG2()
+{
+  memory->destroy(g_old);
+  memory->destroy(g_cur);
+  memory->destroy(p_s);
+  if (use_line_search)
+    memory->destroy(sp_copy);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinSpinOSO_CG2::init()
+{
+  local_iter = 0;
+  der_e_cur = 0.0;
+  der_e_pr = 0.0;
+
+  Min::init();
+
+  last_negative = update->ntimestep;
+
+  // allocate tables
+
+  nlocal_max = atom->nlocal;
+  memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg2:g_old");
+  memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg2:g_cur");
+  memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg2:p_s");
+  if (use_line_search)
+    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg2:sp_copy");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MinSpinOSO_CG2::setup_style()
+{
+  double **v = atom->v;
+  int nlocal = atom->nlocal;
+
+  // check if the atom/spin style is defined
+
+  if (!atom->sp_flag)
+    error->all(FLERR,"min/spin_oso_cg2 requires atom/spin style");
+
+  for (int i = 0; i < nlocal; i++)
+    v[i][0] = v[i][1] = v[i][2] = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int MinSpinOSO_CG2::modify_param(int narg, char **arg)
+{
+
+  if (strcmp(arg[0],"line_search") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    use_line_search = force->numeric(FLERR,arg[1]);
+    return 2;
+  }
+  if (strcmp(arg[0],"discrete_factor") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    double discrete_factor;
+    discrete_factor = force->numeric(FLERR,arg[1]);
+    maxepsrot = MY_2PI / discrete_factor;
+    return 2;
+  }
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   set current vector lengths and pointers
+   called after atoms have migrated
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_CG2::reset_vectors()
+{
+  // atomic dof
+
+  // size sp is 4N vector
+  nvec = 4 * atom->nlocal;
+  if (nvec) spvec = atom->sp[0];
+
+  nvec = 3 * atom->nlocal;
+  if (nvec) fmvec = atom->fm[0];
+
+  if (nvec) xvec = atom->x[0];
+  if (nvec) fvec = atom->f[0];
+}
+
+/* ----------------------------------------------------------------------
+   minimization via damped spin dynamics
+------------------------------------------------------------------------- */
+
+int MinSpinOSO_CG2::iterate(int maxiter)
+{
+  int nlocal = atom->nlocal;
+  bigint ntimestep;
+  double fmdotfm;
+  int flag, flagall;
+  double **sp = atom->sp;
+  double der_e_cur_tmp = 0.0;
+
+  if (nlocal_max < nlocal) {
+    nlocal_max = nlocal;
+    local_iter = 0;
+    nlocal_max = nlocal;
+    memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg2:g_old");
+    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg2:g_cur");
+    memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg2:p_s");
+    if (use_line_search)
+      memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg2:sp_copy");
+  }
+
+  for (int iter = 0; iter < maxiter; iter++) {
+
+    if (timer->check_timeout(niter))
+      return TIMEOUT;
+  
+    ntimestep = ++update->ntimestep;
+    niter++;
+  
+    // optimize timestep accross processes / replicas
+    // need a force calculation for timestep optimization
+
+    if (use_line_search) {
+
+      // here we need to do line search
+      if (local_iter == 0)
+        calc_gradient();
+
+      calc_search_direction();
+      der_e_cur = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++)
+        der_e_cur += g_cur[i] * p_s[i];
+      MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
+      der_e_cur = der_e_cur_tmp;
+      if (update->multireplica == 1) {
+        MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      }
+      for (int i = 0; i < nlocal; i++)
+        for (int j = 0; j < 3; j++)
+      sp_copy[i][j] = sp[i][j];
+
+      eprevious = ecurrent;
+      der_e_pr = der_e_cur;
+      calc_and_make_step(0.0, 1.0, 0);
+    }
+    else{
+
+      // here we don't do line search
+      // but use cutoff rotation angle
+      // if gneb calc., nreplica > 1
+      // then calculate gradients and advance spins
+      // of intermediate replicas only
+
+      if (nreplica > 1) {
+      if(ireplica != 0 && ireplica != nreplica-1)
+      calc_gradient();
+      calc_search_direction();
+      advance_spins();
+      } else{
+      calc_gradient();
+      calc_search_direction();
+      advance_spins();
+      }
+      eprevious = ecurrent;
+      ecurrent = energy_force(0);
+      neval++;
+    }
+
+    //// energy tolerance criterion
+    //// only check after DELAYSTEP elapsed since velocties reset to 0
+    //// sync across replicas if running multi-replica minimization
+  
+    if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
+      if (update->multireplica == 0) {
+        if (fabs(ecurrent-eprevious) <
+            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+          return ETOL;
+      } else {
+        if (fabs(ecurrent-eprevious) <
+            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
+          flag = 0;
+        else flag = 1;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return ETOL;
+      }
+    }
+
+    // magnetic torque tolerance criterion
+    // sync across replicas if running multi-replica minimization
+
+    if (update->ftol > 0.0) {
+      fmdotfm = max_torque();
+      if (update->multireplica == 0) {
+        if (fmdotfm < update->ftol*update->ftol) return FTOL;
+      } else {
+        if (fmdotfm < update->ftol*update->ftol) flag = 0;
+        else flag = 1;
+        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
+        if (flagall == 0) return FTOL;
+      }
+    }
+
+    // output for thermo, dump, restart files
+
+    if (output->next == ntimestep) {
+      timer->stamp();
+      output->write(ntimestep);
+      timer->stamp(Timer::OUTPUT);
+    }
+  }
+
+  return MAXITER;
+}
+
+/* ----------------------------------------------------------------------
+   calculate gradients
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_CG2::calc_gradient()
+{
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double hbar = force->hplanck/MY_2PI;
+
+  // loop on all spins on proc.
+
+  for (int i = 0; i < nlocal; i++) {
+    
+    // calculate gradients
+    
+    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * hbar;
+    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * hbar;
+    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * hbar;
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   search direction:
+   The Fletcher-Reeves conj. grad. method
+   See Jorge Nocedal and Stephen J. Wright 'Numerical
+   Optimization' Second Edition, 2006 (p. 121)
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_CG2::calc_search_direction()
+{
+  int nlocal = atom->nlocal;
+  double g2old = 0.0;
+  double g2 = 0.0;
+  double beta = 0.0;
+
+  double g2_global = 0.0;
+  double g2old_global = 0.0;
+  double scaling = 1.0;
+
+  if (use_line_search == 0)
+    scaling = maximum_rotation(g_cur);
+
+  if (local_iter == 0 || local_iter % 5 == 0){ 	// steepest descent direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = -g_cur[i] * scaling;
+      g_old[i] = g_cur[i];
+    }
+  } else { 				// conjugate direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      g2old += g_old[i] * g_old[i];
+      g2 += g_cur[i] * g_cur[i];
+    }
+
+    // now we need to collect/broadcast beta on this replica
+    // different replica can have different beta for now.
+    // need to check what is beta for GNEB
+
+    MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);
+
+    // Sum over all replicas. Good for GNEB.
+    if (update->multireplica == 1) {
+      g2 = g2_global;
+      g2old = g2old_global;
+      MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    }
+
+    if (fabs(g2_global) < 1.0e-60) beta = 0.0;
+    else beta = g2_global / g2old_global;
+    // calculate conjugate direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = (beta * p_s[i] - g_cur[i])*scaling;
+      g_old[i] = g_cur[i];
+    }
+  }
+
+  local_iter++;
+}
+
+/* ----------------------------------------------------------------------
+   rotation of spins along the search direction
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_CG2::advance_spins()
+{
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double tdampx, tdampy, tdampz;
+  double rot_mat[9]; // exponential of matrix made of search direction
+  double s_new[3];
+
+  // loop on all spins on proc.
+
+  for (int i = 0; i < nlocal; i++) {
+    rodrigues_rotation(p_s + 3 * i, rot_mat);
+    
+    // rotate spins
+    
+    vm3(rot_mat, sp[i], s_new);
+    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute and return  max_i||mag. torque_i||_2
+------------------------------------------------------------------------- */
+
+double MinSpinOSO_CG2::max_torque()
+{
+  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
+  int nlocal = atom->nlocal;
+
+  // finding max fm on this proc.
+
+  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    fmsq = 0.0;
+    for (int j = 0; j < 3; j++)
+      fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
+    fmaxsqone = MAX(fmaxsqone,fmsq);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqloc = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // finding max fm over all replicas, if necessary
+  // this communicator would be invalid for multiprocess replicas
+
+  fmaxsqall = fmaxsqloc;
+  if (update->multireplica == 1) {
+    fmaxsqall = fmaxsqloc;
+    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
+  }
+
+  return sqrt(fmaxsqall);
+}
+
+/* ----------------------------------------------------------------------
+  calculate 3x3 matrix exponential using Rodrigues' formula
+  (R. Murray, Z. Li, and S. Shankar Sastry,
+  A Mathematical Introduction to
+  Robotic Manipulation (1994), p. 28 and 30).
+  
+  upp_tr - vector x, y, z so that one calculate
+  U = exp(A) with A= [[0, x, y],
+                      [-x, 0, z],
+                      [-y, -z, 0]]
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_CG2::rodrigues_rotation(const double *upp_tr, double *out)
+{
+  double theta,A,B,D,x,y,z;
+  double s1,s2,s3,a1,a2,a3;
+
+  if (fabs(upp_tr[0]) < 1.0e-40 &&
+      fabs(upp_tr[1]) < 1.0e-40 &&
+      fabs(upp_tr[2]) < 1.0e-40){
+
+    // if upp_tr is zero, return unity matrix
+    for(int k = 0; k < 3; k++){
+      for(int m = 0; m < 3; m++){
+    if (m == k) out[3 * k + m] = 1.0;
+    else out[3 * k + m] = 0.0;
+        }
+    }
+    return;
+  }
+
+  theta = sqrt(upp_tr[0] * upp_tr[0] +
+               upp_tr[1] * upp_tr[1] +
+               upp_tr[2] * upp_tr[2]);
+
+  A = cos(theta);
+  B = sin(theta);
+  D = 1 - A;
+  x = upp_tr[0]/theta;
+  y = upp_tr[1]/theta;
+  z = upp_tr[2]/theta;
+
+  // diagonal elements of U
+
+  out[0] = A + z * z * D;
+  out[4] = A + y * y * D;
+  out[8] = A + x * x * D;
+
+  // off diagonal of U
+
+  s1 = -y * z *D;
+  s2 = x * z * D;
+  s3 = -x * y * D;
+
+  a1 = x * B;
+  a2 = y * B;
+  a3 = z * B;
+
+  out[1] = s1 + a1;
+  out[3] = s1 - a1;
+  out[2] = s2 + a2;
+  out[6] = s2 - a2;
+  out[5] = s3 + a3;
+  out[7] = s3 - a3;
+
+}
+
+/* ----------------------------------------------------------------------
+  out = vector^T x m,
+  m -- 3x3 matrix , v -- 3-d vector
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_CG2::vm3(const double *m, const double *v, double *out)
+{
+  for(int i = 0; i < 3; i++){
+    out[i] *= 0.0;
+    for(int j = 0; j < 3; j++)
+    out[i] += *(m + 3 * j + i) * v[j];
+  }
+}
+
+
+void MinSpinOSO_CG2::make_step(double c, double *energy_and_der)
+{
+  double p_scaled[3];
+  int nlocal = atom->nlocal;
+  double rot_mat[9]; // exponential of matrix made of search direction
+  double s_new[3];
+  double **sp = atom->sp;
+  double der_e_cur_tmp = 0.0;;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    // scale the search direction
+
+    for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
+
+    // calculate rotation matrix
+
+    rodrigues_rotation(p_scaled, rot_mat);
+
+    // rotate spins
+
+    vm3(rot_mat, sp[i], s_new);
+    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
+  }
+
+  ecurrent = energy_force(0);
+  calc_gradient();
+  neval++;
+  der_e_cur = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) {
+    der_e_cur += g_cur[i] * p_s[i];
+  }
+  MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
+  der_e_cur = der_e_cur_tmp;
+  if (update->multireplica == 1) {
+    MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+  }
+
+  energy_and_der[0] = ecurrent;
+  energy_and_der[1] = der_e_cur;
+}
+
+/* ----------------------------------------------------------------------
+  Calculate step length which satisfies approximate Wolfe conditions
+  using the cubic interpolation
+------------------------------------------------------------------------- */
+
+int MinSpinOSO_CG2::calc_and_make_step(double a, double b, int index)
+{
+  double e_and_d[2] = {0.0,0.0};
+  double alpha,c1,c2,c3;
+  double **sp = atom->sp;
+  int nlocal = atom->nlocal;
+
+  make_step(b,e_and_d);
+  ecurrent = e_and_d[0];
+  der_e_cur = e_and_d[1];
+  index++;
+
+  if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 10){
+    MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = b * p_s[i];
+    }
+    return 1;
+  }
+  else{
+    double r,f0,f1,df0,df1;
+    r = b - a;
+    f0 = eprevious;
+    f1 = ecurrent;
+    df0 = der_e_pr;
+    df1 = der_e_cur;
+
+    c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
+    c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
+    c3 = df0;
+
+    // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4
+    // has minimum at alpha below. We do not check boundaries.
+
+    alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
+    MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world);
+
+    if (alpha < 0.0) alpha = r/2.0;
+
+    std::cout << alpha << "\n";
+
+    for (int i = 0; i < nlocal; i++) {
+      for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
+    }
+    calc_and_make_step(0.0, alpha, index);
+   }
+
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+  Approximate Wolfe conditions:
+  William W. Hager and Hongchao Zhang
+  SIAM J. optim., 16(1), 170-192. (23 pages)
+------------------------------------------------------------------------- */
+
+int MinSpinOSO_CG2::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
+
+  double eps = 1.0e-6;
+  double delta = 0.1;
+  double sigma = 0.9;
+
+  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
+    return 1;
+  else
+    return 0;
+}
+
+double MinSpinOSO_CG2::maximum_rotation(double *p)
+{
+  double norm2,norm2_global,scaling,alpha;
+  int nlocal = atom->nlocal;
+  int ntotal = 0;
+
+  norm2 = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i];
+
+  MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world);
+  if (update->multireplica == 1) {
+    norm2 = norm2_global;
+    MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+  }
+  MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world);
+  if (update->multireplica == 1) {
+    nlocal = ntotal;
+    MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld);
+  }
+
+  scaling = (maxepsrot * sqrt((double) ntotal / norm2_global));
+
+  if (scaling < 1.0) alpha = scaling;
+  else alpha = 1.0;
+
+  return alpha;
+}
\ No newline at end of file
diff --git a/src/SPIN/min_spin_oso_cg2.h b/src/SPIN/min_spin_oso_cg2.h
new file mode 100644
index 0000000000..c96e82ca8e
--- /dev/null
+++ b/src/SPIN/min_spin_oso_cg2.h
@@ -0,0 +1,68 @@
+/* -*- 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 MINIMIZE_CLASS
+
+MinimizeStyle(spin/oso_cg2, MinSpinOSO_CG2)
+
+#else
+
+#ifndef LMP_MIN_SPIN_OSO_CG2_H
+#define LMP_MIN_SPIN_OSO_CG2_H
+
+#include "min.h"
+
+namespace LAMMPS_NS {
+
+class MinSpinOSO_CG2: public Min {
+  public:
+    MinSpinOSO_CG2(class LAMMPS *);
+    virtual ~MinSpinOSO_CG2();
+    void init();
+    void setup_style();
+    int modify_param(int, char **);
+    void reset_vectors();
+    int iterate(int);
+  private:
+    int ireplica,nreplica; // for neb
+    double *spvec;		// variables for atomic dof, as 1d vector
+    double *fmvec;		// variables for atomic dof, as 1d vector
+    double *g_cur;  	// current gradient vector
+    double *g_old;  	// gradient vector at previous step
+    double *p_s;  		// search direction vector
+    double **sp_copy;   // copy of the spins
+    int local_iter;     // for neb
+    int nlocal_max;		// max value of nlocal (for size of lists)
+
+    void advance_spins();
+    void calc_gradient();
+    void calc_search_direction();
+    double maximum_rotation(double *);
+    void vm3(const double *, const double *, double *);
+    void rodrigues_rotation(const double *, double *);
+    int calc_and_make_step(double, double, int);
+    int awc(double, double, double, double);
+    void make_step(double, double *);
+    double max_torque();
+    double der_e_cur;   // current derivative along search dir.
+    double der_e_pr;    // previous derivative along search dir.
+    int use_line_search; // use line search or not.
+    double maxepsrot;
+
+    bigint last_negative;
+};
+
+}
+
+#endif
+#endif

From a96e6f220a9dcf26221121a969ee690f06ae2212 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Fri, 19 Jul 2019 13:36:57 -0700
Subject: [PATCH 046/237] updated fix_langevin and made example

---
 examples/gjf/argon.lmp        | 886 ++++++++++++++++++++++++++++++++++
 examples/gjf/ff-argon.lmp     |  20 +
 examples/gjf/in.argon         | 162 +++++++
 examples/gjf/out.argon        | 249 ++++++++++
 examples/gjf/trajectory.0.dcd | Bin 0 -> 439092 bytes
 src/fix_langevin.cpp          | 272 +++++++++--
 src/fix_langevin.h            |   7 +-
 7 files changed, 1550 insertions(+), 46 deletions(-)
 create mode 100644 examples/gjf/argon.lmp
 create mode 100644 examples/gjf/ff-argon.lmp
 create mode 100644 examples/gjf/in.argon
 create mode 100644 examples/gjf/out.argon
 create mode 100644 examples/gjf/trajectory.0.dcd

diff --git a/examples/gjf/argon.lmp b/examples/gjf/argon.lmp
new file mode 100644
index 0000000000..00214b4c54
--- /dev/null
+++ b/examples/gjf/argon.lmp
@@ -0,0 +1,886 @@
+LAMMPS description
+
+     864      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      32.146000     xlo xhi
+  0.0000000      32.146000     ylo yhi
+  0.0000000      32.146000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      2.6790000      2.6790000
+      2      2      1      0.0000000      0.0000000      2.6790000      8.0360000
+      3      3      1      0.0000000      0.0000000      2.6790000     13.3940000
+      4      4      1      0.0000000      0.0000000      2.6790000     18.7520000
+      5      5      1      0.0000000      0.0000000      2.6790000     24.1090000
+      6      6      1      0.0000000      0.0000000      2.6790000     29.4670000
+      7      7      1      0.0000000      0.0000000      8.0360000      2.6790000
+      8      8      1      0.0000000      0.0000000      8.0360000      8.0360000
+      9      9      1      0.0000000      0.0000000      8.0360000     13.3940000
+     10     10      1      0.0000000      0.0000000      8.0360000     18.7520000
+     11     11      1      0.0000000      0.0000000      8.0360000     24.1090000
+     12     12      1      0.0000000      0.0000000      8.0360000     29.4670000
+     13     13      1      0.0000000      0.0000000     13.3940000      2.6790000
+     14     14      1      0.0000000      0.0000000     13.3940000      8.0360000
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+     98     98      1      0.0000000     10.7150000     24.1090000      8.0360000
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+    101    101      1      0.0000000     10.7150000     24.1090000     24.1090000
+    102    102      1      0.0000000     10.7150000     24.1090000     29.4670000
+    103    103      1      0.0000000     10.7150000     29.4670000      2.6790000
+    104    104      1      0.0000000     10.7150000     29.4670000      8.0360000
+    105    105      1      0.0000000     10.7150000     29.4670000     13.3940000
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+    107    107      1      0.0000000     10.7150000     29.4670000     24.1090000
+    108    108      1      0.0000000     10.7150000     29.4670000     29.4670000
+    109    109      1      0.0000000     16.0730000      2.6790000      2.6790000
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+    111    111      1      0.0000000     16.0730000      2.6790000     13.3940000
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+    116    116      1      0.0000000     16.0730000      8.0360000      8.0360000
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+    700    700      1      0.0000000      5.3580000     16.0730000     21.4310000
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+    703    703      1      0.0000000      5.3580000     21.4310000      5.3580000
+    704    704      1      0.0000000      5.3580000     21.4310000     10.7150000
+    705    705      1      0.0000000      5.3580000     21.4310000     16.0730000
+    706    706      1      0.0000000      5.3580000     21.4310000     21.4310000
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+    709    709      1      0.0000000      5.3580000     26.7880000      5.3580000
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+    712    712      1      0.0000000      5.3580000     26.7880000     21.4310000
+    713    713      1      0.0000000      5.3580000     26.7880000     26.7880000
+    714    714      1      0.0000000      5.3580000     26.7880000     32.1460000
+    715    715      1      0.0000000      5.3580000     32.1460000      5.3580000
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+    720    720      1      0.0000000      5.3580000     32.1460000     32.1460000
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+    722    722      1      0.0000000     10.7150000      5.3580000     10.7150000
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+    727    727      1      0.0000000     10.7150000     10.7150000      5.3580000
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+    735    735      1      0.0000000     10.7150000     16.0730000     16.0730000
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+    738    738      1      0.0000000     10.7150000     16.0730000     32.1460000
+    739    739      1      0.0000000     10.7150000     21.4310000      5.3580000
+    740    740      1      0.0000000     10.7150000     21.4310000     10.7150000
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+    742    742      1      0.0000000     10.7150000     21.4310000     21.4310000
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+    745    745      1      0.0000000     10.7150000     26.7880000      5.3580000
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+    751    751      1      0.0000000     10.7150000     32.1460000      5.3580000
+    752    752      1      0.0000000     10.7150000     32.1460000     10.7150000
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+    755    755      1      0.0000000     10.7150000     32.1460000     26.7880000
+    756    756      1      0.0000000     10.7150000     32.1460000     32.1460000
+    757    757      1      0.0000000     16.0730000      5.3580000      5.3580000
+    758    758      1      0.0000000     16.0730000      5.3580000     10.7150000
+    759    759      1      0.0000000     16.0730000      5.3580000     16.0730000
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+    763    763      1      0.0000000     16.0730000     10.7150000      5.3580000
+    764    764      1      0.0000000     16.0730000     10.7150000     10.7150000
+    765    765      1      0.0000000     16.0730000     10.7150000     16.0730000
+    766    766      1      0.0000000     16.0730000     10.7150000     21.4310000
+    767    767      1      0.0000000     16.0730000     10.7150000     26.7880000
+    768    768      1      0.0000000     16.0730000     10.7150000     32.1460000
+    769    769      1      0.0000000     16.0730000     16.0730000      5.3580000
+    770    770      1      0.0000000     16.0730000     16.0730000     10.7150000
+    771    771      1      0.0000000     16.0730000     16.0730000     16.0730000
+    772    772      1      0.0000000     16.0730000     16.0730000     21.4310000
+    773    773      1      0.0000000     16.0730000     16.0730000     26.7880000
+    774    774      1      0.0000000     16.0730000     16.0730000     32.1460000
+    775    775      1      0.0000000     16.0730000     21.4310000      5.3580000
+    776    776      1      0.0000000     16.0730000     21.4310000     10.7150000
+    777    777      1      0.0000000     16.0730000     21.4310000     16.0730000
+    778    778      1      0.0000000     16.0730000     21.4310000     21.4310000
+    779    779      1      0.0000000     16.0730000     21.4310000     26.7880000
+    780    780      1      0.0000000     16.0730000     21.4310000     32.1460000
+    781    781      1      0.0000000     16.0730000     26.7880000      5.3580000
+    782    782      1      0.0000000     16.0730000     26.7880000     10.7150000
+    783    783      1      0.0000000     16.0730000     26.7880000     16.0730000
+    784    784      1      0.0000000     16.0730000     26.7880000     21.4310000
+    785    785      1      0.0000000     16.0730000     26.7880000     26.7880000
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+    787    787      1      0.0000000     16.0730000     32.1460000      5.3580000
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+    789    789      1      0.0000000     16.0730000     32.1460000     16.0730000
+    790    790      1      0.0000000     16.0730000     32.1460000     21.4310000
+    791    791      1      0.0000000     16.0730000     32.1460000     26.7880000
+    792    792      1      0.0000000     16.0730000     32.1460000     32.1460000
+    793    793      1      0.0000000     21.4310000      5.3580000      5.3580000
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+    795    795      1      0.0000000     21.4310000      5.3580000     16.0730000
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+    806    806      1      0.0000000     21.4310000     16.0730000     10.7150000
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+    808    808      1      0.0000000     21.4310000     16.0730000     21.4310000
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+    814    814      1      0.0000000     21.4310000     21.4310000     21.4310000
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+    819    819      1      0.0000000     21.4310000     26.7880000     16.0730000
+    820    820      1      0.0000000     21.4310000     26.7880000     21.4310000
+    821    821      1      0.0000000     21.4310000     26.7880000     26.7880000
+    822    822      1      0.0000000     21.4310000     26.7880000     32.1460000
+    823    823      1      0.0000000     21.4310000     32.1460000      5.3580000
+    824    824      1      0.0000000     21.4310000     32.1460000     10.7150000
+    825    825      1      0.0000000     21.4310000     32.1460000     16.0730000
+    826    826      1      0.0000000     21.4310000     32.1460000     21.4310000
+    827    827      1      0.0000000     21.4310000     32.1460000     26.7880000
+    828    828      1      0.0000000     21.4310000     32.1460000     32.1460000
+    829    829      1      0.0000000     26.7880000      5.3580000      5.3580000
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+    831    831      1      0.0000000     26.7880000      5.3580000     16.0730000
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+    833    833      1      0.0000000     26.7880000      5.3580000     26.7880000
+    834    834      1      0.0000000     26.7880000      5.3580000     32.1460000
+    835    835      1      0.0000000     26.7880000     10.7150000      5.3580000
+    836    836      1      0.0000000     26.7880000     10.7150000     10.7150000
+    837    837      1      0.0000000     26.7880000     10.7150000     16.0730000
+    838    838      1      0.0000000     26.7880000     10.7150000     21.4310000
+    839    839      1      0.0000000     26.7880000     10.7150000     26.7880000
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+    841    841      1      0.0000000     26.7880000     16.0730000      5.3580000
+    842    842      1      0.0000000     26.7880000     16.0730000     10.7150000
+    843    843      1      0.0000000     26.7880000     16.0730000     16.0730000
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+    845    845      1      0.0000000     26.7880000     16.0730000     26.7880000
+    846    846      1      0.0000000     26.7880000     16.0730000     32.1460000
+    847    847      1      0.0000000     26.7880000     21.4310000      5.3580000
+    848    848      1      0.0000000     26.7880000     21.4310000     10.7150000
+    849    849      1      0.0000000     26.7880000     21.4310000     16.0730000
+    850    850      1      0.0000000     26.7880000     21.4310000     21.4310000
+    851    851      1      0.0000000     26.7880000     21.4310000     26.7880000
+    852    852      1      0.0000000     26.7880000     21.4310000     32.1460000
+    853    853      1      0.0000000     26.7880000     26.7880000      5.3580000
+    854    854      1      0.0000000     26.7880000     26.7880000     10.7150000
+    855    855      1      0.0000000     26.7880000     26.7880000     16.0730000
+    856    856      1      0.0000000     26.7880000     26.7880000     21.4310000
+    857    857      1      0.0000000     26.7880000     26.7880000     26.7880000
+    858    858      1      0.0000000     26.7880000     26.7880000     32.1460000
+    859    859      1      0.0000000     26.7880000     32.1460000      5.3580000
+    860    860      1      0.0000000     26.7880000     32.1460000     10.7150000
+    861    861      1      0.0000000     26.7880000     32.1460000     16.0730000
+    862    862      1      0.0000000     26.7880000     32.1460000     21.4310000
+    863    863      1      0.0000000     26.7880000     32.1460000     26.7880000
+    864    864      1      0.0000000     26.7880000     32.1460000     32.1460000
+
diff --git a/examples/gjf/ff-argon.lmp b/examples/gjf/ff-argon.lmp
new file mode 100644
index 0000000000..b6f7bc931a
--- /dev/null
+++ b/examples/gjf/ff-argon.lmp
@@ -0,0 +1,20 @@
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Ar equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Ar}      39.903
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      lj/cubic
+pair_coeff      * * 0.0102701 3.42
+
diff --git a/examples/gjf/in.argon b/examples/gjf/in.argon
new file mode 100644
index 0000000000..271882c665
--- /dev/null
+++ b/examples/gjf/in.argon
@@ -0,0 +1,162 @@
+###############################mm
+# Atom style - charge/vdw/bonded#
+#################################
+atom_style full
+
+##############################################
+#Units Metal : eV       - ps - angstrom - bar#
+#      Real  : kcal/mol - fs - angstrom - atm#
+##############################################
+units   	metal
+
+############
+#Run number#
+############
+variable run_no   equal   0             # is it a restart?
+variable res_no   equal   ${run_no}-1   # restart file number 
+
+#######################################
+#Random Seeds and Domain Decomposition#
+#######################################
+variable iseed0 equal 2357  
+variable iseed1 equal 26488 
+variable iseed2 equal 10669 
+processors      * * *
+
+###########
+#Data File#
+###########
+variable inpfile   string   argon.lmp
+variable resfile   string   final_restart.${res_no}
+variable ff_file   string   ff-argon.lmp
+
+##########
+#Run Type#
+##########
+variable minimise equal    0   #Energy Minimization
+variable md       equal    1   #Plain MD
+
+###############################
+#Molecular Dynamics Parameters#
+###############################
+variable run_no   equal        0       # is it a restart?
+
+variable ens      equal        9       # ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres, 7=stoch, 8=gjf)
+variable ts       equal        0.120   # simulation timestep (time units)
+variable nequil   equal        0       # number of equilibration steps
+variable nsteps   equal   200000       # number of MD steps
+#variable nsteps   equal   20       # number of MD steps
+
+variable temp_s   equal       10       # starting temperature
+variable temp_f   equal       10       # final simulation temperature
+variable trel     equal        1       # thermostat relaxation time
+variable tscale   equal        1       # thermostat relaxation freq - vel rescaling only
+variable deltat   equal        1       # maximum temperature change - vel rescaling only
+
+variable npttype  string       iso     # type of NPT (iso, aniso, tri, z...)
+variable pres     equal        1.01325 # pressure (NPT runs only)
+variable prel     equal        1.0     # barostat relaxation time
+
+neighbor 1 bin
+
+###################
+#Output Parameters#
+###################
+variable ntraj    equal     1000       # trajectory output frequency - all system
+variable ntraj_s  equal     -100       # trajectory output frequency - solute only
+variable nthermo  equal      200       # thermodynamic data output frequency
+
+################################
+#Energy Minimization Parameters#
+################################
+variable mtraj    equal        1       # trajectory output frequency - all system
+variable etol     equal     1e-5       # % change in energy
+variable ftol     equal     1e-5       # max force threshold (force units)
+variable maxiter  equal    10000       # max # of iterations
+
+########################
+#3D Periodic Simulation#
+########################
+boundary 	p p p
+
+#############################
+#Reading the input structure#
+#############################
+if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}"
+
+#############
+#Force Field#
+#############
+include ${ff_file}
+
+######################
+#Thermodynamic Output#
+######################
+variable str_basic string 'step time pe temp press'
+
+#MD ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)
+variable str_ens string ' '
+if "${ens} == 0" then "variable str_ens string 'etotal'"
+if "${ens} == 2" then "variable str_ens string 'vol pxx pyy pzz cella cellb cellc cellakpha cellbeta cellgamma'"
+
+#Variable for a gulp friend output
+if "${ens} >= 0" then "thermo_style custom time temp  pe  etotal press vol  cpu" &
+        "thermo ${nthermo}" &
+        "thermo_modify flush yes" 
+
+#####################
+#Energy Minimization#
+#####################
+if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise"
+  print "Doing CG minimisation"
+  dump mdcd all dcd ${mtraj} min.dcd
+  dump_modify mdcd unwrap yes
+  min_style cg
+  min_modify line quadratic
+  minimize ${etol} ${ftol} ${maxiter} ${maxiter}
+  reset_timestep 0
+  undump mdcd
+label end_minimise
+
+################
+#Timestep in ps#
+################
+timestep ${ts}
+
+##############
+#Restart file#
+##############
+restart 100000 restart.1 restart.2
+
+###################
+#Trajectory output#
+###################
+#dump  xyz all atom 1000 silicon.lammpstrj
+
+if "${ntraj} > 0" then &
+  "dump 1 all dcd ${ntraj} trajectory.${run_no}.dcd" &
+  "dump_modify 1 unwrap yes"
+
+fix mom all momentum 1 linear 1 1 1
+
+###############################################################
+#Ensembles (0=nve,1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)#
+###############################################################
+if "${md} > 0" then 'print "Setting up the ensembles"' &
+  'if "${run_no} == 0" then "velocity all create ${temp_s} ${iseed0} mom yes dist gaussian"' &
+  'if "${ens} == 0" then "fix nve all nve"' &
+  'if "${ens} == 1" then "fix nvt all nvt temp ${temp_s} ${temp_f} ${trel} tchain 5"' &
+  'if "${ens} == 2" then "fix npt all npt temp ${temp_s} ${temp_f} ${trel} ${npttype} ${pres} ${pres} ${prel} tchain 5 pchain 5 mtk yes"' &
+  'if "${ens} == 3" then "fix nve all nve" "fix ber all temp/berendsen ${temp_s} ${temp_f} ${trel}"' &
+  'if "${ens} == 4" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} tally yes zero yes"' &
+  'if "${ens} == 5" then "fix nve all nve" "fix stoch all temp/csvr ${temp_s} ${temp_f} ${trel} ${iseed1}"' &
+  'if "${ens} == 6" then "fix nve all nve" "fix stoch all temp/csld ${temp_s} ${temp_f} ${trel} ${iseed1}"' &
+  'if "${ens} == 7" then "fix nve all nve" "fix vres all temp/rescale ${tscale} ${temp_s} ${temp_f} ${tmin} ${tmax}"' &
+  'if "${ens} == 8" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes"' &
+  'if "${ens} == 9" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes halfstep yes"'
+
+if "${md} > 0" then "print 'Doing Molecular dynamics'" &
+        "run ${nsteps}" &
+        "write_restart final_restart.${run_no}"
+
+
diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon
new file mode 100644
index 0000000000..8dda569157
--- /dev/null
+++ b/examples/gjf/out.argon
@@ -0,0 +1,249 @@
+LAMMPS (1 Feb 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+Reading data file ...
+  orthogonal box = (0 0 0) to (32.146 32.146 32.146)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  864 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:   0          0          0         
+  special bond factors coul: 0          0          0         
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+Setting up the ensembles
+WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
+WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
+WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
+WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
+Doing Molecular dynamics
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.94072
+  ghost atom cutoff = 6.94072
+  binsize = 3.47036, bins = 10 10 10
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.12
+Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes
+Time Temp PotEng TotEng Press Volume CPU 
+           0           10   -56.207655    -55.09214    33.340921    33218.561            0 
+          24    10.156356   -55.092888   -53.959932    339.40964    33218.561  0.082175482 
+          48    9.6121006    -55.07262   -54.000376    344.56765    33218.561   0.19529325 
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+        4896    9.8120635   -55.087507   -53.992957    341.42438    33218.561    20.425498 
+        4920    10.615354   -55.093335   -53.909176    342.30776    33218.561    20.519318 
+        4944    10.374366    -55.06455   -53.907274    351.10607    33218.561    20.612312 
+        4968    10.677474   -55.147807   -53.956718    327.85703    33218.561    20.719371 
+        4992    10.558882   -55.145253   -53.967393      327.427    33218.561    20.818726 
+        5016    9.4097946   -55.150835   -54.101158    321.62641    33218.561    20.914472 
diff --git a/examples/gjf/trajectory.0.dcd b/examples/gjf/trajectory.0.dcd
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diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index d829982274..5058d5c650 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -98,6 +98,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;
+  hsflag = 0;
 
   int iarg = 7;
   while (iarg < narg) {
@@ -138,6 +139,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1;
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"halfstep") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
+      if (gjfflag == 0) error->all(FLERR,"GJF must be set");
+      if (tallyflag == 0) error->warning(FLERR,"Careful, tally is untested");
+      if (strcmp(arg[iarg+1],"no") == 0) hsflag = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) hsflag = 1;
+      else error->all(FLERR,"Illegal fix langevin command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal fix langevin command");
   }
 
@@ -155,6 +164,8 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   flangevin = NULL;
   flangevin_allocated = 0;
   franprev = NULL;
+  wildcard = NULL;
+  lv = NULL;
   tforce = NULL;
   maxatom1 = maxatom2 = 0;
 
@@ -163,6 +174,12 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   // no need to set peratom_flag, b/c data is for internal use only
 
   if (gjfflag) {
+    int mem = 6*atom->nmax*sizeof(double);
+    if (hsflag) mem += 3*atom->nmax*sizeof(double);
+
+    comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
+    comm->maxexchange_fix += MAX(1000, mem);
+
     nvalues = 3;
     grow_arrays(atom->nmax);
     atom->add_callback(0);
@@ -174,6 +191,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       franprev[i][0] = 0.0;
       franprev[i][1] = 0.0;
       franprev[i][2] = 0.0;
+      wildcard[i][0] = 0.0;
+      wildcard[i][1] = 0.0;
+      wildcard[i][2] = 0.0;
+      if (hsflag) {
+        lv[i][0] = 0.0;
+        lv[i][1] = 0.0;
+        lv[i][2] = 0.0;
+      }
     }
   }
 
@@ -196,6 +221,8 @@ FixLangevin::~FixLangevin()
 
   if (gjfflag) {
     memory->destroy(franprev);
+    memory->destroy(wildcard);
+    if (hsflag) memory->destroy(lv);
     atom->delete_callback(id,0);
   }
 }
@@ -205,6 +232,8 @@ FixLangevin::~FixLangevin()
 int FixLangevin::setmask()
 {
   int mask = 0;
+  //if (gjfflag) mask |= INITIAL_INTEGRATE;
+  if (gjfflag) mask |= POST_INTEGRATE;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= END_OF_STEP;
@@ -260,13 +289,11 @@ void FixLangevin::init()
           error->one(FLERR,"Fix langevin angmom requires extended particles");
   }
 
-  // set force prefactors
-
   if (!atom->rmass) {
     for (int i = 1; i <= atom->ntypes; i++) {
       gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v;
       gfactor2[i] = sqrt(atom->mass[i]) *
-        sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+        sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
         force->ftm2v;
       gfactor1[i] *= 1.0/ratio[i];
       gfactor2[i] *= 1.0/sqrt(ratio[i]);
@@ -279,7 +306,7 @@ void FixLangevin::init()
   if (strstr(update->integrate_style,"respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
-  if (gjfflag) gjffac = 1.0/(1.0+update->dt/2.0/t_period);
+  if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period);
 
 }
 
@@ -294,6 +321,94 @@ void FixLangevin::setup(int vflag)
     post_force_respa(vflag,nlevels_respa-1,0);
     ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
   }
+  if (gjfflag && hsflag) {
+
+    double dt = update->dt;
+
+    // update v of atoms in group
+
+    double **v = atom->v;
+    double *rmass = atom->rmass;
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+    if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+    double boltz = force->boltz;
+    double mvv2e = force->mvv2e;
+    double ftm2v = force->ftm2v;
+
+    double gamma2;
+
+    for (int i = 0; i < nlocal; i++) {
+      if (rmass) {
+        gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
+        gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
+      } else {
+        gamma2 = gfactor2[type[i]] * tsqrt;
+      }
+
+      franprev[i][0] = gamma2*random->gaussian();
+      franprev[i][1] = gamma2*random->gaussian();
+      franprev[i][2] = gamma2*random->gaussian();
+      wildcard[i][0] = v[i][0];
+      wildcard[i][1] = v[i][1];
+      wildcard[i][2] = v[i][2];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixLangevin::post_integrate()
+{
+  double dtfm;
+  double dt = update->dt;
+  double dtf = 0.5 * dt * force->ftm2v;
+
+  // update v of atoms in group
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        dtfm = dtf / rmass[i];
+        x[i][0] += -dt * v[i][0];
+        x[i][1] += -dt * v[i][1];
+        x[i][2] += -dt * v[i][2];
+        v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]);
+        v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]);
+        v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]);
+        x[i][0] += gjffac * dt * v[i][0];
+        x[i][1] += gjffac * dt * v[i][1];
+        x[i][2] += gjffac * dt * v[i][2];
+      }
+
+  } else {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        dtfm = dtf / mass[type[i]];
+        x[i][0] += -dt * v[i][0];
+        x[i][1] += -dt * v[i][1];
+        x[i][2] += -dt * v[i][2];
+        v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]);
+        v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]);
+        v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]);
+        x[i][0] += gjffac * dt * v[i][0];
+        x[i][1] += gjffac * dt * v[i][1];
+        x[i][2] += gjffac * dt * v[i][2];
+      }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -490,9 +605,8 @@ void FixLangevin::post_force_untemplated
   //   sum random force over all atoms in group
   //   subtract sum/count from each atom in group
 
-  double fdrag[3],fran[3],fsum[3],fsumall[3];
+  double fdrag[3],fran[3],fsum[3],fsumall[3], rantemp[3];
   bigint count;
-  double fswap;
 
   double boltz = force->boltz;
   double dt = update->dt;
@@ -526,7 +640,7 @@ void FixLangevin::post_force_untemplated
       if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]);
       if (Tp_RMASS) {
         gamma1 = -rmass[i] / t_period / ftm2v;
-        gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
+        gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
         gamma1 *= 1.0/ratio[type[i]];
         gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
       } else {
@@ -534,9 +648,9 @@ void FixLangevin::post_force_untemplated
         gamma2 = gfactor2[type[i]] * tsqrt;
       }
 
-      fran[0] = gamma2*(random->uniform()-0.5);
-      fran[1] = gamma2*(random->uniform()-0.5);
-      fran[2] = gamma2*(random->uniform()-0.5);
+      fran[0] = gamma2*random->gaussian();
+      fran[1] = gamma2*random->gaussian();
+      fran[2] = gamma2*random->gaussian();
 
       if (Tp_BIAS) {
         temperature->remove_bias(i,v[i]);
@@ -554,25 +668,20 @@ void FixLangevin::post_force_untemplated
       }
 
       if (Tp_GJF) {
-        fswap = 0.5*(fran[0]+franprev[i][0]);
-        franprev[i][0] = fran[0];
-        fran[0] = fswap;
-        fswap = 0.5*(fran[1]+franprev[i][1]);
-        franprev[i][1] = fran[1];
-        fran[1] = fswap;
-        fswap = 0.5*(fran[2]+franprev[i][2]);
-        franprev[i][2] = fran[2];
-        fran[2] = fswap;
+        wildcard[i][0] = f[i][0];
+        wildcard[i][1] = f[i][1];
+        wildcard[i][2] = f[i][2];
 
-        fdrag[0] *= gjffac;
-        fdrag[1] *= gjffac;
-        fdrag[2] *= gjffac;
-        fran[0] *= gjffac;
-        fran[1] *= gjffac;
-        fran[2] *= gjffac;
-        f[i][0] *= gjffac;
-        f[i][1] *= gjffac;
-        f[i][2] *= gjffac;
+        rantemp[0] = fran[0];
+        rantemp[1] = fran[1];
+        rantemp[2] = fran[2];
+        fran[0] = franprev[i][0];
+        fran[1] = franprev[i][1];
+        fran[2] = franprev[i][2];
+
+        fdrag[0] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt;
+        fdrag[1] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt;
+        fdrag[2] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt;
       }
 
       f[i][0] += fdrag[0] + fran[0];
@@ -580,6 +689,11 @@ void FixLangevin::post_force_untemplated
       f[i][2] += fdrag[2] + fran[2];
 
       if (Tp_TALLY) {
+        if (Tp_GJF){
+          fdrag[0] = gamma1*gjffac*v[i][0];
+          fdrag[1] = gamma1*gjffac*v[i][1];
+          fdrag[2] = gamma1*gjffac*v[i][2];
+        }
         flangevin[i][0] = fdrag[0] + fran[0];
         flangevin[i][1] = fdrag[1] + fran[1];
         flangevin[i][2] = fdrag[2] + fran[2];
@@ -590,6 +704,19 @@ void FixLangevin::post_force_untemplated
         fsum[1] += fran[1];
         fsum[2] += fran[2];
       }
+
+      if (Tp_GJF)
+      {
+        franprev[i][0] = rantemp[0];
+        franprev[i][1] = rantemp[1];
+        franprev[i][2] = rantemp[2];
+
+        if (hsflag){
+          lv[i][0] = v[i][0];
+          lv[i][1] = v[i][1];
+          lv[i][2] = v[i][2];
+        }
+      }
     }
   }
 
@@ -649,9 +776,9 @@ void FixLangevin::compute_target()
       input->variable->compute_atom(tvar,igroup,tforce,1,0);
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit)
-            if (tforce[i] < 0.0)
-              error->one(FLERR,
-                         "Fix langevin variable returned negative temperature");
+          if (tforce[i] < 0.0)
+            error->one(FLERR,
+                       "Fix langevin variable returned negative temperature");
     }
     modify->addstep_compute(update->ntimestep + 1);
   }
@@ -764,20 +891,41 @@ void FixLangevin::angmom_thermostat()
 
 void FixLangevin::end_of_step()
 {
-  if (!tallyflag) return;
+  if (!tallyflag && !gjfflag) return;
 
   double **v = atom->v;
+  double **f = atom->f;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
   energy_onestep = 0.0;
-
   for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit)
-      energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
-        flangevin[i][2]*v[i][2];
-
-  energy += energy_onestep*update->dt;
+    if (mask[i] & groupbit) {
+      if (gjfflag){
+        f[i][0] = wildcard[i][0];
+        f[i][1] = wildcard[i][1];
+        f[i][2] = wildcard[i][2];
+        wildcard[i][0] = v[i][0];
+        wildcard[i][1] = v[i][1];
+        wildcard[i][2] = v[i][2];
+        if (hsflag){
+          v[i][0] = lv[i][0];
+          v[i][1] = lv[i][1];
+          v[i][2] = lv[i][2];
+        }
+      }
+      if (tallyflag && hsflag){
+          energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] +
+                                    flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]);
+      }
+      else if (tallyflag){
+        energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
+                          flangevin[i][2] * v[i][2];
+      }
+    }
+  if (tallyflag) {
+    energy += energy_onestep * update->dt;
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -877,7 +1025,8 @@ void *FixLangevin::extract(const char *str, int &dim)
 double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
-  if (gjfflag) bytes += atom->nmax*3 * sizeof(double);
+  if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double);
+  if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double);
   if (tallyflag) bytes += atom->nmax*3 * sizeof(double);
   if (tforce) bytes += atom->nmax * sizeof(double);
   return bytes;
@@ -890,6 +1039,8 @@ double FixLangevin::memory_usage()
 void FixLangevin::grow_arrays(int nmax)
 {
   memory->grow(franprev,nmax,3,"fix_langevin:franprev");
+  memory->grow(wildcard,nmax,3,"fix_langevin:wildcard");
+  if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv");
 }
 
 /* ----------------------------------------------------------------------
@@ -898,8 +1049,17 @@ void FixLangevin::grow_arrays(int nmax)
 
 void FixLangevin::copy_arrays(int i, int j, int /*delflag*/)
 {
-  for (int m = 0; m < nvalues; m++)
-    franprev[j][m] = franprev[i][m];
+  franprev[j][0] = franprev[i][0];
+  franprev[j][1] = franprev[i][1];
+  franprev[j][2] = franprev[i][2];
+  wildcard[j][0] = wildcard[i][0];
+  wildcard[j][1] = wildcard[i][1];
+  wildcard[j][2] = wildcard[i][2];
+  if (hsflag) {
+    lv[j][0] = lv[i][0];
+    lv[j][1] = lv[i][1];
+    lv[j][2] = lv[i][2];
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -908,8 +1068,19 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/)
 
 int FixLangevin::pack_exchange(int i, double *buf)
 {
-  for (int m = 0; m < nvalues; m++) buf[m] = franprev[i][m];
-  return nvalues;
+  int n = 0;
+  buf[n++] = franprev[i][0];
+  buf[n++] = franprev[i][1];
+  buf[n++] = franprev[i][2];
+  buf[n++] = wildcard[i][0];
+  buf[n++] = wildcard[i][1];
+  buf[n++] = wildcard[i][2];
+  if (hsflag){
+    buf[n++] = lv[i][0];
+    buf[n++] = lv[i][1];
+    buf[n++] = lv[i][2];
+  }
+  return n;
 }
 
 /* ----------------------------------------------------------------------
@@ -918,6 +1089,17 @@ int FixLangevin::pack_exchange(int i, double *buf)
 
 int FixLangevin::unpack_exchange(int nlocal, double *buf)
 {
-  for (int m = 0; m < nvalues; m++) franprev[nlocal][m] = buf[m];
-  return nvalues;
+  int n = 0;
+  franprev[nlocal][0] = buf[n++];
+  franprev[nlocal][1] = buf[n++];
+  franprev[nlocal][2] = buf[n++];
+  wildcard[nlocal][0] = buf[n++];
+  wildcard[nlocal][1] = buf[n++];
+  wildcard[nlocal][2] = buf[n++];
+  if (hsflag){
+    lv[nlocal][0] = buf[n++];
+    lv[nlocal][1] = buf[n++];
+    lv[nlocal][2] = buf[n++];
+  }
+  return n;
 }
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 2883ac9ea2..70fb254f4e 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -31,6 +31,8 @@ class FixLangevin : public Fix {
   int setmask();
   void init();
   void setup(int);
+  //virtual void initial_integrate(int);
+  virtual void post_integrate();
   virtual void post_force(int);
   void post_force_respa(int, int, int);
   virtual void end_of_step();
@@ -46,7 +48,7 @@ class FixLangevin : public Fix {
   int unpack_exchange(int, double *);
 
  protected:
-  int gjfflag,oflag,tallyflag,zeroflag,tbiasflag;
+  int gjfflag,oflag,tallyflag,zeroflag,tbiasflag,hsflag;
   int flangevin_allocated;
   double ascale;
   double t_start,t_stop,t_period,t_target;
@@ -63,6 +65,9 @@ class FixLangevin : public Fix {
   double **flangevin;
   double *tforce;
   double **franprev;
+  double **lv;  //lucas velocity or half-step velocity
+  double **wildcard;
+
   int nvalues;
 
   char *id_temp;

From eb447db7c55efc18cd3e6c398fbf31e5f7f56d1b Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Fri, 19 Jul 2019 13:51:36 -0700
Subject: [PATCH 047/237] added lammps python example

---
 examples/python/gjf_python/argon.lmp       | 886 +++++++++++++++++++++
 examples/python/gjf_python/ff-argon.lmp    |  20 +
 examples/python/gjf_python/gjf.py          | 180 +++++
 examples/python/gjf_python/lammps_tools.py |  78 ++
 4 files changed, 1164 insertions(+)
 create mode 100644 examples/python/gjf_python/argon.lmp
 create mode 100644 examples/python/gjf_python/ff-argon.lmp
 create mode 100644 examples/python/gjf_python/gjf.py
 create mode 100644 examples/python/gjf_python/lammps_tools.py

diff --git a/examples/python/gjf_python/argon.lmp b/examples/python/gjf_python/argon.lmp
new file mode 100644
index 0000000000..00214b4c54
--- /dev/null
+++ b/examples/python/gjf_python/argon.lmp
@@ -0,0 +1,886 @@
+LAMMPS description
+
+     864      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      32.146000     xlo xhi
+  0.0000000      32.146000     ylo yhi
+  0.0000000      32.146000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      2.6790000      2.6790000
+      2      2      1      0.0000000      0.0000000      2.6790000      8.0360000
+      3      3      1      0.0000000      0.0000000      2.6790000     13.3940000
+      4      4      1      0.0000000      0.0000000      2.6790000     18.7520000
+      5      5      1      0.0000000      0.0000000      2.6790000     24.1090000
+      6      6      1      0.0000000      0.0000000      2.6790000     29.4670000
+      7      7      1      0.0000000      0.0000000      8.0360000      2.6790000
+      8      8      1      0.0000000      0.0000000      8.0360000      8.0360000
+      9      9      1      0.0000000      0.0000000      8.0360000     13.3940000
+     10     10      1      0.0000000      0.0000000      8.0360000     18.7520000
+     11     11      1      0.0000000      0.0000000      8.0360000     24.1090000
+     12     12      1      0.0000000      0.0000000      8.0360000     29.4670000
+     13     13      1      0.0000000      0.0000000     13.3940000      2.6790000
+     14     14      1      0.0000000      0.0000000     13.3940000      8.0360000
+     15     15      1      0.0000000      0.0000000     13.3940000     13.3940000
+     16     16      1      0.0000000      0.0000000     13.3940000     18.7520000
+     17     17      1      0.0000000      0.0000000     13.3940000     24.1090000
+     18     18      1      0.0000000      0.0000000     13.3940000     29.4670000
+     19     19      1      0.0000000      0.0000000     18.7520000      2.6790000
+     20     20      1      0.0000000      0.0000000     18.7520000      8.0360000
+     21     21      1      0.0000000      0.0000000     18.7520000     13.3940000
+     22     22      1      0.0000000      0.0000000     18.7520000     18.7520000
+     23     23      1      0.0000000      0.0000000     18.7520000     24.1090000
+     24     24      1      0.0000000      0.0000000     18.7520000     29.4670000
+     25     25      1      0.0000000      0.0000000     24.1090000      2.6790000
+     26     26      1      0.0000000      0.0000000     24.1090000      8.0360000
+     27     27      1      0.0000000      0.0000000     24.1090000     13.3940000
+     28     28      1      0.0000000      0.0000000     24.1090000     18.7520000
+     29     29      1      0.0000000      0.0000000     24.1090000     24.1090000
+     30     30      1      0.0000000      0.0000000     24.1090000     29.4670000
+     31     31      1      0.0000000      0.0000000     29.4670000      2.6790000
+     32     32      1      0.0000000      0.0000000     29.4670000      8.0360000
+     33     33      1      0.0000000      0.0000000     29.4670000     13.3940000
+     34     34      1      0.0000000      0.0000000     29.4670000     18.7520000
+     35     35      1      0.0000000      0.0000000     29.4670000     24.1090000
+     36     36      1      0.0000000      0.0000000     29.4670000     29.4670000
+     37     37      1      0.0000000      5.3580000      2.6790000      2.6790000
+     38     38      1      0.0000000      5.3580000      2.6790000      8.0360000
+     39     39      1      0.0000000      5.3580000      2.6790000     13.3940000
+     40     40      1      0.0000000      5.3580000      2.6790000     18.7520000
+     41     41      1      0.0000000      5.3580000      2.6790000     24.1090000
+     42     42      1      0.0000000      5.3580000      2.6790000     29.4670000
+     43     43      1      0.0000000      5.3580000      8.0360000      2.6790000
+     44     44      1      0.0000000      5.3580000      8.0360000      8.0360000
+     45     45      1      0.0000000      5.3580000      8.0360000     13.3940000
+     46     46      1      0.0000000      5.3580000      8.0360000     18.7520000
+     47     47      1      0.0000000      5.3580000      8.0360000     24.1090000
+     48     48      1      0.0000000      5.3580000      8.0360000     29.4670000
+     49     49      1      0.0000000      5.3580000     13.3940000      2.6790000
+     50     50      1      0.0000000      5.3580000     13.3940000      8.0360000
+     51     51      1      0.0000000      5.3580000     13.3940000     13.3940000
+     52     52      1      0.0000000      5.3580000     13.3940000     18.7520000
+     53     53      1      0.0000000      5.3580000     13.3940000     24.1090000
+     54     54      1      0.0000000      5.3580000     13.3940000     29.4670000
+     55     55      1      0.0000000      5.3580000     18.7520000      2.6790000
+     56     56      1      0.0000000      5.3580000     18.7520000      8.0360000
+     57     57      1      0.0000000      5.3580000     18.7520000     13.3940000
+     58     58      1      0.0000000      5.3580000     18.7520000     18.7520000
+     59     59      1      0.0000000      5.3580000     18.7520000     24.1090000
+     60     60      1      0.0000000      5.3580000     18.7520000     29.4670000
+     61     61      1      0.0000000      5.3580000     24.1090000      2.6790000
+     62     62      1      0.0000000      5.3580000     24.1090000      8.0360000
+     63     63      1      0.0000000      5.3580000     24.1090000     13.3940000
+     64     64      1      0.0000000      5.3580000     24.1090000     18.7520000
+     65     65      1      0.0000000      5.3580000     24.1090000     24.1090000
+     66     66      1      0.0000000      5.3580000     24.1090000     29.4670000
+     67     67      1      0.0000000      5.3580000     29.4670000      2.6790000
+     68     68      1      0.0000000      5.3580000     29.4670000      8.0360000
+     69     69      1      0.0000000      5.3580000     29.4670000     13.3940000
+     70     70      1      0.0000000      5.3580000     29.4670000     18.7520000
+     71     71      1      0.0000000      5.3580000     29.4670000     24.1090000
+     72     72      1      0.0000000      5.3580000     29.4670000     29.4670000
+     73     73      1      0.0000000     10.7150000      2.6790000      2.6790000
+     74     74      1      0.0000000     10.7150000      2.6790000      8.0360000
+     75     75      1      0.0000000     10.7150000      2.6790000     13.3940000
+     76     76      1      0.0000000     10.7150000      2.6790000     18.7520000
+     77     77      1      0.0000000     10.7150000      2.6790000     24.1090000
+     78     78      1      0.0000000     10.7150000      2.6790000     29.4670000
+     79     79      1      0.0000000     10.7150000      8.0360000      2.6790000
+     80     80      1      0.0000000     10.7150000      8.0360000      8.0360000
+     81     81      1      0.0000000     10.7150000      8.0360000     13.3940000
+     82     82      1      0.0000000     10.7150000      8.0360000     18.7520000
+     83     83      1      0.0000000     10.7150000      8.0360000     24.1090000
+     84     84      1      0.0000000     10.7150000      8.0360000     29.4670000
+     85     85      1      0.0000000     10.7150000     13.3940000      2.6790000
+     86     86      1      0.0000000     10.7150000     13.3940000      8.0360000
+     87     87      1      0.0000000     10.7150000     13.3940000     13.3940000
+     88     88      1      0.0000000     10.7150000     13.3940000     18.7520000
+     89     89      1      0.0000000     10.7150000     13.3940000     24.1090000
+     90     90      1      0.0000000     10.7150000     13.3940000     29.4670000
+     91     91      1      0.0000000     10.7150000     18.7520000      2.6790000
+     92     92      1      0.0000000     10.7150000     18.7520000      8.0360000
+     93     93      1      0.0000000     10.7150000     18.7520000     13.3940000
+     94     94      1      0.0000000     10.7150000     18.7520000     18.7520000
+     95     95      1      0.0000000     10.7150000     18.7520000     24.1090000
+     96     96      1      0.0000000     10.7150000     18.7520000     29.4670000
+     97     97      1      0.0000000     10.7150000     24.1090000      2.6790000
+     98     98      1      0.0000000     10.7150000     24.1090000      8.0360000
+     99     99      1      0.0000000     10.7150000     24.1090000     13.3940000
+    100    100      1      0.0000000     10.7150000     24.1090000     18.7520000
+    101    101      1      0.0000000     10.7150000     24.1090000     24.1090000
+    102    102      1      0.0000000     10.7150000     24.1090000     29.4670000
+    103    103      1      0.0000000     10.7150000     29.4670000      2.6790000
+    104    104      1      0.0000000     10.7150000     29.4670000      8.0360000
+    105    105      1      0.0000000     10.7150000     29.4670000     13.3940000
+    106    106      1      0.0000000     10.7150000     29.4670000     18.7520000
+    107    107      1      0.0000000     10.7150000     29.4670000     24.1090000
+    108    108      1      0.0000000     10.7150000     29.4670000     29.4670000
+    109    109      1      0.0000000     16.0730000      2.6790000      2.6790000
+    110    110      1      0.0000000     16.0730000      2.6790000      8.0360000
+    111    111      1      0.0000000     16.0730000      2.6790000     13.3940000
+    112    112      1      0.0000000     16.0730000      2.6790000     18.7520000
+    113    113      1      0.0000000     16.0730000      2.6790000     24.1090000
+    114    114      1      0.0000000     16.0730000      2.6790000     29.4670000
+    115    115      1      0.0000000     16.0730000      8.0360000      2.6790000
+    116    116      1      0.0000000     16.0730000      8.0360000      8.0360000
+    117    117      1      0.0000000     16.0730000      8.0360000     13.3940000
+    118    118      1      0.0000000     16.0730000      8.0360000     18.7520000
+    119    119      1      0.0000000     16.0730000      8.0360000     24.1090000
+    120    120      1      0.0000000     16.0730000      8.0360000     29.4670000
+    121    121      1      0.0000000     16.0730000     13.3940000      2.6790000
+    122    122      1      0.0000000     16.0730000     13.3940000      8.0360000
+    123    123      1      0.0000000     16.0730000     13.3940000     13.3940000
+    124    124      1      0.0000000     16.0730000     13.3940000     18.7520000
+    125    125      1      0.0000000     16.0730000     13.3940000     24.1090000
+    126    126      1      0.0000000     16.0730000     13.3940000     29.4670000
+    127    127      1      0.0000000     16.0730000     18.7520000      2.6790000
+    128    128      1      0.0000000     16.0730000     18.7520000      8.0360000
+    129    129      1      0.0000000     16.0730000     18.7520000     13.3940000
+    130    130      1      0.0000000     16.0730000     18.7520000     18.7520000
+    131    131      1      0.0000000     16.0730000     18.7520000     24.1090000
+    132    132      1      0.0000000     16.0730000     18.7520000     29.4670000
+    133    133      1      0.0000000     16.0730000     24.1090000      2.6790000
+    134    134      1      0.0000000     16.0730000     24.1090000      8.0360000
+    135    135      1      0.0000000     16.0730000     24.1090000     13.3940000
+    136    136      1      0.0000000     16.0730000     24.1090000     18.7520000
+    137    137      1      0.0000000     16.0730000     24.1090000     24.1090000
+    138    138      1      0.0000000     16.0730000     24.1090000     29.4670000
+    139    139      1      0.0000000     16.0730000     29.4670000      2.6790000
+    140    140      1      0.0000000     16.0730000     29.4670000      8.0360000
+    141    141      1      0.0000000     16.0730000     29.4670000     13.3940000
+    142    142      1      0.0000000     16.0730000     29.4670000     18.7520000
+    143    143      1      0.0000000     16.0730000     29.4670000     24.1090000
+    144    144      1      0.0000000     16.0730000     29.4670000     29.4670000
+    145    145      1      0.0000000     21.4310000      2.6790000      2.6790000
+    146    146      1      0.0000000     21.4310000      2.6790000      8.0360000
+    147    147      1      0.0000000     21.4310000      2.6790000     13.3940000
+    148    148      1      0.0000000     21.4310000      2.6790000     18.7520000
+    149    149      1      0.0000000     21.4310000      2.6790000     24.1090000
+    150    150      1      0.0000000     21.4310000      2.6790000     29.4670000
+    151    151      1      0.0000000     21.4310000      8.0360000      2.6790000
+    152    152      1      0.0000000     21.4310000      8.0360000      8.0360000
+    153    153      1      0.0000000     21.4310000      8.0360000     13.3940000
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+    731    731      1      0.0000000     10.7150000     10.7150000     26.7880000
+    732    732      1      0.0000000     10.7150000     10.7150000     32.1460000
+    733    733      1      0.0000000     10.7150000     16.0730000      5.3580000
+    734    734      1      0.0000000     10.7150000     16.0730000     10.7150000
+    735    735      1      0.0000000     10.7150000     16.0730000     16.0730000
+    736    736      1      0.0000000     10.7150000     16.0730000     21.4310000
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+    742    742      1      0.0000000     10.7150000     21.4310000     21.4310000
+    743    743      1      0.0000000     10.7150000     21.4310000     26.7880000
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+    745    745      1      0.0000000     10.7150000     26.7880000      5.3580000
+    746    746      1      0.0000000     10.7150000     26.7880000     10.7150000
+    747    747      1      0.0000000     10.7150000     26.7880000     16.0730000
+    748    748      1      0.0000000     10.7150000     26.7880000     21.4310000
+    749    749      1      0.0000000     10.7150000     26.7880000     26.7880000
+    750    750      1      0.0000000     10.7150000     26.7880000     32.1460000
+    751    751      1      0.0000000     10.7150000     32.1460000      5.3580000
+    752    752      1      0.0000000     10.7150000     32.1460000     10.7150000
+    753    753      1      0.0000000     10.7150000     32.1460000     16.0730000
+    754    754      1      0.0000000     10.7150000     32.1460000     21.4310000
+    755    755      1      0.0000000     10.7150000     32.1460000     26.7880000
+    756    756      1      0.0000000     10.7150000     32.1460000     32.1460000
+    757    757      1      0.0000000     16.0730000      5.3580000      5.3580000
+    758    758      1      0.0000000     16.0730000      5.3580000     10.7150000
+    759    759      1      0.0000000     16.0730000      5.3580000     16.0730000
+    760    760      1      0.0000000     16.0730000      5.3580000     21.4310000
+    761    761      1      0.0000000     16.0730000      5.3580000     26.7880000
+    762    762      1      0.0000000     16.0730000      5.3580000     32.1460000
+    763    763      1      0.0000000     16.0730000     10.7150000      5.3580000
+    764    764      1      0.0000000     16.0730000     10.7150000     10.7150000
+    765    765      1      0.0000000     16.0730000     10.7150000     16.0730000
+    766    766      1      0.0000000     16.0730000     10.7150000     21.4310000
+    767    767      1      0.0000000     16.0730000     10.7150000     26.7880000
+    768    768      1      0.0000000     16.0730000     10.7150000     32.1460000
+    769    769      1      0.0000000     16.0730000     16.0730000      5.3580000
+    770    770      1      0.0000000     16.0730000     16.0730000     10.7150000
+    771    771      1      0.0000000     16.0730000     16.0730000     16.0730000
+    772    772      1      0.0000000     16.0730000     16.0730000     21.4310000
+    773    773      1      0.0000000     16.0730000     16.0730000     26.7880000
+    774    774      1      0.0000000     16.0730000     16.0730000     32.1460000
+    775    775      1      0.0000000     16.0730000     21.4310000      5.3580000
+    776    776      1      0.0000000     16.0730000     21.4310000     10.7150000
+    777    777      1      0.0000000     16.0730000     21.4310000     16.0730000
+    778    778      1      0.0000000     16.0730000     21.4310000     21.4310000
+    779    779      1      0.0000000     16.0730000     21.4310000     26.7880000
+    780    780      1      0.0000000     16.0730000     21.4310000     32.1460000
+    781    781      1      0.0000000     16.0730000     26.7880000      5.3580000
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+    787    787      1      0.0000000     16.0730000     32.1460000      5.3580000
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+    790    790      1      0.0000000     16.0730000     32.1460000     21.4310000
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+    793    793      1      0.0000000     21.4310000      5.3580000      5.3580000
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+    796    796      1      0.0000000     21.4310000      5.3580000     21.4310000
+    797    797      1      0.0000000     21.4310000      5.3580000     26.7880000
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+    799    799      1      0.0000000     21.4310000     10.7150000      5.3580000
+    800    800      1      0.0000000     21.4310000     10.7150000     10.7150000
+    801    801      1      0.0000000     21.4310000     10.7150000     16.0730000
+    802    802      1      0.0000000     21.4310000     10.7150000     21.4310000
+    803    803      1      0.0000000     21.4310000     10.7150000     26.7880000
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+    805    805      1      0.0000000     21.4310000     16.0730000      5.3580000
+    806    806      1      0.0000000     21.4310000     16.0730000     10.7150000
+    807    807      1      0.0000000     21.4310000     16.0730000     16.0730000
+    808    808      1      0.0000000     21.4310000     16.0730000     21.4310000
+    809    809      1      0.0000000     21.4310000     16.0730000     26.7880000
+    810    810      1      0.0000000     21.4310000     16.0730000     32.1460000
+    811    811      1      0.0000000     21.4310000     21.4310000      5.3580000
+    812    812      1      0.0000000     21.4310000     21.4310000     10.7150000
+    813    813      1      0.0000000     21.4310000     21.4310000     16.0730000
+    814    814      1      0.0000000     21.4310000     21.4310000     21.4310000
+    815    815      1      0.0000000     21.4310000     21.4310000     26.7880000
+    816    816      1      0.0000000     21.4310000     21.4310000     32.1460000
+    817    817      1      0.0000000     21.4310000     26.7880000      5.3580000
+    818    818      1      0.0000000     21.4310000     26.7880000     10.7150000
+    819    819      1      0.0000000     21.4310000     26.7880000     16.0730000
+    820    820      1      0.0000000     21.4310000     26.7880000     21.4310000
+    821    821      1      0.0000000     21.4310000     26.7880000     26.7880000
+    822    822      1      0.0000000     21.4310000     26.7880000     32.1460000
+    823    823      1      0.0000000     21.4310000     32.1460000      5.3580000
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+    825    825      1      0.0000000     21.4310000     32.1460000     16.0730000
+    826    826      1      0.0000000     21.4310000     32.1460000     21.4310000
+    827    827      1      0.0000000     21.4310000     32.1460000     26.7880000
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+    829    829      1      0.0000000     26.7880000      5.3580000      5.3580000
+    830    830      1      0.0000000     26.7880000      5.3580000     10.7150000
+    831    831      1      0.0000000     26.7880000      5.3580000     16.0730000
+    832    832      1      0.0000000     26.7880000      5.3580000     21.4310000
+    833    833      1      0.0000000     26.7880000      5.3580000     26.7880000
+    834    834      1      0.0000000     26.7880000      5.3580000     32.1460000
+    835    835      1      0.0000000     26.7880000     10.7150000      5.3580000
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+    837    837      1      0.0000000     26.7880000     10.7150000     16.0730000
+    838    838      1      0.0000000     26.7880000     10.7150000     21.4310000
+    839    839      1      0.0000000     26.7880000     10.7150000     26.7880000
+    840    840      1      0.0000000     26.7880000     10.7150000     32.1460000
+    841    841      1      0.0000000     26.7880000     16.0730000      5.3580000
+    842    842      1      0.0000000     26.7880000     16.0730000     10.7150000
+    843    843      1      0.0000000     26.7880000     16.0730000     16.0730000
+    844    844      1      0.0000000     26.7880000     16.0730000     21.4310000
+    845    845      1      0.0000000     26.7880000     16.0730000     26.7880000
+    846    846      1      0.0000000     26.7880000     16.0730000     32.1460000
+    847    847      1      0.0000000     26.7880000     21.4310000      5.3580000
+    848    848      1      0.0000000     26.7880000     21.4310000     10.7150000
+    849    849      1      0.0000000     26.7880000     21.4310000     16.0730000
+    850    850      1      0.0000000     26.7880000     21.4310000     21.4310000
+    851    851      1      0.0000000     26.7880000     21.4310000     26.7880000
+    852    852      1      0.0000000     26.7880000     21.4310000     32.1460000
+    853    853      1      0.0000000     26.7880000     26.7880000      5.3580000
+    854    854      1      0.0000000     26.7880000     26.7880000     10.7150000
+    855    855      1      0.0000000     26.7880000     26.7880000     16.0730000
+    856    856      1      0.0000000     26.7880000     26.7880000     21.4310000
+    857    857      1      0.0000000     26.7880000     26.7880000     26.7880000
+    858    858      1      0.0000000     26.7880000     26.7880000     32.1460000
+    859    859      1      0.0000000     26.7880000     32.1460000      5.3580000
+    860    860      1      0.0000000     26.7880000     32.1460000     10.7150000
+    861    861      1      0.0000000     26.7880000     32.1460000     16.0730000
+    862    862      1      0.0000000     26.7880000     32.1460000     21.4310000
+    863    863      1      0.0000000     26.7880000     32.1460000     26.7880000
+    864    864      1      0.0000000     26.7880000     32.1460000     32.1460000
+
diff --git a/examples/python/gjf_python/ff-argon.lmp b/examples/python/gjf_python/ff-argon.lmp
new file mode 100644
index 0000000000..b6f7bc931a
--- /dev/null
+++ b/examples/python/gjf_python/ff-argon.lmp
@@ -0,0 +1,20 @@
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Ar equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Ar}      39.903
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      lj/cubic
+pair_coeff      * * 0.0102701 3.42
+
diff --git a/examples/python/gjf_python/gjf.py b/examples/python/gjf_python/gjf.py
new file mode 100644
index 0000000000..37fc28bb79
--- /dev/null
+++ b/examples/python/gjf_python/gjf.py
@@ -0,0 +1,180 @@
+"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019"""
+
+from mpi4py import MPI
+from lammps import lammps
+import lammps_tools as lt
+import numpy as np
+
+comm = MPI.COMM_WORLD
+rank = comm.Get_rank()
+
+""" LAMMPS  VARIABLES """
+
+# new file or restart
+run_no = 0
+
+# data files
+infile = "argon.lmp"
+restart_file = "final_restart.{}".format(run_no)
+ff_file = "ff-argon.lmp"
+outfile = "output.dat"
+
+# write final_restart
+write_final_restart = False
+
+# random numbers
+seed0 = 2357
+seed1 = 26588
+seed2 = 10669
+
+# MD Parameters
+# number of steps
+nsteps = 50000
+# timestep
+# dt = 0.001
+# starting simulation temp
+temp_start = 10
+# final simulation temp
+temp_final = 10
+# relaxation time
+trel = 1
+# trajectory frequency
+ntraj = 0
+
+# Ensemble 0 = GJF u, 1 = GJF v, 2 = Nose-Hoover, 3 = Langevin, 4 = BDP (Currently all NVT)
+ensemble = 0
+
+# Output Parameters
+nthermo = 200
+nout = int(nsteps / nthermo)  # Important
+
+# output to screen and log file?
+lammps_output = False
+# Lammps Thermo
+thermo = False
+
+python_output = True
+
+# Write output to file?
+write_output = False
+
+if write_output is True:
+    data = open("{}".format(outfile), "w")
+
+if python_output is True:
+    if rank == 0:
+        print("dt, temp, ke, fke, pe, fpe")
+
+for j in range(20):
+
+    # timestep
+    dt = 0.005*(j+1)
+
+    if lammps_output is True:
+        lmp = lammps()
+    else:
+        lmp = lammps(cmdargs=["-screen", "none", "-log", "none"])
+
+    lmp.command("atom_style full")
+    lmp.command("units metal")
+    lmp.command("processors * * *")
+    lmp.command("neighbor 1 bin")
+    lmp.command("boundary p p p")
+
+    if run_no is 0:
+        lmp.command("read_data {}".format(infile))
+    else:
+        lmp.command("read_restart final_restart".format(run_no-1))
+
+    if thermo is True:
+        lmp.command("thermo_style custom time temp  pe ke press vol  cpu")
+        lmp.command("thermo {}".format(nthermo))
+        lmp.command("thermo_modify flush yes")
+
+    lmp.file("{}".format(ff_file))
+    lmp.command("timestep {}".format(dt))
+
+    # get_per_atom_compute example with dim of two and within a group
+    # lmp.command("region rand block 5 20 5 20 5 20")
+    # lmp.command("group rand region rand")
+    # lmp.command("compute x rand property/atom x y")
+    # test = get_per_atom_compute(comm, lmp, "x", 2, group="rand")
+
+    lmp.command("compute ke all ke/atom")
+
+    lmp.command("compute pe all pe")
+
+    if ntraj != 0:
+        lmp.command("dump 1 all dcd {} trajectory.dcd".format(ntraj))
+        lmp.command("dump_modify 1 unwrap yes")
+
+    if run_no == 0:
+        lmp.command("velocity all create {} {} mom yes dist gaussian".format(temp_start, seed0))
+    lmp.command("fix nve all nve")
+
+    if ensemble == 0:
+        # gjf u
+        lmp.command("fix lang all langevin {} {} {} {} gjf yes halfstep yes".format(
+            temp_start, temp_final, trel, seed1))
+    elif ensemble == 1:
+        # gjf v
+        lmp.command("fix lang all langevin {} {} {} {} gjf yes".format(
+            temp_start, temp_final, trel, seed1))
+    elif ensemble == 2:
+        # NH
+        lmp.command("fix nvt all nvt temp {} {} {}".format(
+            temp_start, temp_final, trel))
+    elif ensemble == 3:
+        # lang
+        lmp.command("fix lang all langevin {} {} {} {} tally yes zero yes".format(
+            temp_start, temp_final, trel, seed1))
+    elif ensemble == 4:
+        # BDP
+        lmp.command("fix stoch all temp/csvr {} {} {} {}".format(
+            temp_start, temp_final, trel, seed1))
+
+    natoms = lmp.extract_global("natoms", 0)
+    nlocal = lmp.extract_global("nlocal", 0)
+    ke_sum = lt.get_per_atom_compute(comm, lmp, "ke")
+    ke_2 = ke_sum**2
+    pe_sum = 0
+    pe_2 = 0
+    temp_sum = 0
+
+    for i in range(nout):
+        nlocal = lmp.extract_global("nlocal", 0)
+        lmp.command("run {} pre no post no".format(nthermo))
+        temp = lmp.extract_compute("thermo_temp", 0, 0)
+        ke = lt.get_per_atom_compute(comm, lmp, "ke")
+        pe = lmp.extract_compute("pe", 0, 0)
+        ke_sum += ke
+        ke_2 += ke**2
+        pe_sum += pe
+        pe_2 += pe**2
+        temp_sum += temp
+
+        if python_output is True:
+            if rank == 0:
+                print("Time: {:.6f}, Temp: {:.6f}, KE: {:.6f}, PE: {:.6f}".format(
+                    i*nthermo*dt, temp, ke.sum(), pe))
+
+    if write_final_restart is True:
+        lmp.command("write_restart {}".format(restart_file))
+
+    if rank == 0:
+        ke = ke_sum.sum() / (nout + 1)
+        fke = (np.sqrt((ke_2 - ke_sum ** 2 / (nout + 1)) / (nout + 1))).sum()
+        pe = pe_sum / nout
+        fpe = np.sqrt((pe_2 - pe_sum ** 2 / nout) / nout)
+        temp = temp_sum / nout
+
+        if python_output is True:
+            print(dt, temp, ke, fke, pe, fpe)
+
+        if write_output is True:
+            data.write("{:.6f} {:.6f} {:.6f} {:.6f} {:.6f} {:.6f}\n".format(
+                dt, temp, ke, fke, pe, fpe))
+            data.flush()
+
+if write_output is True:
+    data.close()
diff --git a/examples/python/gjf_python/lammps_tools.py b/examples/python/gjf_python/lammps_tools.py
new file mode 100644
index 0000000000..f9f25eaa28
--- /dev/null
+++ b/examples/python/gjf_python/lammps_tools.py
@@ -0,0 +1,78 @@
+"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019"""
+
+from mpi4py import MPI
+import numpy as np
+import ctypes as ctypes
+
+""" USEFULL LAMMPS FUNCTION """
+
+
+def get_nlocal(lmp):
+
+    nlocal = lmp.extract_global("nlocal", 0)
+
+    return nlocal
+
+
+def get_aid(lmp, group=None):
+
+    if group is None:
+        c_aid = lmp.extract_atom("id", 0)
+        ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_int32 * get_nlocal(lmp)))
+        aid = np.frombuffer(ptr.contents, dtype=np.int32)
+    else:
+        try:
+            c_aid = lmp.extract_variable("aid", group, 1)
+            ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_double * get_nlocal(lmp)))
+            aid = np.frombuffer(ptr.contents, dtype=np.double)
+        except ValueError:
+            lmp.command("variable aid atom id")
+            aid = get_aid(lmp, group)
+
+    return aid
+
+
+def get_per_atom_compute(comm, lmp, name, dim=1, dtype="double", group=None):
+    laid = get_aid(lmp, group)
+    nlocal = get_nlocal(lmp)
+    ngroup = comm.allgather(laid)
+    type = dim
+    if dim > 1:
+        type = 2
+    for array in ngroup:
+        try:
+            aid = np.concatenate((aid, array))
+        except UnboundLocalError:
+            aid = array
+    if dtype == "double":
+        mem_type = ctypes.c_double
+    elif dtype == "integer":
+        mem_type = ctypes.c_int
+    elif dtype == "bigint":
+        mem_type = ctypes.c_int32
+    else:
+        print("{} not implemented".format(dtype))
+        return
+
+    tmp = lmp.extract_compute(name, 1, type)
+    if type == 1:
+        ptr = ctypes.cast(tmp, ctypes.POINTER(mem_type * nlocal))
+    else:
+        ptr = ctypes.cast(tmp[0], ctypes.POINTER(mem_type * nlocal * dim))
+    lcompute = comm.allgather(np.frombuffer(ptr.contents).reshape((-1, dim)))
+    for array in lcompute:
+        try:
+            compute = np.concatenate((compute, array))
+        except UnboundLocalError:
+            compute = array
+
+    aid = np.expand_dims(aid, axis=1)
+
+    compute = np.concatenate((aid, compute), axis=-1)
+    compute = compute[compute[..., 0] != 0]
+    compute = compute[compute[..., 0].argsort()][..., 1:]
+
+    if dim == 1:
+        compute = np.squeeze(compute, axis=-1)
+
+    return compute
\ No newline at end of file

From e517a16bdae1b1b3b1064b39f9a663d5900faff6 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Fri, 19 Jul 2019 17:21:01 -0700
Subject: [PATCH 048/237] updated gjf in fix_langevin

---
 src/fix_langevin.cpp | 39 +++++++++++----------------------------
 src/fix_langevin.h   |  2 +-
 2 files changed, 12 insertions(+), 29 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 5058d5c650..840861ef91 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -174,11 +174,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   // no need to set peratom_flag, b/c data is for internal use only
 
   if (gjfflag) {
-    int mem = 6*atom->nmax*sizeof(double);
-    if (hsflag) mem += 3*atom->nmax*sizeof(double);
-
-    comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
-    comm->maxexchange_fix += MAX(1000, mem);
+    //int mem = 6*atom->nmax*sizeof(double);
+    //if (hsflag) mem += 3*atom->nmax*sizeof(double);
+//
+    //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
+    //comm->maxexchange_fix += MAX(1000, mem);
 
     nvalues = 3;
     grow_arrays(atom->nmax);
@@ -232,7 +232,6 @@ FixLangevin::~FixLangevin()
 int FixLangevin::setmask()
 {
   int mask = 0;
-  //if (gjfflag) mask |= INITIAL_INTEGRATE;
   if (gjfflag) mask |= POST_INTEGRATE;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
@@ -321,35 +320,19 @@ void FixLangevin::setup(int vflag)
     post_force_respa(vflag,nlevels_respa-1,0);
     ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
   }
-  if (gjfflag && hsflag) {
+  if (gjfflag) {
 
-    double dt = update->dt;
 
     // update v of atoms in group
-
-    double **v = atom->v;
-    double *rmass = atom->rmass;
-    int *type = atom->type;
+    double ** v = atom->v;
+    double **f = atom->f;
     int nlocal = atom->nlocal;
     if (igroup == atom->firstgroup) nlocal = atom->nfirst;
 
-    double boltz = force->boltz;
-    double mvv2e = force->mvv2e;
-    double ftm2v = force->ftm2v;
-
-    double gamma2;
-
     for (int i = 0; i < nlocal; i++) {
-      if (rmass) {
-        gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
-        gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
-      } else {
-        gamma2 = gfactor2[type[i]] * tsqrt;
-      }
-
-      franprev[i][0] = gamma2*random->gaussian();
-      franprev[i][1] = gamma2*random->gaussian();
-      franprev[i][2] = gamma2*random->gaussian();
+      f[i][0] = wildcard[i][0];
+      f[i][1] = wildcard[i][1];
+      f[i][2] = wildcard[i][2];
       wildcard[i][0] = v[i][0];
       wildcard[i][1] = v[i][1];
       wildcard[i][2] = v[i][2];
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 70fb254f4e..91ed210e54 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -65,7 +65,7 @@ class FixLangevin : public Fix {
   double **flangevin;
   double *tforce;
   double **franprev;
-  double **lv;  //lucas velocity or half-step velocity
+  double **lv;  //2GJ velocity or half-step velocity
   double **wildcard;
 
   int nvalues;

From 473e64c6b6d2c2ac86db5672075febd12af4385c Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 22 Jul 2019 13:49:41 +0000
Subject: [PATCH 049/237] actual gradient of energy, not scaled by hbar.
 convergence criterion is in eV

---
 src/SPIN/min_spin_oso_lbfgs.cpp | 10 ++++------
 1 file changed, 4 insertions(+), 6 deletions(-)

diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 8d05ea63d8..d7e7302e4f 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -313,16 +313,14 @@ void MinSpinOSO_LBFGS::calc_gradient()
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
   double **fm = atom->fm;
+  double hbar = force->hplanck/MY_2PI;
 
   // loop on all spins on proc.
 
   for (int i = 0; i < nlocal; i++) {
-    
-    // calculate gradients
-    
-    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
+    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * hbar;
+    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * hbar;
+    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * hbar;
   }
 }
 

From e4001b01791e9ac1caa54d0c5962886f566afa18 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 22 Jul 2019 14:38:02 +0000
Subject: [PATCH 050/237] change convergence criterion

---
 src/SPIN/min_spin_oso_cg.cpp | 49 +++++++++++++++++++-----------------
 src/SPIN/min_spin_oso_cg.h   | 10 ++++----
 2 files changed, 31 insertions(+), 28 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index d8535b19c4..fe52ddebe1 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -66,6 +66,8 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) :
 {
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg);
   nlocal_max = 0;
+  alpha_damp = 1.0;
+  discrete_factor = 10.0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -81,11 +83,9 @@ MinSpinOSO_CG::~MinSpinOSO_CG()
 
 void MinSpinOSO_CG::init()
 {
-  alpha_damp = 1.0;
-  discrete_factor = 10.0;
+
   local_iter = 0;
   Min::init();
-
   dts = dt = update->dt;
   last_negative = update->ntimestep;
   
@@ -216,7 +216,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      fmdotfm = fmnorm_sqr();
+      fmdotfm = max_torque();
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
@@ -393,38 +393,41 @@ void MinSpinOSO_CG::advance_spins()
 }
 
 /* ----------------------------------------------------------------------
-   compute and return ||mag. torque||_2^2
+   compute and return  max_i||mag. torque_i||_2
 ------------------------------------------------------------------------- */
 
-double MinSpinOSO_CG::fmnorm_sqr()
+double MinSpinOSO_CG::max_torque()
 {
+  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
   int nlocal = atom->nlocal;
-  double tx,ty,tz;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
+  double hbar = force->hplanck/MY_2PI;
 
-  // calc. magnetic torques
+  // finding max fm on this proc.
 
-  double local_norm2_sqr = 0.0;
+  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
   for (int i = 0; i < nlocal; i++) {
-    tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-    ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-
-    local_norm2_sqr += tx*tx + ty*ty + tz*tz;
+    fmsq = 0.0;
+    for (int j = 0; j < 3; j++)
+      fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
+    fmaxsqone = MAX(fmaxsqone,fmsq);
   }
 
-  // no extra atom calc. for spins
+  // finding max fm on this replica
 
-  if (nextra_atom)
-    error->all(FLERR,"extra atom option not available yet");
+  fmaxsqloc = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
 
-  double norm2_sqr = 0.0;
-  MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
+  // finding max fm over all replicas, if necessary
+  // this communicator would be invalid for multiprocess replicas
 
-  return norm2_sqr;
+  fmaxsqall = fmaxsqloc;
+  if (update->multireplica == 1) {
+    fmaxsqall = fmaxsqloc;
+    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
+  }
+
+  return sqrt(fmaxsqall) * hbar;
 }
-
 /* ----------------------------------------------------------------------
   calculate 3x3 matrix exponential using Rodrigues' formula
   (R. Murray, Z. Li, and S. Shankar Sastry,
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
index 3a3d24f078..81bbd2c294 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -25,8 +25,7 @@ MinimizeStyle(spin/oso_cg, MinSpinOSO_CG)
 namespace LAMMPS_NS {
 
 class MinSpinOSO_CG : public Min {
-
-public:
+  public:
     MinSpinOSO_CG(class LAMMPS *);
     virtual ~MinSpinOSO_CG();
     void init();
@@ -34,18 +33,19 @@ public:
     int modify_param(int, char **);
     void reset_vectors();
     int iterate(int);
+
+  private:
     double evaluate_dt();
     void advance_spins();
-    double fmnorm_sqr();
+    double max_torque();
     void calc_gradient(double);
     void calc_search_direction();
 
-private:
     // global and spin timesteps
 
-    int nlocal_max;		// max value of nlocal (for size of lists)
     double dt;
     double dts;
+    int nlocal_max;		// max value of nlocal (for size of lists)
 
     double alpha_damp;		// damping for spin minimization
     double discrete_factor;	// factor for spin timestep evaluation

From fabe611c110b1366088369b9e8c5eb56f50aaf04 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 22 Jul 2019 17:26:47 +0000
Subject: [PATCH 051/237] use line search or adaptive time step

---
 src/SPIN/min_spin_oso_cg.cpp  |  3 +-
 src/SPIN/min_spin_oso_cg2.cpp | 98 ++++++++++++++++++++---------------
 src/SPIN/min_spin_oso_cg2.h   |  4 ++
 3 files changed, 62 insertions(+), 43 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index fe52ddebe1..8eb358f86a 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -151,7 +151,7 @@ void MinSpinOSO_CG::reset_vectors()
 }
 
 /* ----------------------------------------------------------------------
-   minimization via damped spin dynamics
+   minimization via orthogonal spin optimisation
 ------------------------------------------------------------------------- */
 
 int MinSpinOSO_CG::iterate(int maxiter)
@@ -428,6 +428,7 @@ double MinSpinOSO_CG::max_torque()
 
   return sqrt(fmaxsqall) * hbar;
 }
+
 /* ----------------------------------------------------------------------
   calculate 3x3 matrix exponential using Rodrigues' formula
   (R. Murray, Z. Li, and S. Shankar Sastry,
diff --git a/src/SPIN/min_spin_oso_cg2.cpp b/src/SPIN/min_spin_oso_cg2.cpp
index 23873e24f2..52b98eead7 100644
--- a/src/SPIN/min_spin_oso_cg2.cpp
+++ b/src/SPIN/min_spin_oso_cg2.cpp
@@ -75,7 +75,7 @@ MinSpinOSO_CG2::MinSpinOSO_CG2(LAMMPS *lmp) :
   nreplica = universe->nworlds;
   ireplica = universe->iworld;
   use_line_search = 1;
-  maxepsrot = MY_2PI / (100.0);
+  discrete_factor = 10.0;
 
 }
 
@@ -100,6 +100,7 @@ void MinSpinOSO_CG2::init()
 
   Min::init();
 
+  dts = dt = update->dt;
   last_negative = update->ntimestep;
 
   // allocate tables
@@ -140,9 +141,7 @@ int MinSpinOSO_CG2::modify_param(int narg, char **arg)
   }
   if (strcmp(arg[0],"discrete_factor") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    double discrete_factor;
     discrete_factor = force->numeric(FLERR,arg[1]);
-    maxepsrot = MY_2PI / discrete_factor;
     return 2;
   }
   return 0;
@@ -169,7 +168,7 @@ void MinSpinOSO_CG2::reset_vectors()
 }
 
 /* ----------------------------------------------------------------------
-   minimization via damped spin dynamics
+   minimization via orthogonal spin optimisation
 ------------------------------------------------------------------------- */
 
 int MinSpinOSO_CG2::iterate(int maxiter)
@@ -305,20 +304,21 @@ void MinSpinOSO_CG2::calc_gradient()
   double **sp = atom->sp;
   double **fm = atom->fm;
   double hbar = force->hplanck/MY_2PI;
+  double factor;
+
+  if (use_line_search)
+    factor = hbar;
+  else factor = evaluate_dt();
 
   // loop on all spins on proc.
 
   for (int i = 0; i < nlocal; i++) {
-    
-    // calculate gradients
-    
-    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * hbar;
-    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * hbar;
-    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * hbar;
+    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * factor;
+    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * factor;
+    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * factor;
   }
 }
 
-
 /* ----------------------------------------------------------------------
    search direction:
    The Fletcher-Reeves conj. grad. method
@@ -335,14 +335,10 @@ void MinSpinOSO_CG2::calc_search_direction()
 
   double g2_global = 0.0;
   double g2old_global = 0.0;
-  double scaling = 1.0;
-
-  if (use_line_search == 0)
-    scaling = maximum_rotation(g_cur);
 
   if (local_iter == 0 || local_iter % 5 == 0){ 	// steepest descent direction
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -g_cur[i] * scaling;
+      p_s[i] = -g_cur[i];
       g_old[i] = g_cur[i];
     }
   } else { 				// conjugate direction
@@ -352,11 +348,10 @@ void MinSpinOSO_CG2::calc_search_direction()
     }
 
     // now we need to collect/broadcast beta on this replica
-    // different replica can have different beta for now.
     // need to check what is beta for GNEB
 
-    MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
-    MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world);
 
     // Sum over all replicas. Good for GNEB.
     if (update->multireplica == 1) {
@@ -365,12 +360,11 @@ void MinSpinOSO_CG2::calc_search_direction()
       MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     }
-
     if (fabs(g2_global) < 1.0e-60) beta = 0.0;
     else beta = g2_global / g2old_global;
     // calculate conjugate direction
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = (beta * p_s[i] - g_cur[i])*scaling;
+      p_s[i] = (beta * p_s[i] - g_cur[i]);
       g_old[i] = g_cur[i];
     }
   }
@@ -411,6 +405,11 @@ double MinSpinOSO_CG2::max_torque()
 {
   double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
   int nlocal = atom->nlocal;
+  double factor;
+  double hbar = force->hplanck/MY_2PI;
+
+  if (use_line_search) factor = 1.0;
+  else factor = hbar;
 
   // finding max fm on this proc.
 
@@ -436,7 +435,7 @@ double MinSpinOSO_CG2::max_torque()
     MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
   }
 
-  return sqrt(fmaxsqall);
+  return sqrt(fmaxsqall) * factor;
 }
 
 /* ----------------------------------------------------------------------
@@ -607,8 +606,6 @@ int MinSpinOSO_CG2::calc_and_make_step(double a, double b, int index)
 
     if (alpha < 0.0) alpha = r/2.0;
 
-    std::cout << alpha << "\n";
-
     for (int i = 0; i < nlocal; i++) {
       for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
     }
@@ -636,30 +633,47 @@ int MinSpinOSO_CG2::awc(double der_phi_0, double phi_0, double der_phi_j, double
     return 0;
 }
 
-double MinSpinOSO_CG2::maximum_rotation(double *p)
+/* ----------------------------------------------------------------------
+   evaluate max timestep
+---------------------------------------------------------------------- */
+
+double MinSpinOSO_CG2::evaluate_dt()
 {
-  double norm2,norm2_global,scaling,alpha;
+  double dtmax;
+  double fmsq;
+  double fmaxsqone,fmaxsqloc,fmaxsqall;
   int nlocal = atom->nlocal;
-  int ntotal = 0;
+  double **fm = atom->fm;
 
-  norm2 = 0.0;
-  for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i];
+  // finding max fm on this proc.
 
-  MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world);
-  if (update->multireplica == 1) {
-    norm2 = norm2_global;
-    MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-  }
-  MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world);
-  if (update->multireplica == 1) {
-    nlocal = ntotal;
-    MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld);
+  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
+    fmaxsqone = MAX(fmaxsqone,fmsq);
   }
 
-  scaling = (maxepsrot * sqrt((double) ntotal / norm2_global));
+  // finding max fm on this replica
 
-  if (scaling < 1.0) alpha = scaling;
-  else alpha = 1.0;
+  fmaxsqloc = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
 
-  return alpha;
+  // finding max fm over all replicas, if necessary
+  // this communicator would be invalid for multiprocess replicas
+
+  fmaxsqall = fmaxsqloc;
+  if (update->multireplica == 1) {
+    fmaxsqall = fmaxsqloc;
+    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
+  }
+
+  if (fmaxsqall == 0.0)
+    error->all(FLERR,"Incorrect fmaxsqall calculation");
+
+  // define max timestep by dividing by the
+  // inverse of max frequency by discrete_factor
+
+  dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
+
+  return dtmax;
 }
\ No newline at end of file
diff --git a/src/SPIN/min_spin_oso_cg2.h b/src/SPIN/min_spin_oso_cg2.h
index c96e82ca8e..83605f98ed 100644
--- a/src/SPIN/min_spin_oso_cg2.h
+++ b/src/SPIN/min_spin_oso_cg2.h
@@ -34,6 +34,8 @@ class MinSpinOSO_CG2: public Min {
     void reset_vectors();
     int iterate(int);
   private:
+    double dt;        // global timestep
+    double dts;       // spin timestep
     int ireplica,nreplica; // for neb
     double *spvec;		// variables for atomic dof, as 1d vector
     double *fmvec;		// variables for atomic dof, as 1d vector
@@ -43,7 +45,9 @@ class MinSpinOSO_CG2: public Min {
     double **sp_copy;   // copy of the spins
     int local_iter;     // for neb
     int nlocal_max;		// max value of nlocal (for size of lists)
+    double discrete_factor;	// factor for spin timestep evaluation
 
+    double evaluate_dt();
     void advance_spins();
     void calc_gradient();
     void calc_search_direction();

From 31d2b23f9c8de272051beac63261278bcd6bf411 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 22 Jul 2019 17:53:02 +0000
Subject: [PATCH 052/237] rename cg2 -> cg

---
 src/SPIN/min_spin_oso_cg.cpp  | 660 ++++++++++++++++++++-------------
 src/SPIN/min_spin_oso_cg.h    |  43 +--
 src/SPIN/min_spin_oso_cg2.cpp | 679 ----------------------------------
 src/SPIN/min_spin_oso_cg2.h   |  72 ----
 4 files changed, 435 insertions(+), 1019 deletions(-)
 delete mode 100644 src/SPIN/min_spin_oso_cg2.cpp
 delete mode 100644 src/SPIN/min_spin_oso_cg2.h

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 8eb358f86a..c9f3a59f87 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -38,6 +38,7 @@
 #include "modify.h"
 #include "math_special.h"
 #include "math_const.h"
+#include "universe.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -61,12 +62,18 @@ static const char cite_minstyle_spin_oso_cg[] =
 
 /* ---------------------------------------------------------------------- */
 
-MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : 
+MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) :
   Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL)
 {
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg);
   nlocal_max = 0;
-  alpha_damp = 1.0;
+
+  // nreplica = number of partitions
+  // ireplica = which world I am in universe
+
+  nreplica = universe->nworlds;
+  ireplica = universe->iworld;
+  use_line_search = 1;
   discrete_factor = 10.0;
 }
 
@@ -77,24 +84,31 @@ MinSpinOSO_CG::~MinSpinOSO_CG()
   memory->destroy(g_old);
   memory->destroy(g_cur);
   memory->destroy(p_s);
+  if (use_line_search)
+    memory->destroy(sp_copy);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void MinSpinOSO_CG::init()
 {
-
   local_iter = 0;
+  der_e_cur = 0.0;
+  der_e_pr = 0.0;
+
   Min::init();
+
   dts = dt = update->dt;
   last_negative = update->ntimestep;
-  
+
   // allocate tables
 
   nlocal_max = atom->nlocal;
   memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
   memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
   memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");
+  if (use_line_search)
+    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg:sp_copy");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -117,9 +131,9 @@ void MinSpinOSO_CG::setup_style()
 
 int MinSpinOSO_CG::modify_param(int narg, char **arg)
 {
-  if (strcmp(arg[0],"alpha_damp") == 0) {
+  if (strcmp(arg[0],"line_search") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    alpha_damp = force->numeric(FLERR,arg[1]);
+    use_line_search = force->numeric(FLERR,arg[1]);
     return 2;
   }
   if (strcmp(arg[0],"discrete_factor") == 0) {
@@ -160,19 +174,22 @@ int MinSpinOSO_CG::iterate(int maxiter)
   bigint ntimestep;
   double fmdotfm;
   int flag, flagall;
-
-  // grow tables if nlocal increased
+  double **sp = atom->sp;
+  double der_e_cur_tmp = 0.0;
 
   if (nlocal_max < nlocal) {
+    nlocal_max = nlocal;
     local_iter = 0;
     nlocal_max = nlocal;
     memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
     memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
     memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");
+    if (use_line_search)
+      memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg:sp_copy");
   }
 
   for (int iter = 0; iter < maxiter; iter++) {
-    
+
     if (timer->check_timeout(niter))
       return TIMEOUT;
   
@@ -182,16 +199,51 @@ int MinSpinOSO_CG::iterate(int maxiter)
     // optimize timestep accross processes / replicas
     // need a force calculation for timestep optimization
 
-    if (local_iter == 0) energy_force(0);
-    dts = evaluate_dt();
-  
-    calc_gradient(dts);
-    calc_search_direction();
-    advance_spins();
-  
-    eprevious = ecurrent;
-    ecurrent = energy_force(0);
-    neval++;
+    if (use_line_search) {
+
+      // here we need to do line search
+      if (local_iter == 0)
+        calc_gradient();
+
+      calc_search_direction();
+      der_e_cur = 0.0;
+      for (int i = 0; i < 3 * nlocal; i++)
+        der_e_cur += g_cur[i] * p_s[i];
+      MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
+      der_e_cur = der_e_cur_tmp;
+      if (update->multireplica == 1) {
+        MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      }
+      for (int i = 0; i < nlocal; i++)
+        for (int j = 0; j < 3; j++)
+      sp_copy[i][j] = sp[i][j];
+
+      eprevious = ecurrent;
+      der_e_pr = der_e_cur;
+      calc_and_make_step(0.0, 1.0, 0);
+    }
+    else{
+
+      // here we don't do line search
+      // but use cutoff rotation angle
+      // if gneb calc., nreplica > 1
+      // then calculate gradients and advance spins
+      // of intermediate replicas only
+
+      if (nreplica > 1) {
+      if(ireplica != 0 && ireplica != nreplica-1)
+      calc_gradient();
+      calc_search_direction();
+      advance_spins();
+      } else{
+      calc_gradient();
+      calc_search_direction();
+      advance_spins();
+      }
+      eprevious = ecurrent;
+      ecurrent = energy_force(0);
+      neval++;
+    }
 
     //// energy tolerance criterion
     //// only check after DELAYSTEP elapsed since velocties reset to 0
@@ -239,6 +291,347 @@ int MinSpinOSO_CG::iterate(int maxiter)
   return MAXITER;
 }
 
+/* ----------------------------------------------------------------------
+   calculate gradients
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_CG::calc_gradient()
+{
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double hbar = force->hplanck/MY_2PI;
+  double factor;
+
+  if (use_line_search)
+    factor = hbar;
+  else factor = evaluate_dt();
+
+  // loop on all spins on proc.
+
+  for (int i = 0; i < nlocal; i++) {
+    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * factor;
+    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * factor;
+    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * factor;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   search direction:
+   The Fletcher-Reeves conj. grad. method
+   See Jorge Nocedal and Stephen J. Wright 'Numerical
+   Optimization' Second Edition, 2006 (p. 121)
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_CG::calc_search_direction()
+{
+  int nlocal = atom->nlocal;
+  double g2old = 0.0;
+  double g2 = 0.0;
+  double beta = 0.0;
+
+  double g2_global = 0.0;
+  double g2old_global = 0.0;
+
+  if (local_iter == 0 || local_iter % 5 == 0){ 	// steepest descent direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = -g_cur[i];
+      g_old[i] = g_cur[i];
+    }
+  } else { 				// conjugate direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      g2old += g_old[i] * g_old[i];
+      g2 += g_cur[i] * g_cur[i];
+    }
+
+    // now we need to collect/broadcast beta on this replica
+    // need to check what is beta for GNEB
+
+    MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world);
+
+    // Sum over all replicas. Good for GNEB.
+    if (update->multireplica == 1) {
+      g2 = g2_global;
+      g2old = g2old_global;
+      MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+      MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+    }
+    if (fabs(g2_global) < 1.0e-60) beta = 0.0;
+    else beta = g2_global / g2old_global;
+    // calculate conjugate direction
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = (beta * p_s[i] - g_cur[i]);
+      g_old[i] = g_cur[i];
+    }
+  }
+
+  local_iter++;
+}
+
+/* ----------------------------------------------------------------------
+   rotation of spins along the search direction
+---------------------------------------------------------------------- */
+
+void MinSpinOSO_CG::advance_spins()
+{
+  int nlocal = atom->nlocal;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+  double tdampx, tdampy, tdampz;
+  double rot_mat[9]; // exponential of matrix made of search direction
+  double s_new[3];
+
+  // loop on all spins on proc.
+
+  for (int i = 0; i < nlocal; i++) {
+    rodrigues_rotation(p_s + 3 * i, rot_mat);
+    
+    // rotate spins
+    
+    vm3(rot_mat, sp[i], s_new);
+    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute and return  max_i||mag. torque_i||_2
+------------------------------------------------------------------------- */
+
+double MinSpinOSO_CG::max_torque()
+{
+  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double factor;
+  double hbar = force->hplanck/MY_2PI;
+
+  if (use_line_search) factor = 1.0;
+  else factor = hbar;
+
+  // finding max fm on this proc.
+
+  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    fmsq = 0.0;
+    for (int j = 0; j < 3; j++)
+      fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
+    fmaxsqone = MAX(fmaxsqone,fmsq);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqloc = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // finding max fm over all replicas, if necessary
+  // this communicator would be invalid for multiprocess replicas
+
+  fmaxsqall = fmaxsqloc;
+  if (update->multireplica == 1) {
+    fmaxsqall = fmaxsqloc;
+    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
+  }
+
+  return sqrt(fmaxsqall) * factor;
+}
+
+/* ----------------------------------------------------------------------
+  calculate 3x3 matrix exponential using Rodrigues' formula
+  (R. Murray, Z. Li, and S. Shankar Sastry,
+  A Mathematical Introduction to
+  Robotic Manipulation (1994), p. 28 and 30).
+  
+  upp_tr - vector x, y, z so that one calculate
+  U = exp(A) with A= [[0, x, y],
+                      [-x, 0, z],
+                      [-y, -z, 0]]
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
+{
+  double theta,A,B,D,x,y,z;
+  double s1,s2,s3,a1,a2,a3;
+
+  if (fabs(upp_tr[0]) < 1.0e-40 &&
+      fabs(upp_tr[1]) < 1.0e-40 &&
+      fabs(upp_tr[2]) < 1.0e-40){
+
+  // if upp_tr is zero, return unity matrix
+  for(int k = 0; k < 3; k++){
+    for(int m = 0; m < 3; m++){
+      if (m == k)
+        out[3 * k + m] = 1.0;
+      else
+        out[3 * k + m] = 0.0;
+    }
+  }
+    return;
+  }
+
+  theta = sqrt(upp_tr[0] * upp_tr[0] +
+               upp_tr[1] * upp_tr[1] +
+               upp_tr[2] * upp_tr[2]);
+
+  A = cos(theta);
+  B = sin(theta);
+  D = 1 - A;
+  x = upp_tr[0]/theta;
+  y = upp_tr[1]/theta;
+  z = upp_tr[2]/theta;
+
+  // diagonal elements of U
+
+  out[0] = A + z * z * D;
+  out[4] = A + y * y * D;
+  out[8] = A + x * x * D;
+
+  // off diagonal of U
+
+  s1 = -y * z *D;
+  s2 = x * z * D;
+  s3 = -x * y * D;
+
+  a1 = x * B;
+  a2 = y * B;
+  a3 = z * B;
+
+  out[1] = s1 + a1;
+  out[3] = s1 - a1;
+  out[2] = s2 + a2;
+  out[6] = s2 - a2;
+  out[5] = s3 + a3;
+  out[7] = s3 - a3;
+
+}
+
+/* ----------------------------------------------------------------------
+  out = vector^T x m,
+  m -- 3x3 matrix , v -- 3-d vector
+------------------------------------------------------------------------- */
+
+void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
+{
+  for(int i = 0; i < 3; i++){
+    out[i] *= 0.0;
+    for(int j = 0; j < 3; j++)
+    out[i] += *(m + 3 * j + i) * v[j];
+  }
+}
+
+
+void MinSpinOSO_CG::make_step(double c, double *energy_and_der)
+{
+  double p_scaled[3];
+  int nlocal = atom->nlocal;
+  double rot_mat[9]; // exponential of matrix made of search direction
+  double s_new[3];
+  double **sp = atom->sp;
+  double der_e_cur_tmp = 0.0;;
+
+  for (int i = 0; i < nlocal; i++) {
+
+    // scale the search direction
+
+    for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
+
+    // calculate rotation matrix
+
+    rodrigues_rotation(p_scaled, rot_mat);
+
+    // rotate spins
+
+    vm3(rot_mat, sp[i], s_new);
+    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
+  }
+
+  ecurrent = energy_force(0);
+  calc_gradient();
+  neval++;
+  der_e_cur = 0.0;
+  for (int i = 0; i < 3 * nlocal; i++) {
+    der_e_cur += g_cur[i] * p_s[i];
+  }
+  MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
+  der_e_cur = der_e_cur_tmp;
+  if (update->multireplica == 1) {
+    MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
+  }
+
+  energy_and_der[0] = ecurrent;
+  energy_and_der[1] = der_e_cur;
+}
+
+/* ----------------------------------------------------------------------
+  Calculate step length which satisfies approximate Wolfe conditions
+  using the cubic interpolation
+------------------------------------------------------------------------- */
+
+int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index)
+{
+  double e_and_d[2] = {0.0,0.0};
+  double alpha,c1,c2,c3;
+  double **sp = atom->sp;
+  int nlocal = atom->nlocal;
+
+  make_step(b,e_and_d);
+  ecurrent = e_and_d[0];
+  der_e_cur = e_and_d[1];
+  index++;
+
+  if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 10){
+    MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
+    for (int i = 0; i < 3 * nlocal; i++) {
+      p_s[i] = b * p_s[i];
+    }
+    return 1;
+  }
+  else{
+    double r,f0,f1,df0,df1;
+    r = b - a;
+    f0 = eprevious;
+    f1 = ecurrent;
+    df0 = der_e_pr;
+    df1 = der_e_cur;
+
+    c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
+    c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
+    c3 = df0;
+
+    // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4
+    // has minimum at alpha below. We do not check boundaries.
+
+    alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
+    MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world);
+
+    if (alpha < 0.0) alpha = r/2.0;
+
+    for (int i = 0; i < nlocal; i++) {
+      for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
+    }
+    calc_and_make_step(0.0, alpha, index);
+   }
+
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+  Approximate Wolfe conditions:
+  William W. Hager and Hongchao Zhang
+  SIAM J. optim., 16(1), 170-192. (23 pages)
+------------------------------------------------------------------------- */
+
+int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
+
+  double eps = 1.0e-6;
+  double delta = 0.1;
+  double sigma = 0.9;
+
+  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
+    return 1;
+  else
+    return 0;
+}
+
 /* ----------------------------------------------------------------------
    evaluate max timestep
 ---------------------------------------------------------------------- */
@@ -282,231 +675,4 @@ double MinSpinOSO_CG::evaluate_dt()
   dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
 
   return dtmax;
-}
-
-/* ----------------------------------------------------------------------
-   calculate gradients
----------------------------------------------------------------------- */
-
-void MinSpinOSO_CG::calc_gradient(double dts)
-{
-  int nlocal = atom->nlocal;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
-  double tdampx, tdampy, tdampz;
-  
-  // loop on all spins on proc.
-
-  for (int i = 0; i < nlocal; i++) {
-    
-    // calc. damping torque
-    
-    tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-    tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-
-    // calculate gradients
-    
-    g_cur[3 * i + 0] = -tdampz * dts;
-    g_cur[3 * i + 1] = tdampy * dts;
-    g_cur[3 * i + 2] = -tdampx * dts;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   search direction:
-   The Fletcher-Reeves conj. grad. method
-   See Jorge Nocedal and Stephen J. Wright 'Numerical
-   Optimization' Second Edition, 2006 (p. 121)
----------------------------------------------------------------------- */
-
-void MinSpinOSO_CG::calc_search_direction()
-{
-  int nlocal = atom->nlocal;
-  double g2old = 0.0;
-  double g2 = 0.0;
-  double beta = 0.0;
-
-  double g2_global = 0.0;
-  double g2old_global = 0.0;
-  if (local_iter == 0 || local_iter % 5 == 0){ 	// steepest descent direction
-    for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -g_cur[i];
-      g_old[i] = g_cur[i];
-    }
-  } else { 				// conjugate direction
-    for (int i = 0; i < 3 * nlocal; i++) {
-  	  g2old += g_old[i] * g_old[i];
-	  g2 += g_cur[i] * g_cur[i];
-    }
-
-    // now we need to collect/broadcast beta on this replica
-    // different replica can have different beta for now.
-    // need to check what is beta for GNEB
-    
-    MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
-    MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);
-
-    // Sum over all replicas. Good for GNEB.
-    if (update->multireplica == 1) {
-      g2 = g2_global;
-      g2old = g2old_global;
-      MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-      MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-    }
-
-    if (fabs(g2_global) < 1.0e-60) beta = 0.0;
-    else beta = g2_global / g2old_global;
-    // calculate conjugate direction
-    for (int i = 0; i < 3 * nlocal; i++) {
-  	  p_s[i] = beta * p_s[i] - g_cur[i];
-	  g_old[i] = g_cur[i];
-    }
-  }
-
-  local_iter++;
-}
-
-/* ----------------------------------------------------------------------
-   rotation of spins along the search direction
----------------------------------------------------------------------- */
-
-void MinSpinOSO_CG::advance_spins()
-{
-  int nlocal = atom->nlocal;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
-  double tdampx, tdampy, tdampz;
-  double rot_mat[9]; // exponential of matrix made of search direction
-  double s_new[3];
-
-  // loop on all spins on proc.
-
-  for (int i = 0; i < nlocal; i++) {
-    rodrigues_rotation(p_s + 3 * i, rot_mat);
-    
-    // rotate spins
-    
-    vm3(rot_mat, sp[i], s_new);
-    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute and return  max_i||mag. torque_i||_2
-------------------------------------------------------------------------- */
-
-double MinSpinOSO_CG::max_torque()
-{
-  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
-  int nlocal = atom->nlocal;
-  double hbar = force->hplanck/MY_2PI;
-
-  // finding max fm on this proc.
-
-  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    fmsq = 0.0;
-    for (int j = 0; j < 3; j++)
-      fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
-    fmaxsqone = MAX(fmaxsqone,fmsq);
-  }
-
-  // finding max fm on this replica
-
-  fmaxsqloc = fmaxsqone;
-  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
-
-  // finding max fm over all replicas, if necessary
-  // this communicator would be invalid for multiprocess replicas
-
-  fmaxsqall = fmaxsqloc;
-  if (update->multireplica == 1) {
-    fmaxsqall = fmaxsqloc;
-    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
-  }
-
-  return sqrt(fmaxsqall) * hbar;
-}
-
-/* ----------------------------------------------------------------------
-  calculate 3x3 matrix exponential using Rodrigues' formula
-  (R. Murray, Z. Li, and S. Shankar Sastry,
-  A Mathematical Introduction to
-  Robotic Manipulation (1994), p. 28 and 30).
-  
-  upp_tr - vector x, y, z so that one calculate
-  U = exp(A) with A= [[0, x, y],
-                      [-x, 0, z],
-                      [-y, -z, 0]]
-------------------------------------------------------------------------- */
-
-void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
-{
-  double theta,A,B,D,x,y,z;
-  double s1,s2,s3,a1,a2,a3;
-
-  if (fabs(upp_tr[0]) < 1.0e-40 &&
-      fabs(upp_tr[1]) < 1.0e-40 &&
-      fabs(upp_tr[2]) < 1.0e-40){
-    
-    // if upp_tr is zero, return unity matrix
-    for(int k = 0; k < 3; k++){
-      for(int m = 0; m < 3; m++){
-	if (m == k) out[3 * k + m] = 1.0;
-	else out[3 * k + m] = 0.0;
-      }
-    }
-    return;
-  }
-
-  theta = sqrt(upp_tr[0] * upp_tr[0] +
-               upp_tr[1] * upp_tr[1] +
-               upp_tr[2] * upp_tr[2]);
-
-  A = cos(theta);
-  B = sin(theta);
-  D = 1 - A;
-  x = upp_tr[0]/theta;
-  y = upp_tr[1]/theta;
-  z = upp_tr[2]/theta;
-
-  // diagonal elements of U
-  
-  out[0] = A + z * z * D;
-  out[4] = A + y * y * D;
-  out[8] = A + x * x * D;
-
-  // off diagonal of U
-  
-  s1 = -y * z *D;
-  s2 = x * z * D;
-  s3 = -x * y * D;
-
-  a1 = x * B;
-  a2 = y * B;
-  a3 = z * B;
-
-  out[1] = s1 + a1;
-  out[3] = s1 - a1;
-  out[2] = s2 + a2;
-  out[6] = s2 - a2;
-  out[5] = s3 + a3;
-  out[7] = s3 - a3;
-
-}
-
-/* ----------------------------------------------------------------------
-  out = vector^T x m,
-  m -- 3x3 matrix , v -- 3-d vector
-------------------------------------------------------------------------- */
-
-void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
-{
-  for(int i = 0; i < 3; i++){
-    out[i] *= 0.0;
-    for(int j = 0; j < 3; j++){
-      out[i] += *(m + 3 * j + i) * v[j];
-    }
-  }
-}
+}
\ No newline at end of file
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
index 81bbd2c294..e50d1a69db 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -24,7 +24,7 @@ MinimizeStyle(spin/oso_cg, MinSpinOSO_CG)
 
 namespace LAMMPS_NS {
 
-class MinSpinOSO_CG : public Min {
+class MinSpinOSO_CG: public Min {
   public:
     MinSpinOSO_CG(class LAMMPS *);
     virtual ~MinSpinOSO_CG();
@@ -33,33 +33,34 @@ class MinSpinOSO_CG : public Min {
     int modify_param(int, char **);
     void reset_vectors();
     int iterate(int);
-
   private:
-    double evaluate_dt();
-    void advance_spins();
-    double max_torque();
-    void calc_gradient(double);
-    void calc_search_direction();
-
-    // global and spin timesteps
-
-    double dt;
-    double dts;
-    int nlocal_max;		// max value of nlocal (for size of lists)
-
-    double alpha_damp;		// damping for spin minimization
-    double discrete_factor;	// factor for spin timestep evaluation
-
+    double dt;        // global timestep
+    double dts;       // spin timestep
+    int ireplica,nreplica; // for neb
     double *spvec;		// variables for atomic dof, as 1d vector
     double *fmvec;		// variables for atomic dof, as 1d vector
-
-    double *g_old;  		// gradient vector at previous iteration
-    double *g_cur;  		// current gradient vector
+    double *g_cur;  	// current gradient vector
+    double *g_old;  	// gradient vector at previous step
     double *p_s;  		// search direction vector
-    int local_iter;  // number of times we call search_direction
+    double **sp_copy;   // copy of the spins
+    int local_iter;     // for neb
+    int nlocal_max;		// max value of nlocal (for size of lists)
+    double discrete_factor;	// factor for spin timestep evaluation
 
+    double evaluate_dt();
+    void advance_spins();
+    void calc_gradient();
+    void calc_search_direction();
+    double maximum_rotation(double *);
     void vm3(const double *, const double *, double *);
     void rodrigues_rotation(const double *, double *);
+    int calc_and_make_step(double, double, int);
+    int awc(double, double, double, double);
+    void make_step(double, double *);
+    double max_torque();
+    double der_e_cur;   // current derivative along search dir.
+    double der_e_pr;    // previous derivative along search dir.
+    int use_line_search; // use line search or not.
 
     bigint last_negative;
 };
diff --git a/src/SPIN/min_spin_oso_cg2.cpp b/src/SPIN/min_spin_oso_cg2.cpp
deleted file mode 100644
index 52b98eead7..0000000000
--- a/src/SPIN/min_spin_oso_cg2.cpp
+++ /dev/null
@@ -1,679 +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: Aleksei Ivanov (University of Iceland)
-                         Julien Tranchida (SNL)
-
-   Please cite the related publication:
-   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust 
-   Algorithm for the Minimisation of the Energy of Spin Systems. arXiv 
-   preprint arXiv:1904.02669.
-------------------------------------------------------------------------- */
-
-#include <mpi.h>
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
-#include "min_spin_oso_cg2.h"
-#include "universe.h"
-#include "atom.h"
-#include "citeme.h"
-#include "force.h"
-#include "update.h"
-#include "output.h"
-#include "timer.h"
-#include "error.h"
-#include "memory.h"
-#include "modify.h"
-#include "math_special.h"
-#include "math_const.h"
-#include "universe.h"
-#include <iostream>
-
-using namespace LAMMPS_NS;
-using namespace MathConst;
-
-static const char cite_minstyle_spin_oso_cg2[] =
-  "min_style spin/oso_cg2 command:\n\n"
-  "@article{ivanov2019fast,\n"
-  "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
-  "Spin Systems},\n"
-  "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n"
-  "journal={arXiv preprint arXiv:1904.02669},\n"
-  "year={2019}\n"
-  "}\n\n";
-
-// EPS_ENERGY = minimum normalization for energy tolerance
-
-#define EPS_ENERGY 1.0e-8
-
-#define DELAYSTEP 5
-
-
-/* ---------------------------------------------------------------------- */
-
-MinSpinOSO_CG2::MinSpinOSO_CG2(LAMMPS *lmp) :
-  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL)
-{
-  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg2);
-  nlocal_max = 0;
-
-  // nreplica = number of partitions
-  // ireplica = which world I am in universe
-
-  nreplica = universe->nworlds;
-  ireplica = universe->iworld;
-  use_line_search = 1;
-  discrete_factor = 10.0;
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-MinSpinOSO_CG2::~MinSpinOSO_CG2()
-{
-  memory->destroy(g_old);
-  memory->destroy(g_cur);
-  memory->destroy(p_s);
-  if (use_line_search)
-    memory->destroy(sp_copy);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void MinSpinOSO_CG2::init()
-{
-  local_iter = 0;
-  der_e_cur = 0.0;
-  der_e_pr = 0.0;
-
-  Min::init();
-
-  dts = dt = update->dt;
-  last_negative = update->ntimestep;
-
-  // allocate tables
-
-  nlocal_max = atom->nlocal;
-  memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg2:g_old");
-  memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg2:g_cur");
-  memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg2:p_s");
-  if (use_line_search)
-    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg2:sp_copy");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void MinSpinOSO_CG2::setup_style()
-{
-  double **v = atom->v;
-  int nlocal = atom->nlocal;
-
-  // check if the atom/spin style is defined
-
-  if (!atom->sp_flag)
-    error->all(FLERR,"min/spin_oso_cg2 requires atom/spin style");
-
-  for (int i = 0; i < nlocal; i++)
-    v[i][0] = v[i][1] = v[i][2] = 0.0;
-}
-
-/* ---------------------------------------------------------------------- */
-
-int MinSpinOSO_CG2::modify_param(int narg, char **arg)
-{
-
-  if (strcmp(arg[0],"line_search") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    use_line_search = force->numeric(FLERR,arg[1]);
-    return 2;
-  }
-  if (strcmp(arg[0],"discrete_factor") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    discrete_factor = force->numeric(FLERR,arg[1]);
-    return 2;
-  }
-  return 0;
-}
-
-/* ----------------------------------------------------------------------
-   set current vector lengths and pointers
-   called after atoms have migrated
-------------------------------------------------------------------------- */
-
-void MinSpinOSO_CG2::reset_vectors()
-{
-  // atomic dof
-
-  // size sp is 4N vector
-  nvec = 4 * atom->nlocal;
-  if (nvec) spvec = atom->sp[0];
-
-  nvec = 3 * atom->nlocal;
-  if (nvec) fmvec = atom->fm[0];
-
-  if (nvec) xvec = atom->x[0];
-  if (nvec) fvec = atom->f[0];
-}
-
-/* ----------------------------------------------------------------------
-   minimization via orthogonal spin optimisation
-------------------------------------------------------------------------- */
-
-int MinSpinOSO_CG2::iterate(int maxiter)
-{
-  int nlocal = atom->nlocal;
-  bigint ntimestep;
-  double fmdotfm;
-  int flag, flagall;
-  double **sp = atom->sp;
-  double der_e_cur_tmp = 0.0;
-
-  if (nlocal_max < nlocal) {
-    nlocal_max = nlocal;
-    local_iter = 0;
-    nlocal_max = nlocal;
-    memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg2:g_old");
-    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg2:g_cur");
-    memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg2:p_s");
-    if (use_line_search)
-      memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg2:sp_copy");
-  }
-
-  for (int iter = 0; iter < maxiter; iter++) {
-
-    if (timer->check_timeout(niter))
-      return TIMEOUT;
-  
-    ntimestep = ++update->ntimestep;
-    niter++;
-  
-    // optimize timestep accross processes / replicas
-    // need a force calculation for timestep optimization
-
-    if (use_line_search) {
-
-      // here we need to do line search
-      if (local_iter == 0)
-        calc_gradient();
-
-      calc_search_direction();
-      der_e_cur = 0.0;
-      for (int i = 0; i < 3 * nlocal; i++)
-        der_e_cur += g_cur[i] * p_s[i];
-      MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
-      der_e_cur = der_e_cur_tmp;
-      if (update->multireplica == 1) {
-        MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-      }
-      for (int i = 0; i < nlocal; i++)
-        for (int j = 0; j < 3; j++)
-      sp_copy[i][j] = sp[i][j];
-
-      eprevious = ecurrent;
-      der_e_pr = der_e_cur;
-      calc_and_make_step(0.0, 1.0, 0);
-    }
-    else{
-
-      // here we don't do line search
-      // but use cutoff rotation angle
-      // if gneb calc., nreplica > 1
-      // then calculate gradients and advance spins
-      // of intermediate replicas only
-
-      if (nreplica > 1) {
-      if(ireplica != 0 && ireplica != nreplica-1)
-      calc_gradient();
-      calc_search_direction();
-      advance_spins();
-      } else{
-      calc_gradient();
-      calc_search_direction();
-      advance_spins();
-      }
-      eprevious = ecurrent;
-      ecurrent = energy_force(0);
-      neval++;
-    }
-
-    //// energy tolerance criterion
-    //// only check after DELAYSTEP elapsed since velocties reset to 0
-    //// sync across replicas if running multi-replica minimization
-  
-    if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
-      if (update->multireplica == 0) {
-        if (fabs(ecurrent-eprevious) <
-            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
-          return ETOL;
-      } else {
-        if (fabs(ecurrent-eprevious) <
-            update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
-          flag = 0;
-        else flag = 1;
-        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
-        if (flagall == 0) return ETOL;
-      }
-    }
-
-    // magnetic torque tolerance criterion
-    // sync across replicas if running multi-replica minimization
-
-    if (update->ftol > 0.0) {
-      fmdotfm = max_torque();
-      if (update->multireplica == 0) {
-        if (fmdotfm < update->ftol*update->ftol) return FTOL;
-      } else {
-        if (fmdotfm < update->ftol*update->ftol) flag = 0;
-        else flag = 1;
-        MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld);
-        if (flagall == 0) return FTOL;
-      }
-    }
-
-    // output for thermo, dump, restart files
-
-    if (output->next == ntimestep) {
-      timer->stamp();
-      output->write(ntimestep);
-      timer->stamp(Timer::OUTPUT);
-    }
-  }
-
-  return MAXITER;
-}
-
-/* ----------------------------------------------------------------------
-   calculate gradients
----------------------------------------------------------------------- */
-
-void MinSpinOSO_CG2::calc_gradient()
-{
-  int nlocal = atom->nlocal;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
-  double hbar = force->hplanck/MY_2PI;
-  double factor;
-
-  if (use_line_search)
-    factor = hbar;
-  else factor = evaluate_dt();
-
-  // loop on all spins on proc.
-
-  for (int i = 0; i < nlocal; i++) {
-    g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * factor;
-    g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * factor;
-    g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * factor;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   search direction:
-   The Fletcher-Reeves conj. grad. method
-   See Jorge Nocedal and Stephen J. Wright 'Numerical
-   Optimization' Second Edition, 2006 (p. 121)
----------------------------------------------------------------------- */
-
-void MinSpinOSO_CG2::calc_search_direction()
-{
-  int nlocal = atom->nlocal;
-  double g2old = 0.0;
-  double g2 = 0.0;
-  double beta = 0.0;
-
-  double g2_global = 0.0;
-  double g2old_global = 0.0;
-
-  if (local_iter == 0 || local_iter % 5 == 0){ 	// steepest descent direction
-    for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -g_cur[i];
-      g_old[i] = g_cur[i];
-    }
-  } else { 				// conjugate direction
-    for (int i = 0; i < 3 * nlocal; i++) {
-      g2old += g_old[i] * g_old[i];
-      g2 += g_cur[i] * g_cur[i];
-    }
-
-    // now we need to collect/broadcast beta on this replica
-    // need to check what is beta for GNEB
-
-    MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,world);
-    MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world);
-
-    // Sum over all replicas. Good for GNEB.
-    if (update->multireplica == 1) {
-      g2 = g2_global;
-      g2old = g2old_global;
-      MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-      MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-    }
-    if (fabs(g2_global) < 1.0e-60) beta = 0.0;
-    else beta = g2_global / g2old_global;
-    // calculate conjugate direction
-    for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = (beta * p_s[i] - g_cur[i]);
-      g_old[i] = g_cur[i];
-    }
-  }
-
-  local_iter++;
-}
-
-/* ----------------------------------------------------------------------
-   rotation of spins along the search direction
----------------------------------------------------------------------- */
-
-void MinSpinOSO_CG2::advance_spins()
-{
-  int nlocal = atom->nlocal;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
-  double tdampx, tdampy, tdampz;
-  double rot_mat[9]; // exponential of matrix made of search direction
-  double s_new[3];
-
-  // loop on all spins on proc.
-
-  for (int i = 0; i < nlocal; i++) {
-    rodrigues_rotation(p_s + 3 * i, rot_mat);
-    
-    // rotate spins
-    
-    vm3(rot_mat, sp[i], s_new);
-    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute and return  max_i||mag. torque_i||_2
-------------------------------------------------------------------------- */
-
-double MinSpinOSO_CG2::max_torque()
-{
-  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
-  int nlocal = atom->nlocal;
-  double factor;
-  double hbar = force->hplanck/MY_2PI;
-
-  if (use_line_search) factor = 1.0;
-  else factor = hbar;
-
-  // finding max fm on this proc.
-
-  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    fmsq = 0.0;
-    for (int j = 0; j < 3; j++)
-      fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
-    fmaxsqone = MAX(fmaxsqone,fmsq);
-  }
-
-  // finding max fm on this replica
-
-  fmaxsqloc = fmaxsqone;
-  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
-
-  // finding max fm over all replicas, if necessary
-  // this communicator would be invalid for multiprocess replicas
-
-  fmaxsqall = fmaxsqloc;
-  if (update->multireplica == 1) {
-    fmaxsqall = fmaxsqloc;
-    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
-  }
-
-  return sqrt(fmaxsqall) * factor;
-}
-
-/* ----------------------------------------------------------------------
-  calculate 3x3 matrix exponential using Rodrigues' formula
-  (R. Murray, Z. Li, and S. Shankar Sastry,
-  A Mathematical Introduction to
-  Robotic Manipulation (1994), p. 28 and 30).
-  
-  upp_tr - vector x, y, z so that one calculate
-  U = exp(A) with A= [[0, x, y],
-                      [-x, 0, z],
-                      [-y, -z, 0]]
-------------------------------------------------------------------------- */
-
-void MinSpinOSO_CG2::rodrigues_rotation(const double *upp_tr, double *out)
-{
-  double theta,A,B,D,x,y,z;
-  double s1,s2,s3,a1,a2,a3;
-
-  if (fabs(upp_tr[0]) < 1.0e-40 &&
-      fabs(upp_tr[1]) < 1.0e-40 &&
-      fabs(upp_tr[2]) < 1.0e-40){
-
-    // if upp_tr is zero, return unity matrix
-    for(int k = 0; k < 3; k++){
-      for(int m = 0; m < 3; m++){
-    if (m == k) out[3 * k + m] = 1.0;
-    else out[3 * k + m] = 0.0;
-        }
-    }
-    return;
-  }
-
-  theta = sqrt(upp_tr[0] * upp_tr[0] +
-               upp_tr[1] * upp_tr[1] +
-               upp_tr[2] * upp_tr[2]);
-
-  A = cos(theta);
-  B = sin(theta);
-  D = 1 - A;
-  x = upp_tr[0]/theta;
-  y = upp_tr[1]/theta;
-  z = upp_tr[2]/theta;
-
-  // diagonal elements of U
-
-  out[0] = A + z * z * D;
-  out[4] = A + y * y * D;
-  out[8] = A + x * x * D;
-
-  // off diagonal of U
-
-  s1 = -y * z *D;
-  s2 = x * z * D;
-  s3 = -x * y * D;
-
-  a1 = x * B;
-  a2 = y * B;
-  a3 = z * B;
-
-  out[1] = s1 + a1;
-  out[3] = s1 - a1;
-  out[2] = s2 + a2;
-  out[6] = s2 - a2;
-  out[5] = s3 + a3;
-  out[7] = s3 - a3;
-
-}
-
-/* ----------------------------------------------------------------------
-  out = vector^T x m,
-  m -- 3x3 matrix , v -- 3-d vector
-------------------------------------------------------------------------- */
-
-void MinSpinOSO_CG2::vm3(const double *m, const double *v, double *out)
-{
-  for(int i = 0; i < 3; i++){
-    out[i] *= 0.0;
-    for(int j = 0; j < 3; j++)
-    out[i] += *(m + 3 * j + i) * v[j];
-  }
-}
-
-
-void MinSpinOSO_CG2::make_step(double c, double *energy_and_der)
-{
-  double p_scaled[3];
-  int nlocal = atom->nlocal;
-  double rot_mat[9]; // exponential of matrix made of search direction
-  double s_new[3];
-  double **sp = atom->sp;
-  double der_e_cur_tmp = 0.0;;
-
-  for (int i = 0; i < nlocal; i++) {
-
-    // scale the search direction
-
-    for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
-
-    // calculate rotation matrix
-
-    rodrigues_rotation(p_scaled, rot_mat);
-
-    // rotate spins
-
-    vm3(rot_mat, sp[i], s_new);
-    for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
-  }
-
-  ecurrent = energy_force(0);
-  calc_gradient();
-  neval++;
-  der_e_cur = 0.0;
-  for (int i = 0; i < 3 * nlocal; i++) {
-    der_e_cur += g_cur[i] * p_s[i];
-  }
-  MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
-  der_e_cur = der_e_cur_tmp;
-  if (update->multireplica == 1) {
-    MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
-  }
-
-  energy_and_der[0] = ecurrent;
-  energy_and_der[1] = der_e_cur;
-}
-
-/* ----------------------------------------------------------------------
-  Calculate step length which satisfies approximate Wolfe conditions
-  using the cubic interpolation
-------------------------------------------------------------------------- */
-
-int MinSpinOSO_CG2::calc_and_make_step(double a, double b, int index)
-{
-  double e_and_d[2] = {0.0,0.0};
-  double alpha,c1,c2,c3;
-  double **sp = atom->sp;
-  int nlocal = atom->nlocal;
-
-  make_step(b,e_and_d);
-  ecurrent = e_and_d[0];
-  der_e_cur = e_and_d[1];
-  index++;
-
-  if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 10){
-    MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
-    for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = b * p_s[i];
-    }
-    return 1;
-  }
-  else{
-    double r,f0,f1,df0,df1;
-    r = b - a;
-    f0 = eprevious;
-    f1 = ecurrent;
-    df0 = der_e_pr;
-    df1 = der_e_cur;
-
-    c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
-    c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
-    c3 = df0;
-
-    // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4
-    // has minimum at alpha below. We do not check boundaries.
-
-    alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
-    MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world);
-
-    if (alpha < 0.0) alpha = r/2.0;
-
-    for (int i = 0; i < nlocal; i++) {
-      for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
-    }
-    calc_and_make_step(0.0, alpha, index);
-   }
-
-  return 0;
-}
-
-/* ----------------------------------------------------------------------
-  Approximate Wolfe conditions:
-  William W. Hager and Hongchao Zhang
-  SIAM J. optim., 16(1), 170-192. (23 pages)
-------------------------------------------------------------------------- */
-
-int MinSpinOSO_CG2::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
-
-  double eps = 1.0e-6;
-  double delta = 0.1;
-  double sigma = 0.9;
-
-  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
-    return 1;
-  else
-    return 0;
-}
-
-/* ----------------------------------------------------------------------
-   evaluate max timestep
----------------------------------------------------------------------- */
-
-double MinSpinOSO_CG2::evaluate_dt()
-{
-  double dtmax;
-  double fmsq;
-  double fmaxsqone,fmaxsqloc,fmaxsqall;
-  int nlocal = atom->nlocal;
-  double **fm = atom->fm;
-
-  // finding max fm on this proc.
-
-  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
-    fmaxsqone = MAX(fmaxsqone,fmsq);
-  }
-
-  // finding max fm on this replica
-
-  fmaxsqloc = fmaxsqone;
-  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
-
-  // finding max fm over all replicas, if necessary
-  // this communicator would be invalid for multiprocess replicas
-
-  fmaxsqall = fmaxsqloc;
-  if (update->multireplica == 1) {
-    fmaxsqall = fmaxsqloc;
-    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
-  }
-
-  if (fmaxsqall == 0.0)
-    error->all(FLERR,"Incorrect fmaxsqall calculation");
-
-  // define max timestep by dividing by the
-  // inverse of max frequency by discrete_factor
-
-  dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
-
-  return dtmax;
-}
\ No newline at end of file
diff --git a/src/SPIN/min_spin_oso_cg2.h b/src/SPIN/min_spin_oso_cg2.h
deleted file mode 100644
index 83605f98ed..0000000000
--- a/src/SPIN/min_spin_oso_cg2.h
+++ /dev/null
@@ -1,72 +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 MINIMIZE_CLASS
-
-MinimizeStyle(spin/oso_cg2, MinSpinOSO_CG2)
-
-#else
-
-#ifndef LMP_MIN_SPIN_OSO_CG2_H
-#define LMP_MIN_SPIN_OSO_CG2_H
-
-#include "min.h"
-
-namespace LAMMPS_NS {
-
-class MinSpinOSO_CG2: public Min {
-  public:
-    MinSpinOSO_CG2(class LAMMPS *);
-    virtual ~MinSpinOSO_CG2();
-    void init();
-    void setup_style();
-    int modify_param(int, char **);
-    void reset_vectors();
-    int iterate(int);
-  private:
-    double dt;        // global timestep
-    double dts;       // spin timestep
-    int ireplica,nreplica; // for neb
-    double *spvec;		// variables for atomic dof, as 1d vector
-    double *fmvec;		// variables for atomic dof, as 1d vector
-    double *g_cur;  	// current gradient vector
-    double *g_old;  	// gradient vector at previous step
-    double *p_s;  		// search direction vector
-    double **sp_copy;   // copy of the spins
-    int local_iter;     // for neb
-    int nlocal_max;		// max value of nlocal (for size of lists)
-    double discrete_factor;	// factor for spin timestep evaluation
-
-    double evaluate_dt();
-    void advance_spins();
-    void calc_gradient();
-    void calc_search_direction();
-    double maximum_rotation(double *);
-    void vm3(const double *, const double *, double *);
-    void rodrigues_rotation(const double *, double *);
-    int calc_and_make_step(double, double, int);
-    int awc(double, double, double, double);
-    void make_step(double, double *);
-    double max_torque();
-    double der_e_cur;   // current derivative along search dir.
-    double der_e_pr;    // previous derivative along search dir.
-    int use_line_search; // use line search or not.
-    double maxepsrot;
-
-    bigint last_negative;
-};
-
-}
-
-#endif
-#endif

From 07f2f5e5266983d3fcec42c5e50ac19ce82903f4 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 22 Jul 2019 18:15:32 +0000
Subject: [PATCH 053/237] no line search for multireplica

---
 src/SPIN/min_spin_oso_cg.cpp    | 10 +++++++++-
 src/SPIN/min_spin_oso_lbfgs.cpp | 12 ++++++++++--
 2 files changed, 19 insertions(+), 3 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index c9f3a59f87..21927d0d31 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -73,7 +73,11 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) :
 
   nreplica = universe->nworlds;
   ireplica = universe->iworld;
-  use_line_search = 1;
+  if (nreplica > 1)
+    use_line_search = 0;  // no line search for NEB
+  else
+    use_line_search = 1;
+
   discrete_factor = 10.0;
 }
 
@@ -134,6 +138,10 @@ int MinSpinOSO_CG::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"line_search") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     use_line_search = force->numeric(FLERR,arg[1]);
+
+    if (nreplica > 1 && use_line_search)
+      error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together");
+
     return 2;
   }
   if (strcmp(arg[0],"discrete_factor") == 0) {
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index d7e7302e4f..eba62f296f 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -73,7 +73,11 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
 
   nreplica = universe->nworlds;
   ireplica = universe->iworld;
-  use_line_search = 1;
+  if (nreplica > 1)
+    use_line_search = 0;  // no line search for NEB
+  else
+    use_line_search = 1;
+
   maxepsrot = MY_2PI / (100.0);
 
 }
@@ -143,13 +147,17 @@ int MinSpinOSO_LBFGS::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"line_search") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     use_line_search = force->numeric(FLERR,arg[1]);
+
+    if (nreplica > 1 && use_line_search)
+      error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together");
+
     return 2;
   }
   if (strcmp(arg[0],"discrete_factor") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     double discrete_factor;
     discrete_factor = force->numeric(FLERR,arg[1]);
-    maxepsrot = MY_2PI / discrete_factor;
+    maxepsrot = MY_2PI / (10 * discrete_factor);
     return 2;
   }
   return 0;

From 89bfe4acf23eb09e6c9ab04302fb1faef89106de Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 22 Jul 2019 18:29:24 +0000
Subject: [PATCH 054/237] change convergence criteria in min_spin

---
 src/SPIN/min_spin.cpp | 42 +++++++++++++++++++++++++++++++++++++++++-
 src/SPIN/min_spin.h   |  1 +
 2 files changed, 42 insertions(+), 1 deletion(-)

diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index 2277281e80..9849ba9946 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -167,7 +167,7 @@ int MinSpin::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      fmdotfm = fmnorm_sqr();
+      fmdotfm = max_torque();
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
@@ -331,3 +331,43 @@ double MinSpin::fmnorm_sqr()
   return norm2_sqr;
 }
 
+/* ----------------------------------------------------------------------
+   compute and return  max_i||mag. torque_i||_2
+------------------------------------------------------------------------- */
+
+double MinSpin::max_torque()
+{
+  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double hbar = force->hplanck/MY_2PI;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1];
+    ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2];
+    tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0];
+    fmsq = tx * tx + ty * ty + tz * tz;
+    fmaxsqone = MAX(fmaxsqone,fmsq);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqloc = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // finding max fm over all replicas, if necessary
+  // this communicator would be invalid for multiprocess replicas
+
+  fmaxsqall = fmaxsqloc;
+  if (update->multireplica == 1) {
+    fmaxsqall = fmaxsqloc;
+    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
+  }
+
+  // multiply it by hbar so that units are in eV
+
+  return sqrt(fmaxsqall) * hbar;
+}
diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h
index fbc624a9cc..d6d49203d5 100644
--- a/src/SPIN/min_spin.h
+++ b/src/SPIN/min_spin.h
@@ -36,6 +36,7 @@ class MinSpin : public Min {
   double evaluate_dt();
   void advance_spins(double);
   double fmnorm_sqr();
+  double max_torque();
 
  private:
 

From a9a2c7a496b38e4f30f6aa8389e6f7a58e13267c Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 22 Jul 2019 18:31:14 +0000
Subject: [PATCH 055/237] no line search as default option for CG

---
 src/SPIN/min_spin_oso_cg.cpp | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 21927d0d31..843f1e48f1 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -73,10 +73,7 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) :
 
   nreplica = universe->nworlds;
   ireplica = universe->iworld;
-  if (nreplica > 1)
-    use_line_search = 0;  // no line search for NEB
-  else
-    use_line_search = 1;
+  use_line_search = 0;  // no line search as default option for CG
 
   discrete_factor = 10.0;
 }

From 1f4039048936835fb84a1e7a0f21d920b28a14ab Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Mon, 22 Jul 2019 13:48:02 -0700
Subject: [PATCH 056/237] recent change to gjf tally (not working)

---
 examples/gjf/out.argon        | 249 ----------------------------------
 examples/gjf/trajectory.0.dcd | Bin 439092 -> 0 bytes
 src/fix_langevin.cpp          |   7 +-
 3 files changed, 6 insertions(+), 250 deletions(-)
 delete mode 100644 examples/gjf/out.argon
 delete mode 100644 examples/gjf/trajectory.0.dcd

diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon
deleted file mode 100644
index 8dda569157..0000000000
--- a/examples/gjf/out.argon
+++ /dev/null
@@ -1,249 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Reading data file ...
-  orthogonal box = (0 0 0) to (32.146 32.146 32.146)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  864 atoms
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:   0          0          0         
-  special bond factors coul: 0          0          0         
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-Setting up the ensembles
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-Doing Molecular dynamics
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.94072
-  ghost atom cutoff = 6.94072
-  binsize = 3.47036, bins = 10 10 10
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.12
-Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes
-Time Temp PotEng TotEng Press Volume CPU 
-           0           10   -56.207655    -55.09214    33.340921    33218.561            0 
-          24    10.156356   -55.092888   -53.959932    339.40964    33218.561  0.082175482 
-          48    9.6121006    -55.07262   -54.000376    344.56765    33218.561   0.19529325 
-          72    9.8187467    -55.16687   -54.071574    318.85979    33218.561   0.29643488 
-          96    9.5421385   -55.151229   -54.086789     322.8842    33218.561   0.38801357 
-         120    10.295035    -55.12919   -53.980763    332.00171    33218.561   0.47607262 
-         144    10.331608    -55.09907   -53.946563    339.28896    33218.561   0.57389224 
-         168    10.154698   -55.058246   -53.925475    349.03253    33218.561   0.65481471 
-         192     9.858198   -55.127583   -54.027886    330.09298    33218.561   0.74437734 
-         216    9.6658918    -55.10812   -54.029875    334.28383    33218.561    0.8278495 
-         240    9.6801591   -55.102386    -54.02255    336.27242    33218.561   0.91167379 
-         264    10.685658   -55.046238   -53.854237     355.0448    33218.561    1.0023789 
-         288    10.387727    -55.08427   -53.925504    343.87247    33218.561    1.0960371 
-         312    10.231132   -55.120428    -53.97913    333.22463    33218.561    1.2382998 
-         336     10.20896   -55.075142   -53.936317    344.88438    33218.561    1.3420489 
-         360    9.7876538   -55.165008    -54.07318    319.14962    33218.561      1.42782 
-         384    9.9872551    -55.13881   -54.024717    327.82471    33218.561    1.5417666 
-         408    9.5362734   -55.063733   -53.999947    346.50545    33218.561    1.6328366 
-         432    10.262638   -55.126608   -53.981796    332.16342    33218.561    1.7242996 
-         456    9.9228239   -55.122119   -54.015214    332.26261    33218.561    1.8124888 
-         480    9.7026324    -55.17057   -54.088227    317.84818    33218.561     1.900233 
-         504    10.028762   -55.082465   -53.963741    343.04257    33218.561     1.989605 
-         528    9.8227851   -55.121222   -54.025476    332.42857    33218.561    2.0708802 
-         552    10.208672   -55.100242   -53.961449    338.68109    33218.561    2.1527217 
-         576    10.180849   -55.124065   -53.988376    331.29516    33218.561     2.238126 
-         600    9.6467252   -55.119533   -54.043427    332.43109    33218.561     2.323443 
-         624    10.041885   -55.173802   -54.053614    318.48579    33218.561    2.4046151 
-         648    10.151597   -55.111725   -53.979299    334.66227    33218.561    2.4902161 
-         672    9.7719111   -55.060111   -53.970039    348.55249    33218.561    2.5800372 
-         696    10.476688   -55.088109   -53.919419    342.94922    33218.561    2.6731395 
-         720    10.517805   -55.113604   -53.940327    335.47342    33218.561     2.760651 
-         744    10.006466   -55.045085   -53.928848    353.53813    33218.561    2.8537894 
-         768    10.201492   -55.081598   -53.943606     343.3206    33218.561    2.9404115 
-         792    10.117738   -55.077806   -53.949157    345.31093    33218.561     3.030765 
-         816    10.362288    -55.11635   -53.960421     333.9045    33218.561    3.1177356 
-         840    10.204164   -55.097619   -53.959329    338.82717    33218.561    3.2091886 
-         864    10.147722   -55.101372   -53.969378    338.19682    33218.561    3.3003742 
-         888    9.9265037   -55.111394   -54.004077    334.08116    33218.561     3.395341 
-         912    10.206403   -55.132181   -53.993642    328.89904    33218.561    3.4882881 
-         936     10.28639   -55.093317   -53.945855    340.61244    33218.561    3.5764735 
-         960    9.8028822   -55.078802   -53.985276     343.5904    33218.561    3.7056267 
-         984    10.492755   -55.121321   -53.950839    334.62697    33218.561    3.8055611 
-        1008    10.621569   -55.088588   -53.903736    343.33166    33218.561    3.9144807 
-        1032    10.006729   -55.113459   -53.997193    334.43025    33218.561    4.0189888 
-        1056    10.099853   -55.068035   -53.941381    347.42158    33218.561    4.1391664 
-        1080    10.254232   -55.066685    -53.92281    347.15777    33218.561    4.2443953 
-        1104    9.9495142    -55.13686   -54.026977    327.63107    33218.561    4.3368342 
-        1128    10.377108    -55.08846   -53.930878    344.13083    33218.561    4.4287748 
-        1152    10.036981   -55.114643   -53.995003    334.88053    33218.561     4.526868 
-        1176    10.144779   -55.097125   -53.965459      339.698    33218.561    4.6614049 
-        1200    10.075844    -55.14695   -54.022974    326.05911    33218.561     4.799835 
-        1224    10.183695   -55.121716    -53.98571    332.75772    33218.561    4.8908897 
-        1248    10.581369   -55.027954   -53.847587    359.06251    33218.561    4.9839788 
-        1272    10.158269   -55.105173   -53.972003    337.52964    33218.561    5.0918646 
-        1296    9.8776072   -55.064085   -53.962223    347.15648    33218.561    5.2291209 
-        1320     10.38161   -55.118366   -53.960282    335.17767    33218.561    5.3570446 
-        1344    9.9528146   -55.141937   -54.031685    326.27117    33218.561    5.4584705 
-        1368    9.8024326   -55.117808   -54.024332    332.99835    33218.561    5.5557818 
-        1392     10.35447   -55.110235   -53.955179    336.80412    33218.561    5.6467392 
-        1416    10.199061   -55.105641    -53.96792    337.36785    33218.561    5.7476527 
-        1440    9.6868779   -55.087316    -54.00673     340.9166    33218.561    5.8432207 
-        1464    10.093238   -55.049436    -53.92352    352.27563    33218.561    5.9471521 
-        1488    9.7578808   -55.123935   -54.035429    329.93926    33218.561    6.0495014 
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diff --git a/examples/gjf/trajectory.0.dcd b/examples/gjf/trajectory.0.dcd
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zGx=n!l;~|PxXE!TEmnsNa+JSaYfBGysf7IMib8UW4?B=6pH83b*iJI`LaF#H8;6rK
zLNSz_=E)j719)~qru*Ar@2d@H=a`7ef%NE2GU4FESb0=rjn-#;;Ow4={+`Th&LU5@
zHd5{_vO%99AFd@5(6b#KJ>>rU_eDuI`KBw|0}&dZh;a$oP`oi>L&OPb{mmY$-;m2=
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zUbLjA*kPQjAN#`-Vc8)Y!Do#~nHVW<R?O9{?+Y7!0-g?{H;}x~+o{pwx55U?YWreo
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z9C@xWEy*R#GGcgmtUQjl#l|{*So1Ie`+AcznruXmFDGT_7v^8jA=h&-0aq?$VIV)x
zP48oJ|FjK8P4ht+xzSNKbKpTfD`z|NyZ4bdyvbbMA@pYYXW`Hh6FR%c$mh@2^c4DI
zbO?J4BeM|9>pbvYv@F=h`+Lt1e|od#{UjTg_Lx|kkCA(scDQ?B12RGq@xYC|LVFYL
zS;a^n7hCk1v;ptVCh(jm3tPL<R~T_jyw-NcSsUhwcV>N_-pTqQ%)kCCM#9Riah>M?
zD|{2sdVLl;yfWhBwP@)|o^<<sKO8AYMD);XEQ>Ybw8KeRLbunWRGvFnC!*$tEGRyZ
zd&-KHLvNWAO>U&eUkUiUnf&QE6VmEOi4F6VBZiVMo1K7vR%bEm*8~r8ZSKtJzOdE@
zwO1#gY%;x&{BzGFMN0v>zp_()XwokcK7RC1)ns3=f&5^o4bM(|@R*!b5qY#b+nB#R
zGD=E%vX^ra^K*-t4a&dQkLyNQ^d+Zx$QC;m`XN3#f%~K!JRV@g_c~FM;bI5x&i+`$
z>lwI+Tw9J2-c#eGjDPOC{0(@0Gy#EmS?m#IZuR;Y+4jN)2J&AIxqmv?HwTJcMs$)`
z8A@*SSdkBVM-otDeGX=?Gor)2C>fSwgJXkykvKIG?!J7^la1KZ>$ps!7xLaLKinM2
z=Qfet-$WC(I7N!jB0Dth=8qC`m&xS&tfI+#21LrY-)%6kg+D(1O5dn18|$B$aEhML
zPxL}Q*hSysjRagP&qCwlCcKywCGY9WdvMAZ6IJAJBgujCd2<>RCy&nAqEYY$JpUts
zPM0iP{l$c3+DNIk+ZKDmeKF0FT%<A^%G&e;);K8}I1W4^_gD8*0!nseV_q<G>dVMW
zlB1lH>WkD93Cxt`bIa$g7yIqPnRo2;m3hs)?{n^v=lyQN(LbZ*G(Cgvdwkj3oQOT-
z?0&R0K|4KG_8M%+j_~^LOhCJJ<Q$8Q=$n5+-c8{9lIe#p-U(PffceFrjhI;+CDZtR
z)obm8{K@pg-poe)6eDhss|}-9ao;?0po<c*jGyQ1Srb-HiIw~GHrAkza@HG;hoSVb
zmKtF;K1Om2ZLsM$xztCA@Gm7#{fk0<VO6Yb?!mmY*}M*$$?F*&BEr{%oNv)`VXY0q
zjPzjkN`zUjER-)b;@!lf@=rMPl)e0Lbz=gu{jzY!+Jw<rQSyxZ@*)*^y-)FIKu+9d
zwF!SkoD@&`C5MLkVlKy@{iZA|E#o*-Jz9!kOW%b*EO`B!{gI8@ykEtR@zV7lTb$JS
z<A^z*|CP*@z0LRT#YvfxV26SlzGxntfMtBncUKtE;>~esvegDX&-uX1kbwLHe6I4C
zul+butnS(%uFxMotrF3b?{9;P^j#X`Wbj+wuUKE`cpYk!v!2nCwZ;e0;>PjZa{LAq
z%}>Pkt64bw$%wS%XsK&qi~5QFP~Ru#+lKk<i;S2&ElTc?_naEQJnQsC9PrD=@Y);?
votU>S_UN_Hhpy~+j!juGe{94vn^^hT(iUc~{or#V5g)r}<MI3d%`^TlqUvLC

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 840861ef91..7d5c382488 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -672,11 +672,16 @@ void FixLangevin::post_force_untemplated
       f[i][2] += fdrag[2] + fran[2];
 
       if (Tp_TALLY) {
-        if (Tp_GJF){
+        if (Tp_GJF && update->ntimestep != update->beginstep){
           fdrag[0] = gamma1*gjffac*v[i][0];
           fdrag[1] = gamma1*gjffac*v[i][1];
           fdrag[2] = gamma1*gjffac*v[i][2];
         }
+        else if (Tp_GJF && update->ntimestep == update->beginstep){
+          fdrag[0] = 0.0;
+          fdrag[1] = 0.0;
+          fdrag[2] = 0.0;
+        }
         flangevin[i][0] = fdrag[0] + fran[0];
         flangevin[i][1] = fdrag[1] + fran[1];
         flangevin[i][2] = fdrag[2] + fran[2];

From f0679cff6d87b0133f05833309af9c5d44468a0f Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 23 Jul 2019 09:27:15 -0600
Subject: [PATCH 057/237] Commit JT 072319 - added 2 oso examples in
 examples/SPIN/spinmin - added doc for oso_cg and oso_lbfgs

---
 doc/src/lammps.book                        |  1 +
 doc/src/min_modify.txt                     | 22 +++++++--
 doc/src/min_spin.txt                       | 36 +++++++++++++--
 doc/src/min_style.txt                      | 19 +++++++-
 doc/src/minimize.txt                       |  3 +-
 doc/src/neb_spin.txt                       |  6 ++-
 doc/src/pair_spin_dipole.txt               |  5 +-
 examples/SPIN/spinmin/in.spinmin_cg.bfo    | 54 ++++++++++++++++++++++
 examples/SPIN/spinmin/in.spinmin_lbfgs.bfo | 54 ++++++++++++++++++++++
 src/SPIN/min_spin.cpp                      |  4 +-
 src/SPIN/min_spin_oso_cg.cpp               | 12 ++---
 src/SPIN/min_spin_oso_lbfgs.cpp            | 16 +++----
 12 files changed, 200 insertions(+), 32 deletions(-)
 create mode 100644 examples/SPIN/spinmin/in.spinmin_cg.bfo
 create mode 100644 examples/SPIN/spinmin/in.spinmin_lbfgs.bfo

diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 2738c9b051..8abe9cffa1 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -647,6 +647,7 @@ pair_sph_lj.html
 pair_sph_rhosum.html
 pair_sph_taitwater.html
 pair_sph_taitwater_morris.html
+pair_spin_dipole.html
 pair_spin_dmi.html
 pair_spin_exchange.html
 pair_spin_magelec.html
diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index d342e8bf01..da7b593d16 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -13,11 +13,11 @@ min_modify command :h3
 min_modify keyword values ... :pre
 
 one or more keyword/value pairs may be listed :ulb,l
-keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor}
+keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} or {spin_cubic} or {spin_none}
   {dmax} value = max
     max = maximum distance for line search to move (distance units)
-  {line} value = {backtrack} or {quadratic} or {forcezero}
-    backtrack,quadratic,forcezero = style of linesearch to use 
+  {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none}
+    backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use 
   {alpha_damp} value = damping
     damping = fictitious Gilbert damping for spin minimization (adim)
   {discrete_factor} value = factor
@@ -80,7 +80,21 @@ See "min_spin"_min_spin.html for more information about those
 quantities. 
 Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0.
 
-[Restrictions:] none
+The choice of a line search algorithm for the {spin_oso_cg} and
+{spin_oso_lbfgs} can be specified via the {line} keyword.
+The {spin_cubic} and  {spin_none} only make sense when those two
+when one of those two minimization styles is declared.
+
+The {spin_cubic} keyword activates the line search procedure when 
+the {spin_oso_cg} algorithm is used.
+
+The {spin_none} keyword deactivates the line search procedure when 
+the {spin_oso_lbfgs} algorithm is used.
+
+[Restrictions:] The line search procedure of styles
+{spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic
+NEB calculations. See "neb/spin"_neb_spin.html for more
+explanation.
 
 [Related commands:]
 
diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt
index 890e324aca..6883a4197c 100644
--- a/doc/src/min_spin.txt
+++ b/doc/src/min_spin.txt
@@ -6,14 +6,19 @@
 :line
 
 min_style spin command :h3
+min_style spin_oso_cg command :h3
+min_style spin_oso_lbfgs command :h3
 
 [Syntax:]
 
-min_style spin :pre
+min_style spin 
+min_style spin_oso_cg 
+min_style spin_oso_lbfgs :pre
 
 [Examples:]
 
-min_style 	spin :pre 
+min_style 	spin_oso_lbfgs 
+min_modify      discrete_factor 10.0 line_search 0 :pre 
 
 [Description:]
 
@@ -46,9 +51,29 @@ definition of this timestep.
 {discrete_factor} can be defined with the "min_modify"_min_modify.html
 command.
 
-NOTE: The {spin} style replaces the force tolerance by a torque
+Style {spin_oso_cg} defines an orthogonal spin optimization
+(OSO) combined to a conjugate gradient (CG) algorithm. 
+The "min_modify"_min_modify.html command can be used to
+couple the {spin_oso_cg} to a line search procedure, and to modify the 
+discretization factor {discrete_factor}. 
+
+Style {spin_oso_lbfgs} defines an orthogonal spin optimization
+(OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno 
+(LBFGS) algorithm. 
+By default, style {spin_oso_lbfgs} uses a line search procedure.
+The "min_modify"_min_modify.html command can be used to
+deactivate the line search procedure. 
+
+For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, 
+see their implementation reported in "(Ivanov)"_#Ivanov1.
+
+NOTE: All the {spin} styles replace the force tolerance by a torque
 tolerance. See "minimize"_minimize.html for more explanation. 
 
+NOTE: The {spin_oso_cg} and {spin_oso_lbfgs} styles can be used
+for magnetic NEB calculations only if the line search procedure
+is deactivated. See "neb/spin"_neb_spin.html for more explanation. 
+
 [Restrictions:] 
 
 This minimization procedure is only applied to spin degrees of
@@ -63,3 +88,8 @@ freedom for a frozen lattice configuration.
 
 The option defaults are {alpha_damp} = 1.0 and {discrete_factor} =
 10.0.
+
+:line
+
+:link(Ivanov1)
+[(Ivanov)] Ivanov, Uzdin, Jonsson. arXiv preprint arXiv:1904.02669, (2019).
diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt
index c46c1492b4..081ec17889 100644
--- a/doc/src/min_style.txt
+++ b/doc/src/min_style.txt
@@ -11,7 +11,8 @@ min_style command :h3
 
 min_style style :pre
 
-style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul
+style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin}
+or {spin_oso_cg} or {spin_oso_lbfgs} :ul
 
 [Examples:]
 
@@ -64,11 +65,25 @@ a minimization.
 
 Style {spin} is a damped spin dynamics with an adaptive 
 timestep.
-See the "min/spin"_min_spin.html doc page for more information.
+
+Style {spin_oso_cg} uses an orthogonal spin optimization (OSO)
+combined to a conjugate gradient (CG) approach to minimize spin
+configurations. 
+
+Style {spin_oso_lbfgs} uses an orthogonal spin optimization (OSO)
+combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno
+(LBFGS) approach to minimize spin configurations. 
+
+See the "min/spin"_min_spin.html doc page for more information
+about the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles.
 
 Either the {quickmin} and {fire} styles are useful in the context of
 nudged elastic band (NEB) calculations via the "neb"_neb.html command.
 
+Either the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles are useful 
+in the context of magnetic geodesic nudged elastic band (GNEB) calculations 
+via the "neb/spin"_neb_spin.html command.
+
 NOTE: The damped dynamic minimizers use whatever timestep you have
 defined via the "timestep"_timestep.html command.  Often they will
 converge more quickly if you use a timestep about 10x larger than you
diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt
index ecf1ad0fcf..1dc28acdef 100644
--- a/doc/src/minimize.txt
+++ b/doc/src/minimize.txt
@@ -103,7 +103,8 @@ the line search fails because the step distance backtracks to 0.0
 the number of outer iterations or timesteps exceeds {maxiter}
 the number of total force evaluations exceeds {maxeval} :ul
 
-NOTE: the "minimization style"_min_style.html {spin} replaces
+NOTE: the "minimization style"_min_style.html {spin},
+{spin_oso_cg}, and {spin_oso_lbfgs} replace
 the force tolerance {ftol} by a torque tolerance.
 The minimization procedure stops if the 2-norm (length) of the 
 global torque vector (defined as the cross product between the 
diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt
index 7dbd924cd2..46478b1219 100644
--- a/doc/src/neb_spin.txt
+++ b/doc/src/neb_spin.txt
@@ -172,7 +172,8 @@ command is issued.
 A NEB calculation proceeds in two stages, each of which is a
 minimization procedure, performed via damped dynamics.  To enable
 this, you must first define a damped spin dynamics
-"min_style"_min_style.html, using the {spin} style (see
+"min_style"_min_style.html, using either the {spin},
+{spin_oso_cg}, or {spin_oso_lbfgs} style (see
 "min_spin"_min_spin.html for more information).  
 The other styles cannot be used, since they relax the lattice
 degrees of freedom instead of the spins.
@@ -358,6 +359,9 @@ This command can only be used if LAMMPS was built with the SPIN
 package.  See the "Build package"_Build_package.html doc
 page for more info.
 
+The line search procedures of the {spin_oso_cg} and {spin_oso_lbfgs} 
+minimization styles cannot be used in a GNEB calculation. 
+
 :line
 
 [Related commands:]
diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt
index 0d6471e07f..735c71139a 100644
--- a/doc/src/pair_spin_dipole.txt
+++ b/doc/src/pair_spin_dipole.txt
@@ -25,9 +25,8 @@ pair_coeff * * 10.0
 pair_coeff 2 3 8.0 :pre
 
 pair_style spin/dipole/long 9.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5
-pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
+pair_coeff * * 10.0
+pair_coeff 2 3 6.0 :pre
 
 [Description:]
 
diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo
new file mode 100644
index 0000000000..cd6ec485ad
--- /dev/null
+++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo
@@ -0,0 +1,54 @@
+# bfo in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	sc 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 1.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+# pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          50
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin/oso_cg
+min_modify 	discrete_factor 10.0 line_search 0
+minimize        1.0e-10 1.0e-10 10000 1000
diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
new file mode 100644
index 0000000000..5db44522e1
--- /dev/null
+++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
@@ -0,0 +1,54 @@
+# bfo in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	sc 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 1.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+#pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          50
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin/oso_lbfgs
+min_modify 	discrete_factor 10.0 line_search 1
+minimize        1.0e-15 1.0e-10 10000 1000
diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index 9849ba9946..f56c9f0d96 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -80,12 +80,12 @@ void MinSpin::setup_style()
 int MinSpin::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"alpha_damp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) error->all(FLERR,"Illegal min_modify command");
     alpha_damp = force->numeric(FLERR,arg[1]);
     return 2;
   }
   if (strcmp(arg[0],"discrete_factor") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) error->all(FLERR,"Illegal min_modify command");
     discrete_factor = force->numeric(FLERR,arg[1]);
     return 2;
   }
diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 843f1e48f1..e43c51e3af 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -133,12 +133,10 @@ void MinSpinOSO_CG::setup_style()
 int MinSpinOSO_CG::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"line_search") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) error->all(FLERR,"Illegal min_modify command");
     use_line_search = force->numeric(FLERR,arg[1]);
-
     if (nreplica > 1 && use_line_search)
       error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together");
-
     return 2;
   }
   if (strcmp(arg[0],"discrete_factor") == 0) {
@@ -250,9 +248,9 @@ int MinSpinOSO_CG::iterate(int maxiter)
       neval++;
     }
 
-    //// energy tolerance criterion
-    //// only check after DELAYSTEP elapsed since velocties reset to 0
-    //// sync across replicas if running multi-replica minimization
+    // energy tolerance criterion
+    // only check after DELAYSTEP elapsed since velocties reset to 0
+    // sync across replicas if running multi-replica minimization
   
     if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
       if (update->multireplica == 0) {
@@ -680,4 +678,4 @@ double MinSpinOSO_CG::evaluate_dt()
   dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
 
   return dtmax;
-}
\ No newline at end of file
+}
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index eba62f296f..0bd128367f 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -145,16 +145,14 @@ int MinSpinOSO_LBFGS::modify_param(int narg, char **arg)
 {
 
   if (strcmp(arg[0],"line_search") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) error->all(FLERR,"Illegal min_modify command");
     use_line_search = force->numeric(FLERR,arg[1]);
-
     if (nreplica > 1 && use_line_search)
-      error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together");
-
+      error->all(FLERR,"Illegal min_modify command, cannot use NEB and line search together");
     return 2;
   }
   if (strcmp(arg[0],"discrete_factor") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) error->all(FLERR,"Illegal min_modify command");
     double discrete_factor;
     discrete_factor = force->numeric(FLERR,arg[1]);
     maxepsrot = MY_2PI / (10 * discrete_factor);
@@ -266,9 +264,9 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
       neval++;
     }
 
-    //// energy tolerance criterion
-    //// only check after DELAYSTEP elapsed since velocties reset to 0
-    //// sync across replicas if running multi-replica minimization
+    // energy tolerance criterion
+    // only check after DELAYSTEP elapsed since velocties reset to 0
+    // sync across replicas if running multi-replica minimization
   
     if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
       if (update->multireplica == 0) {
@@ -802,4 +800,4 @@ double MinSpinOSO_LBFGS::maximum_rotation(double *p)
   else alpha = 1.0;
 
   return alpha;
-}
\ No newline at end of file
+}

From f1c3b9d0bf3fd4f27711e81eb11dbb70d79da5fb Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 23 Jul 2019 11:24:52 -0600
Subject: [PATCH 058/237] Commit2 JT 072319 - corrected some mistakes in doc
 files - modified oso examples to match new line options

---
 doc/src/min_modify.txt                     | 10 +++++-----
 doc/src/min_spin.txt                       |  5 +++--
 doc/src/neb_spin.txt                       |  4 ++--
 examples/SPIN/spinmin/in.spinmin_cg.bfo    |  2 +-
 examples/SPIN/spinmin/in.spinmin_lbfgs.bfo |  2 +-
 src/SPIN/neb_spin.cpp                      |  2 +-
 6 files changed, 13 insertions(+), 12 deletions(-)

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index da7b593d16..c59e2b474b 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -13,7 +13,7 @@ min_modify command :h3
 min_modify keyword values ... :pre
 
 one or more keyword/value pairs may be listed :ulb,l
-keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} or {spin_cubic} or {spin_none}
+keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor}
   {dmax} value = max
     max = maximum distance for line search to move (distance units)
   {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none}
@@ -81,9 +81,9 @@ quantities.
 Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0.
 
 The choice of a line search algorithm for the {spin_oso_cg} and
-{spin_oso_lbfgs} can be specified via the {line} keyword.
-The {spin_cubic} and  {spin_none} only make sense when those two
-when one of those two minimization styles is declared.
+{spin_oso_lbfgs} styles can be specified via the {line} keyword.
+The {spin_cubic} and  {spin_none} only make sense when one of those 
+two minimization styles is declared.
 
 The {spin_cubic} keyword activates the line search procedure when 
 the {spin_oso_cg} algorithm is used.
@@ -93,7 +93,7 @@ the {spin_oso_lbfgs} algorithm is used.
 
 [Restrictions:] The line search procedure of styles
 {spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic
-NEB calculations. See "neb/spin"_neb_spin.html for more
+GNEB calculations. See "neb/spin"_neb_spin.html for more
 explanation.
 
 [Related commands:]
diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt
index 6883a4197c..2a85427c56 100644
--- a/doc/src/min_spin.txt
+++ b/doc/src/min_spin.txt
@@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre
 [Examples:]
 
 min_style 	spin_oso_lbfgs 
-min_modify      discrete_factor 10.0 line_search 0 :pre 
+min_modify      discrete_factor 10.0 line spin_none :pre 
 
 [Description:]
 
@@ -62,7 +62,8 @@ Style {spin_oso_lbfgs} defines an orthogonal spin optimization
 (LBFGS) algorithm. 
 By default, style {spin_oso_lbfgs} uses a line search procedure.
 The "min_modify"_min_modify.html command can be used to
-deactivate the line search procedure. 
+deactivate the line search procedure, and to modify the
+discretization factor {discrete_factor}. 
 
 For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, 
 see their implementation reported in "(Ivanov)"_#Ivanov1.
diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt
index 46478b1219..27e835276e 100644
--- a/doc/src/neb_spin.txt
+++ b/doc/src/neb_spin.txt
@@ -60,8 +60,8 @@ processors per replica.  See the "Howto replica"_Howto_replica.html
 doc page for further discussion.
 
 NOTE: As explained below, a GNEB calculation performs a damped dynamics
-minimization across all the replicas.  The "spin"_min_spin.html
-style minimizer has to be defined in your input script. 
+minimization across all the replicas. One of the "spin"_min_spin.html
+style minimizers has to be defined in your input script. 
 
 When a GNEB calculation is performed, it is assumed that each replica
 is running the same system, though LAMMPS does not check for this.
diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo
index cd6ec485ad..901b04e5fd 100644
--- a/examples/SPIN/spinmin/in.spinmin_cg.bfo
+++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo
@@ -50,5 +50,5 @@ compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
 min_style	spin/oso_cg
-min_modify 	discrete_factor 10.0 line_search 0
+min_modify 	discrete_factor 10.0 line spin_cubic
 minimize        1.0e-10 1.0e-10 10000 1000
diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
index 5db44522e1..4edd1a053e 100644
--- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
+++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
@@ -50,5 +50,5 @@ compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
 min_style	spin/oso_lbfgs
-min_modify 	discrete_factor 10.0 line_search 1
+min_modify 	discrete_factor 10.0 line spin_none
 minimize        1.0e-15 1.0e-10 10000 1000
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 12d1d2a956..4fa1f4467b 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -650,7 +650,7 @@ int NEBSpin::initial_rotation(double *spi, double *sploc, double fraction)
   kcrossy = kz*spix - kx*spiz;
   kcrossz = kx*spiy - ky*spix;
 
-  kdots = kx*spix + ky*spiz + kz*spiz;
+  kdots = kx*spix + ky*spiy + kz*spiz;
 
   omega = acos(sidotsf);
   omega *= fraction;

From 15d791d0e3ff82b05fd5012daea2e6a9e41643a4 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Tue, 23 Jul 2019 18:41:31 -0700
Subject: [PATCH 059/237] debugging gjf tally

---
 src/fix_langevin.cpp | 26 +++++++++++++-------------
 1 file changed, 13 insertions(+), 13 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 7d5c382488..82366be4dd 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -673,9 +673,12 @@ void FixLangevin::post_force_untemplated
 
       if (Tp_TALLY) {
         if (Tp_GJF && update->ntimestep != update->beginstep){
-          fdrag[0] = gamma1*gjffac*v[i][0];
-          fdrag[1] = gamma1*gjffac*v[i][1];
-          fdrag[2] = gamma1*gjffac*v[i][2];
+          fdrag[0] = gamma1*gjffac*gjffac*v[i][0];
+          fdrag[1] = gamma1*gjffac*gjffac*v[i][1];
+          fdrag[2] = gamma1*gjffac*gjffac*v[i][2];
+          fran[0] *= gjffac;
+          fran[1] *= gjffac;
+          fran[2] *= gjffac;
         }
         else if (Tp_GJF && update->ntimestep == update->beginstep){
           fdrag[0] = 0.0;
@@ -902,14 +905,8 @@ void FixLangevin::end_of_step()
           v[i][2] = lv[i][2];
         }
       }
-      if (tallyflag && hsflag){
-          energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] +
-                                    flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]);
-      }
-      else if (tallyflag){
-        energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
-                          flangevin[i][2] * v[i][2];
-      }
+      energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
+                        flangevin[i][2] * v[i][2];
     }
   if (tallyflag) {
     energy += energy_onestep * update->dt;
@@ -985,8 +982,11 @@ double FixLangevin::compute_scalar()
   }
 
   // convert midstep energy back to previous fullstep energy
-
-  double energy_me = energy - 0.5*energy_onestep*update->dt;
+  double energy_me;
+  if (gjfflag)
+    energy_me = energy - energy_onestep*update->dt;
+  else
+    energy_me = energy - 0.5*energy_onestep*update->dt;
 
   double energy_all;
   MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);

From 25653e67f8a041890f1ff6ff933a0fe2f84250b6 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Wed, 24 Jul 2019 16:05:25 -0700
Subject: [PATCH 060/237] Tally works and example readmes addes

---
 examples/gjf/README.md               | 13 +++++++++++++
 examples/python/gjf_python/README.md | 18 ++++++++++++++++++
 src/fix_langevin.cpp                 |  5 -----
 3 files changed, 31 insertions(+), 5 deletions(-)
 create mode 100644 examples/gjf/README.md
 create mode 100644 examples/python/gjf_python/README.md

diff --git a/examples/gjf/README.md b/examples/gjf/README.md
new file mode 100644
index 0000000000..e285ab8510
--- /dev/null
+++ b/examples/gjf/README.md
@@ -0,0 +1,13 @@
+# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON
+
+## GJF-2GJ THERMOSTAT
+
+This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat.
+
+Example:
+```
+NP=4 #number of processors
+mpirun -np $NP lmp_mpi -in.argon -out.argon
+```
+
+## Required LAMMPS packages: MOLECULE package
diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md
new file mode 100644
index 0000000000..707289f02d
--- /dev/null
+++ b/examples/python/gjf_python/README.md
@@ -0,0 +1,18 @@
+# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON
+
+## GJF-2GJ THERMOSTAT
+
+This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat.
+The script will vary the timestep and write thermodynamic output to screen.
+This script has True/False options to change how you would like to dump/write your output.
+
+Example:
+```
+NP=4 #number of processors
+mpirun -np $NP python gjf.py
+```
+
+## Required LAMMPS packages: MOLECULE package
+## LAMMPS COMPILE MODE: SHLIB
+## LAMMPS OPTIONAL INSTALL: make install-python
+## Required Python packages: mpi4py 
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 82366be4dd..4fcf7c6a1d 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -174,11 +174,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   // no need to set peratom_flag, b/c data is for internal use only
 
   if (gjfflag) {
-    //int mem = 6*atom->nmax*sizeof(double);
-    //if (hsflag) mem += 3*atom->nmax*sizeof(double);
-//
-    //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
-    //comm->maxexchange_fix += MAX(1000, mem);
 
     nvalues = 3;
     grow_arrays(atom->nmax);

From f9ed12be4f0ff547661a6dffe420b67c76655379 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 24 Jul 2019 23:21:07 +0000
Subject: [PATCH 061/237] modify line for spin_cubic, spin_none. edit docs a
 bit.

---
 doc/src/min_modify.txt                     | 12 ++--
 doc/src/min_spin.txt                       | 17 ++++--
 doc/src/minimize.txt                       |  8 +--
 doc/src/neb_spin.txt                       |  6 +-
 examples/SPIN/spinmin/in.spinmin_cg.bfo    |  8 +--
 examples/SPIN/spinmin/in.spinmin_lbfgs.bfo |  6 +-
 src/MAKE/Makefile.serial                   |  2 +-
 src/SPIN/min_spin_oso_cg.cpp               | 64 +++++++++++-----------
 src/SPIN/min_spin_oso_cg.h                 |  4 +-
 src/SPIN/min_spin_oso_lbfgs.cpp            | 48 +++++++---------
 src/SPIN/min_spin_oso_lbfgs.h              |  2 +-
 11 files changed, 89 insertions(+), 88 deletions(-)

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index c59e2b474b..9c4d7c8fcb 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -84,12 +84,12 @@ The choice of a line search algorithm for the {spin_oso_cg} and
 {spin_oso_lbfgs} styles can be specified via the {line} keyword.
 The {spin_cubic} and  {spin_none} only make sense when one of those 
 two minimization styles is declared.
-
-The {spin_cubic} keyword activates the line search procedure when 
-the {spin_oso_cg} algorithm is used.
-
-The {spin_none} keyword deactivates the line search procedure when 
-the {spin_oso_lbfgs} algorithm is used.
+The {spin_cubic} performs the line search based on a cubic interpolation
+of the energy along the search direction. The {spin_none} keyword
+deactivates the line search procedure.
+The {spin_none} is a default value for {line} keyword apart from the case when
+single-replica calculations are performed with {spin_oso_lbfgs} that
+uses {spin_cubic} line search.
 
 [Restrictions:] The line search procedure of styles
 {spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic
diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt
index 2a85427c56..77dc008b3e 100644
--- a/doc/src/min_spin.txt
+++ b/doc/src/min_spin.txt
@@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre
 [Examples:]
 
 min_style 	spin_oso_lbfgs 
-min_modify      discrete_factor 10.0 line spin_none :pre 
+min_modify      line spin_none discrete_factor 10.0 :pre
 
 [Description:]
 
@@ -55,12 +55,21 @@ Style {spin_oso_cg} defines an orthogonal spin optimization
 (OSO) combined to a conjugate gradient (CG) algorithm. 
 The "min_modify"_min_modify.html command can be used to
 couple the {spin_oso_cg} to a line search procedure, and to modify the 
-discretization factor {discrete_factor}. 
+discretization factor {discrete_factor}.
+By defualt, the style {spin_oso_cg} does not employ line search procedure and
+and uses the adaptive time-step technique in the same way as style {spin}.
 
 Style {spin_oso_lbfgs} defines an orthogonal spin optimization
 (OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno 
-(LBFGS) algorithm. 
-By default, style {spin_oso_lbfgs} uses a line search procedure.
+(L-BFGS) algorithm.
+By default, style {spin_oso_lbfgs} uses a line search procedure
+based on cubic interpolation for
+a single-replica calculation, and it does not use line search procedure
+for a multireplica calculation (such as in case of GNEB calculation).
+If the line search procedure is not used then the discrete factor defines
+the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}.
+The default value for Kappa is 10.
+
 The "min_modify"_min_modify.html command can be used to
 deactivate the line search procedure, and to modify the
 discretization factor {discrete_factor}. 
diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt
index 1dc28acdef..1de925d6c8 100644
--- a/doc/src/minimize.txt
+++ b/doc/src/minimize.txt
@@ -106,10 +106,10 @@ the number of total force evaluations exceeds {maxeval} :ul
 NOTE: the "minimization style"_min_style.html {spin},
 {spin_oso_cg}, and {spin_oso_lbfgs} replace
 the force tolerance {ftol} by a torque tolerance.
-The minimization procedure stops if the 2-norm (length) of the 
-global torque vector (defined as the cross product between the 
-spins and their precession vectors omega) is less than {ftol}, 
-or if any of the other criteria are met.
+The minimization procedure stops if the 2-norm (length) of the torque vector on atom
+(defined as the cross product between the
+atomic spin and its precession vectors omega) is less than {ftol},
+or if any of the other criteria are met. Torque have the same units as the energy.
 
 NOTE: You can also use the "fix halt"_fix_halt.html command to specify
 a general criterion for exiting a minimization, that is a calculation
diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt
index 27e835276e..2fdfda8c66 100644
--- a/doc/src/neb_spin.txt
+++ b/doc/src/neb_spin.txt
@@ -59,7 +59,7 @@ performance speed-up you would see with one or more physical
 processors per replica.  See the "Howto replica"_Howto_replica.html
 doc page for further discussion.
 
-NOTE: As explained below, a GNEB calculation performs a damped dynamics
+NOTE: As explained below, a GNEB calculation performs a
 minimization across all the replicas. One of the "spin"_min_spin.html
 style minimizers has to be defined in your input script. 
 
@@ -170,8 +170,8 @@ command is issued.
 :line
 
 A NEB calculation proceeds in two stages, each of which is a
-minimization procedure, performed via damped dynamics.  To enable
-this, you must first define a damped spin dynamics
+minimization procedure.  To enable
+this, you must first define a
 "min_style"_min_style.html, using either the {spin},
 {spin_oso_cg}, or {spin_oso_lbfgs} style (see
 "min_spin"_min_spin.html for more information).  
diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo
index 901b04e5fd..776079edb8 100644
--- a/examples/SPIN/spinmin/in.spinmin_cg.bfo
+++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo
@@ -42,13 +42,13 @@ variable 	magnorm   equal c_out_mag[4]
 variable 	emag      equal c_out_mag[5]
 variable 	tmag      equal c_out_mag[6]
 
-thermo          50
+thermo          100
 thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
 thermo_modify   format float %20.15g
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
-min_style	spin/oso_cg
-min_modify 	discrete_factor 10.0 line spin_cubic
-minimize        1.0e-10 1.0e-10 10000 1000
+min_style	spin_oso_cg
+# min_modify 	line spin_none discrete_factor 10.0
+minimize        1.0e-10 1.0e-7 1000 1000
diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
index 4edd1a053e..ca600f1c2b 100644
--- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
+++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
@@ -49,6 +49,6 @@ thermo_modify   format float %20.15g
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
-min_style	spin/oso_lbfgs
-min_modify 	discrete_factor 10.0 line spin_none
-minimize        1.0e-15 1.0e-10 10000 1000
+min_style	spin_oso_lbfgs
+min_modify 	line spin_cubic discrete_factor 10.0
+minimize        1.0e-15 1.0e-7 10000 1000
diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial
index 5954d97761..8628d2bb73 100644
--- a/src/MAKE/Makefile.serial
+++ b/src/MAKE/Makefile.serial
@@ -7,7 +7,7 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 CC =		g++
-CCFLAGS =	-g -O3
+CCFLAGS =	-g -O3 -Wall
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index e43c51e3af..2bdc00d8ed 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -63,7 +63,7 @@ static const char cite_minstyle_spin_oso_cg[] =
 /* ---------------------------------------------------------------------- */
 
 MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) :
-  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL)
+  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), sp_copy(NULL)
 {
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg);
   nlocal_max = 0;
@@ -99,6 +99,13 @@ void MinSpinOSO_CG::init()
 
   Min::init();
 
+  if (linestyle == 3 && nreplica == 1){
+    use_line_search = 1;
+  }
+  else{
+    use_line_search = 0;
+  }
+
   dts = dt = update->dt;
   last_negative = update->ntimestep;
 
@@ -132,13 +139,6 @@ void MinSpinOSO_CG::setup_style()
 
 int MinSpinOSO_CG::modify_param(int narg, char **arg)
 {
-  if (strcmp(arg[0],"line_search") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal min_modify command");
-    use_line_search = force->numeric(FLERR,arg[1]);
-    if (nreplica > 1 && use_line_search)
-      error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together");
-    return 2;
-  }
   if (strcmp(arg[0],"discrete_factor") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     discrete_factor = force->numeric(FLERR,arg[1]);
@@ -181,7 +181,6 @@ int MinSpinOSO_CG::iterate(int maxiter)
   double der_e_cur_tmp = 0.0;
 
   if (nlocal_max < nlocal) {
-    nlocal_max = nlocal;
     local_iter = 0;
     nlocal_max = nlocal;
     memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
@@ -205,8 +204,9 @@ int MinSpinOSO_CG::iterate(int maxiter)
     if (use_line_search) {
 
       // here we need to do line search
-      if (local_iter == 0)
+      if (local_iter == 0){
         calc_gradient();
+      }
 
       calc_search_direction();
       der_e_cur = 0.0;
@@ -219,7 +219,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
       }
       for (int i = 0; i < nlocal; i++)
         for (int j = 0; j < 3; j++)
-      sp_copy[i][j] = sp[i][j];
+          sp_copy[i][j] = sp[i][j];
 
       eprevious = ecurrent;
       der_e_pr = der_e_cur;
@@ -228,24 +228,15 @@ int MinSpinOSO_CG::iterate(int maxiter)
     else{
 
       // here we don't do line search
-      // but use cutoff rotation angle
       // if gneb calc., nreplica > 1
       // then calculate gradients and advance spins
       // of intermediate replicas only
-
-      if (nreplica > 1) {
-      if(ireplica != 0 && ireplica != nreplica-1)
       calc_gradient();
       calc_search_direction();
       advance_spins();
-      } else{
-      calc_gradient();
-      calc_search_direction();
-      advance_spins();
-      }
+      neval++;
       eprevious = ecurrent;
       ecurrent = energy_force(0);
-      neval++;
     }
 
     // energy tolerance criterion
@@ -336,10 +327,18 @@ void MinSpinOSO_CG::calc_search_direction()
   double g2_global = 0.0;
   double g2old_global = 0.0;
 
+  double factor = 1.0;
+
+  // for multiple replica do not move end points
+  if (nreplica > 1)
+    if (ireplica == 0 || ireplica == nreplica - 1)
+      factor = 0.0;
+
+
   if (local_iter == 0 || local_iter % 5 == 0){ 	// steepest descent direction
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = -g_cur[i];
-      g_old[i] = g_cur[i];
+      p_s[i] = -g_cur[i] * factor;
+      g_old[i] = g_cur[i] * factor;
     }
   } else { 				// conjugate direction
     for (int i = 0; i < 3 * nlocal; i++) {
@@ -354,9 +353,9 @@ void MinSpinOSO_CG::calc_search_direction()
     MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world);
 
     // Sum over all replicas. Good for GNEB.
-    if (update->multireplica == 1) {
-      g2 = g2_global;
-      g2old = g2old_global;
+    if (nreplica > 1) {
+      g2 = g2_global * factor;
+      g2old = g2old_global * factor;
       MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
       MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
     }
@@ -364,8 +363,8 @@ void MinSpinOSO_CG::calc_search_direction()
     else beta = g2_global / g2old_global;
     // calculate conjugate direction
     for (int i = 0; i < 3 * nlocal; i++) {
-      p_s[i] = (beta * p_s[i] - g_cur[i]);
-      g_old[i] = g_cur[i];
+      p_s[i] = (beta * p_s[i] - g_cur[i]) * factor;
+      g_old[i] = g_cur[i] * factor;
     }
   }
 
@@ -380,8 +379,6 @@ void MinSpinOSO_CG::advance_spins()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
-  double **fm = atom->fm;
-  double tdampx, tdampy, tdampz;
   double rot_mat[9]; // exponential of matrix made of search direction
   double s_new[3];
 
@@ -477,7 +474,7 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
 
   A = cos(theta);
   B = sin(theta);
-  D = 1 - A;
+  D = 1.0 - A;
   x = upp_tr[0]/theta;
   y = upp_tr[1]/theta;
   z = upp_tr[2]/theta;
@@ -529,7 +526,7 @@ void MinSpinOSO_CG::make_step(double c, double *energy_and_der)
   double rot_mat[9]; // exponential of matrix made of search direction
   double s_new[3];
   double **sp = atom->sp;
-  double der_e_cur_tmp = 0.0;;
+  double der_e_cur_tmp = 0.0;
 
   for (int i = 0; i < nlocal; i++) {
 
@@ -629,7 +626,8 @@ int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double
   double delta = 0.1;
   double sigma = 0.9;
 
-  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
+  if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
+      ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
     return 1;
   else
     return 0;
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
index e50d1a69db..41253f440f 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -13,7 +13,7 @@
 
 #ifdef MINIMIZE_CLASS
 
-MinimizeStyle(spin/oso_cg, MinSpinOSO_CG)
+MinimizeStyle(spin_oso_cg, MinSpinOSO_CG)
 
 #else
 
@@ -39,8 +39,8 @@ class MinSpinOSO_CG: public Min {
     int ireplica,nreplica; // for neb
     double *spvec;		// variables for atomic dof, as 1d vector
     double *fmvec;		// variables for atomic dof, as 1d vector
-    double *g_cur;  	// current gradient vector
     double *g_old;  	// gradient vector at previous step
+    double *g_cur;  	// current gradient vector
     double *p_s;  		// search direction vector
     double **sp_copy;   // copy of the spins
     int local_iter;     // for neb
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 0bd128367f..6aaeb7ca23 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -107,6 +107,13 @@ void MinSpinOSO_LBFGS::init()
 
   Min::init();
 
+  if (linestyle != 4 && nreplica == 1){
+    use_line_search = 1;
+  }
+  else{
+    use_line_search = 0;
+  }
+
   last_negative = update->ntimestep;
 
   // allocate tables
@@ -143,14 +150,6 @@ void MinSpinOSO_LBFGS::setup_style()
 
 int MinSpinOSO_LBFGS::modify_param(int narg, char **arg)
 {
-
-  if (strcmp(arg[0],"line_search") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal min_modify command");
-    use_line_search = force->numeric(FLERR,arg[1]);
-    if (nreplica > 1 && use_line_search)
-      error->all(FLERR,"Illegal min_modify command, cannot use NEB and line search together");
-    return 2;
-  }
   if (strcmp(arg[0],"discrete_factor") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal min_modify command");
     double discrete_factor;
@@ -221,8 +220,11 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
     if (use_line_search) {
 
       // here we need to do line search
-      if (local_iter == 0)
+      if (local_iter == 0){
+        eprevious = ecurrent;
+        ecurrent = energy_force(0);
         calc_gradient();
+      }
 
       calc_search_direction();
       der_e_cur = 0.0;
@@ -248,19 +250,11 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
       // if gneb calc., nreplica > 1
       // then calculate gradients and advance spins
       // of intermediate replicas only
-
-      if (nreplica > 1) {
-      if(ireplica != 0 && ireplica != nreplica-1)
-      calc_gradient();
-      calc_search_direction();
-      advance_spins();
-      } else{
-      calc_gradient();
-      calc_search_direction();
-      advance_spins();
-      }
       eprevious = ecurrent;
       ecurrent = energy_force(0);
+      calc_gradient();
+      calc_search_direction();
+      advance_spins();
       neval++;
     }
 
@@ -398,7 +392,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
     }
     MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
 
-    if (update->multireplica == 1) {
+    if (nreplica > 1) {
       dyds_global *= factor;
       dyds = dyds_global;
       MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld);
@@ -437,7 +431,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
         sq += ds[c_ind][i] * q[i];
       }
       MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world);
-      if (update->multireplica == 1) {
+      if (nreplica > 1) {
         sq_global *= factor;
         sq = sq_global;
         MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
@@ -460,7 +454,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
       yy += dy[m_index][i] * dy[m_index][i];
     }
     MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world);
-    if (update->multireplica == 1) {
+    if (nreplica > 1) {
       yy_global *= factor;
       yy = yy_global;
       MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
@@ -493,7 +487,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
       }
 
       MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world);
-      if (update->multireplica == 1) {
+      if (nreplica > 1) {
         yr_global *= factor;
         yr = yr_global;
         MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
@@ -668,7 +662,7 @@ void MinSpinOSO_LBFGS::make_step(double c, double *energy_and_der)
   double rot_mat[9]; // exponential of matrix made of search direction
   double s_new[3];
   double **sp = atom->sp;
-  double der_e_cur_tmp = 0.0;;
+  double der_e_cur_tmp = 0.0;
 
   for (int i = 0; i < nlocal; i++) {
 
@@ -784,12 +778,12 @@ double MinSpinOSO_LBFGS::maximum_rotation(double *p)
   for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i];
 
   MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world);
-  if (update->multireplica == 1) {
+  if (nreplica > 1) {
     norm2 = norm2_global;
     MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
   }
   MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world);
-  if (update->multireplica == 1) {
+  if (nreplica > 1) {
     nlocal = ntotal;
     MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld);
   }
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index d74898aa8c..3071bacc35 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -13,7 +13,7 @@
 
 #ifdef MINIMIZE_CLASS
 
-MinimizeStyle(spin/oso_lbfgs, MinSpinOSO_LBFGS)
+MinimizeStyle(spin_oso_lbfgs, MinSpinOSO_LBFGS)
 
 #else
 

From 4a80edd75f5fb659fa1a9574642f16262fcd2dec Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Fri, 19 Jul 2019 13:36:57 -0700
Subject: [PATCH 062/237] updated fix_langevin and made example

---
 examples/gjf/argon.lmp        | 886 ++++++++++++++++++++++++++++++++++
 examples/gjf/ff-argon.lmp     |  20 +
 examples/gjf/in.argon         | 162 +++++++
 examples/gjf/out.argon        | 249 ++++++++++
 examples/gjf/trajectory.0.dcd | Bin 0 -> 439092 bytes
 src/fix_langevin.cpp          | 272 +++++++++--
 src/fix_langevin.h            |   7 +-
 7 files changed, 1550 insertions(+), 46 deletions(-)
 create mode 100644 examples/gjf/argon.lmp
 create mode 100644 examples/gjf/ff-argon.lmp
 create mode 100644 examples/gjf/in.argon
 create mode 100644 examples/gjf/out.argon
 create mode 100644 examples/gjf/trajectory.0.dcd

diff --git a/examples/gjf/argon.lmp b/examples/gjf/argon.lmp
new file mode 100644
index 0000000000..00214b4c54
--- /dev/null
+++ b/examples/gjf/argon.lmp
@@ -0,0 +1,886 @@
+LAMMPS description
+
+     864      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      32.146000     xlo xhi
+  0.0000000      32.146000     ylo yhi
+  0.0000000      32.146000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      2.6790000      2.6790000
+      2      2      1      0.0000000      0.0000000      2.6790000      8.0360000
+      3      3      1      0.0000000      0.0000000      2.6790000     13.3940000
+      4      4      1      0.0000000      0.0000000      2.6790000     18.7520000
+      5      5      1      0.0000000      0.0000000      2.6790000     24.1090000
+      6      6      1      0.0000000      0.0000000      2.6790000     29.4670000
+      7      7      1      0.0000000      0.0000000      8.0360000      2.6790000
+      8      8      1      0.0000000      0.0000000      8.0360000      8.0360000
+      9      9      1      0.0000000      0.0000000      8.0360000     13.3940000
+     10     10      1      0.0000000      0.0000000      8.0360000     18.7520000
+     11     11      1      0.0000000      0.0000000      8.0360000     24.1090000
+     12     12      1      0.0000000      0.0000000      8.0360000     29.4670000
+     13     13      1      0.0000000      0.0000000     13.3940000      2.6790000
+     14     14      1      0.0000000      0.0000000     13.3940000      8.0360000
+     15     15      1      0.0000000      0.0000000     13.3940000     13.3940000
+     16     16      1      0.0000000      0.0000000     13.3940000     18.7520000
+     17     17      1      0.0000000      0.0000000     13.3940000     24.1090000
+     18     18      1      0.0000000      0.0000000     13.3940000     29.4670000
+     19     19      1      0.0000000      0.0000000     18.7520000      2.6790000
+     20     20      1      0.0000000      0.0000000     18.7520000      8.0360000
+     21     21      1      0.0000000      0.0000000     18.7520000     13.3940000
+     22     22      1      0.0000000      0.0000000     18.7520000     18.7520000
+     23     23      1      0.0000000      0.0000000     18.7520000     24.1090000
+     24     24      1      0.0000000      0.0000000     18.7520000     29.4670000
+     25     25      1      0.0000000      0.0000000     24.1090000      2.6790000
+     26     26      1      0.0000000      0.0000000     24.1090000      8.0360000
+     27     27      1      0.0000000      0.0000000     24.1090000     13.3940000
+     28     28      1      0.0000000      0.0000000     24.1090000     18.7520000
+     29     29      1      0.0000000      0.0000000     24.1090000     24.1090000
+     30     30      1      0.0000000      0.0000000     24.1090000     29.4670000
+     31     31      1      0.0000000      0.0000000     29.4670000      2.6790000
+     32     32      1      0.0000000      0.0000000     29.4670000      8.0360000
+     33     33      1      0.0000000      0.0000000     29.4670000     13.3940000
+     34     34      1      0.0000000      0.0000000     29.4670000     18.7520000
+     35     35      1      0.0000000      0.0000000     29.4670000     24.1090000
+     36     36      1      0.0000000      0.0000000     29.4670000     29.4670000
+     37     37      1      0.0000000      5.3580000      2.6790000      2.6790000
+     38     38      1      0.0000000      5.3580000      2.6790000      8.0360000
+     39     39      1      0.0000000      5.3580000      2.6790000     13.3940000
+     40     40      1      0.0000000      5.3580000      2.6790000     18.7520000
+     41     41      1      0.0000000      5.3580000      2.6790000     24.1090000
+     42     42      1      0.0000000      5.3580000      2.6790000     29.4670000
+     43     43      1      0.0000000      5.3580000      8.0360000      2.6790000
+     44     44      1      0.0000000      5.3580000      8.0360000      8.0360000
+     45     45      1      0.0000000      5.3580000      8.0360000     13.3940000
+     46     46      1      0.0000000      5.3580000      8.0360000     18.7520000
+     47     47      1      0.0000000      5.3580000      8.0360000     24.1090000
+     48     48      1      0.0000000      5.3580000      8.0360000     29.4670000
+     49     49      1      0.0000000      5.3580000     13.3940000      2.6790000
+     50     50      1      0.0000000      5.3580000     13.3940000      8.0360000
+     51     51      1      0.0000000      5.3580000     13.3940000     13.3940000
+     52     52      1      0.0000000      5.3580000     13.3940000     18.7520000
+     53     53      1      0.0000000      5.3580000     13.3940000     24.1090000
+     54     54      1      0.0000000      5.3580000     13.3940000     29.4670000
+     55     55      1      0.0000000      5.3580000     18.7520000      2.6790000
+     56     56      1      0.0000000      5.3580000     18.7520000      8.0360000
+     57     57      1      0.0000000      5.3580000     18.7520000     13.3940000
+     58     58      1      0.0000000      5.3580000     18.7520000     18.7520000
+     59     59      1      0.0000000      5.3580000     18.7520000     24.1090000
+     60     60      1      0.0000000      5.3580000     18.7520000     29.4670000
+     61     61      1      0.0000000      5.3580000     24.1090000      2.6790000
+     62     62      1      0.0000000      5.3580000     24.1090000      8.0360000
+     63     63      1      0.0000000      5.3580000     24.1090000     13.3940000
+     64     64      1      0.0000000      5.3580000     24.1090000     18.7520000
+     65     65      1      0.0000000      5.3580000     24.1090000     24.1090000
+     66     66      1      0.0000000      5.3580000     24.1090000     29.4670000
+     67     67      1      0.0000000      5.3580000     29.4670000      2.6790000
+     68     68      1      0.0000000      5.3580000     29.4670000      8.0360000
+     69     69      1      0.0000000      5.3580000     29.4670000     13.3940000
+     70     70      1      0.0000000      5.3580000     29.4670000     18.7520000
+     71     71      1      0.0000000      5.3580000     29.4670000     24.1090000
+     72     72      1      0.0000000      5.3580000     29.4670000     29.4670000
+     73     73      1      0.0000000     10.7150000      2.6790000      2.6790000
+     74     74      1      0.0000000     10.7150000      2.6790000      8.0360000
+     75     75      1      0.0000000     10.7150000      2.6790000     13.3940000
+     76     76      1      0.0000000     10.7150000      2.6790000     18.7520000
+     77     77      1      0.0000000     10.7150000      2.6790000     24.1090000
+     78     78      1      0.0000000     10.7150000      2.6790000     29.4670000
+     79     79      1      0.0000000     10.7150000      8.0360000      2.6790000
+     80     80      1      0.0000000     10.7150000      8.0360000      8.0360000
+     81     81      1      0.0000000     10.7150000      8.0360000     13.3940000
+     82     82      1      0.0000000     10.7150000      8.0360000     18.7520000
+     83     83      1      0.0000000     10.7150000      8.0360000     24.1090000
+     84     84      1      0.0000000     10.7150000      8.0360000     29.4670000
+     85     85      1      0.0000000     10.7150000     13.3940000      2.6790000
+     86     86      1      0.0000000     10.7150000     13.3940000      8.0360000
+     87     87      1      0.0000000     10.7150000     13.3940000     13.3940000
+     88     88      1      0.0000000     10.7150000     13.3940000     18.7520000
+     89     89      1      0.0000000     10.7150000     13.3940000     24.1090000
+     90     90      1      0.0000000     10.7150000     13.3940000     29.4670000
+     91     91      1      0.0000000     10.7150000     18.7520000      2.6790000
+     92     92      1      0.0000000     10.7150000     18.7520000      8.0360000
+     93     93      1      0.0000000     10.7150000     18.7520000     13.3940000
+     94     94      1      0.0000000     10.7150000     18.7520000     18.7520000
+     95     95      1      0.0000000     10.7150000     18.7520000     24.1090000
+     96     96      1      0.0000000     10.7150000     18.7520000     29.4670000
+     97     97      1      0.0000000     10.7150000     24.1090000      2.6790000
+     98     98      1      0.0000000     10.7150000     24.1090000      8.0360000
+     99     99      1      0.0000000     10.7150000     24.1090000     13.3940000
+    100    100      1      0.0000000     10.7150000     24.1090000     18.7520000
+    101    101      1      0.0000000     10.7150000     24.1090000     24.1090000
+    102    102      1      0.0000000     10.7150000     24.1090000     29.4670000
+    103    103      1      0.0000000     10.7150000     29.4670000      2.6790000
+    104    104      1      0.0000000     10.7150000     29.4670000      8.0360000
+    105    105      1      0.0000000     10.7150000     29.4670000     13.3940000
+    106    106      1      0.0000000     10.7150000     29.4670000     18.7520000
+    107    107      1      0.0000000     10.7150000     29.4670000     24.1090000
+    108    108      1      0.0000000     10.7150000     29.4670000     29.4670000
+    109    109      1      0.0000000     16.0730000      2.6790000      2.6790000
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+    703    703      1      0.0000000      5.3580000     21.4310000      5.3580000
+    704    704      1      0.0000000      5.3580000     21.4310000     10.7150000
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+    706    706      1      0.0000000      5.3580000     21.4310000     21.4310000
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+    708    708      1      0.0000000      5.3580000     21.4310000     32.1460000
+    709    709      1      0.0000000      5.3580000     26.7880000      5.3580000
+    710    710      1      0.0000000      5.3580000     26.7880000     10.7150000
+    711    711      1      0.0000000      5.3580000     26.7880000     16.0730000
+    712    712      1      0.0000000      5.3580000     26.7880000     21.4310000
+    713    713      1      0.0000000      5.3580000     26.7880000     26.7880000
+    714    714      1      0.0000000      5.3580000     26.7880000     32.1460000
+    715    715      1      0.0000000      5.3580000     32.1460000      5.3580000
+    716    716      1      0.0000000      5.3580000     32.1460000     10.7150000
+    717    717      1      0.0000000      5.3580000     32.1460000     16.0730000
+    718    718      1      0.0000000      5.3580000     32.1460000     21.4310000
+    719    719      1      0.0000000      5.3580000     32.1460000     26.7880000
+    720    720      1      0.0000000      5.3580000     32.1460000     32.1460000
+    721    721      1      0.0000000     10.7150000      5.3580000      5.3580000
+    722    722      1      0.0000000     10.7150000      5.3580000     10.7150000
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+    725    725      1      0.0000000     10.7150000      5.3580000     26.7880000
+    726    726      1      0.0000000     10.7150000      5.3580000     32.1460000
+    727    727      1      0.0000000     10.7150000     10.7150000      5.3580000
+    728    728      1      0.0000000     10.7150000     10.7150000     10.7150000
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+    730    730      1      0.0000000     10.7150000     10.7150000     21.4310000
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+    732    732      1      0.0000000     10.7150000     10.7150000     32.1460000
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+    735    735      1      0.0000000     10.7150000     16.0730000     16.0730000
+    736    736      1      0.0000000     10.7150000     16.0730000     21.4310000
+    737    737      1      0.0000000     10.7150000     16.0730000     26.7880000
+    738    738      1      0.0000000     10.7150000     16.0730000     32.1460000
+    739    739      1      0.0000000     10.7150000     21.4310000      5.3580000
+    740    740      1      0.0000000     10.7150000     21.4310000     10.7150000
+    741    741      1      0.0000000     10.7150000     21.4310000     16.0730000
+    742    742      1      0.0000000     10.7150000     21.4310000     21.4310000
+    743    743      1      0.0000000     10.7150000     21.4310000     26.7880000
+    744    744      1      0.0000000     10.7150000     21.4310000     32.1460000
+    745    745      1      0.0000000     10.7150000     26.7880000      5.3580000
+    746    746      1      0.0000000     10.7150000     26.7880000     10.7150000
+    747    747      1      0.0000000     10.7150000     26.7880000     16.0730000
+    748    748      1      0.0000000     10.7150000     26.7880000     21.4310000
+    749    749      1      0.0000000     10.7150000     26.7880000     26.7880000
+    750    750      1      0.0000000     10.7150000     26.7880000     32.1460000
+    751    751      1      0.0000000     10.7150000     32.1460000      5.3580000
+    752    752      1      0.0000000     10.7150000     32.1460000     10.7150000
+    753    753      1      0.0000000     10.7150000     32.1460000     16.0730000
+    754    754      1      0.0000000     10.7150000     32.1460000     21.4310000
+    755    755      1      0.0000000     10.7150000     32.1460000     26.7880000
+    756    756      1      0.0000000     10.7150000     32.1460000     32.1460000
+    757    757      1      0.0000000     16.0730000      5.3580000      5.3580000
+    758    758      1      0.0000000     16.0730000      5.3580000     10.7150000
+    759    759      1      0.0000000     16.0730000      5.3580000     16.0730000
+    760    760      1      0.0000000     16.0730000      5.3580000     21.4310000
+    761    761      1      0.0000000     16.0730000      5.3580000     26.7880000
+    762    762      1      0.0000000     16.0730000      5.3580000     32.1460000
+    763    763      1      0.0000000     16.0730000     10.7150000      5.3580000
+    764    764      1      0.0000000     16.0730000     10.7150000     10.7150000
+    765    765      1      0.0000000     16.0730000     10.7150000     16.0730000
+    766    766      1      0.0000000     16.0730000     10.7150000     21.4310000
+    767    767      1      0.0000000     16.0730000     10.7150000     26.7880000
+    768    768      1      0.0000000     16.0730000     10.7150000     32.1460000
+    769    769      1      0.0000000     16.0730000     16.0730000      5.3580000
+    770    770      1      0.0000000     16.0730000     16.0730000     10.7150000
+    771    771      1      0.0000000     16.0730000     16.0730000     16.0730000
+    772    772      1      0.0000000     16.0730000     16.0730000     21.4310000
+    773    773      1      0.0000000     16.0730000     16.0730000     26.7880000
+    774    774      1      0.0000000     16.0730000     16.0730000     32.1460000
+    775    775      1      0.0000000     16.0730000     21.4310000      5.3580000
+    776    776      1      0.0000000     16.0730000     21.4310000     10.7150000
+    777    777      1      0.0000000     16.0730000     21.4310000     16.0730000
+    778    778      1      0.0000000     16.0730000     21.4310000     21.4310000
+    779    779      1      0.0000000     16.0730000     21.4310000     26.7880000
+    780    780      1      0.0000000     16.0730000     21.4310000     32.1460000
+    781    781      1      0.0000000     16.0730000     26.7880000      5.3580000
+    782    782      1      0.0000000     16.0730000     26.7880000     10.7150000
+    783    783      1      0.0000000     16.0730000     26.7880000     16.0730000
+    784    784      1      0.0000000     16.0730000     26.7880000     21.4310000
+    785    785      1      0.0000000     16.0730000     26.7880000     26.7880000
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+    789    789      1      0.0000000     16.0730000     32.1460000     16.0730000
+    790    790      1      0.0000000     16.0730000     32.1460000     21.4310000
+    791    791      1      0.0000000     16.0730000     32.1460000     26.7880000
+    792    792      1      0.0000000     16.0730000     32.1460000     32.1460000
+    793    793      1      0.0000000     21.4310000      5.3580000      5.3580000
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+    800    800      1      0.0000000     21.4310000     10.7150000     10.7150000
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+    802    802      1      0.0000000     21.4310000     10.7150000     21.4310000
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+    806    806      1      0.0000000     21.4310000     16.0730000     10.7150000
+    807    807      1      0.0000000     21.4310000     16.0730000     16.0730000
+    808    808      1      0.0000000     21.4310000     16.0730000     21.4310000
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+    820    820      1      0.0000000     21.4310000     26.7880000     21.4310000
+    821    821      1      0.0000000     21.4310000     26.7880000     26.7880000
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+    823    823      1      0.0000000     21.4310000     32.1460000      5.3580000
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+    833    833      1      0.0000000     26.7880000      5.3580000     26.7880000
+    834    834      1      0.0000000     26.7880000      5.3580000     32.1460000
+    835    835      1      0.0000000     26.7880000     10.7150000      5.3580000
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+    837    837      1      0.0000000     26.7880000     10.7150000     16.0730000
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+    843    843      1      0.0000000     26.7880000     16.0730000     16.0730000
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+    845    845      1      0.0000000     26.7880000     16.0730000     26.7880000
+    846    846      1      0.0000000     26.7880000     16.0730000     32.1460000
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+    848    848      1      0.0000000     26.7880000     21.4310000     10.7150000
+    849    849      1      0.0000000     26.7880000     21.4310000     16.0730000
+    850    850      1      0.0000000     26.7880000     21.4310000     21.4310000
+    851    851      1      0.0000000     26.7880000     21.4310000     26.7880000
+    852    852      1      0.0000000     26.7880000     21.4310000     32.1460000
+    853    853      1      0.0000000     26.7880000     26.7880000      5.3580000
+    854    854      1      0.0000000     26.7880000     26.7880000     10.7150000
+    855    855      1      0.0000000     26.7880000     26.7880000     16.0730000
+    856    856      1      0.0000000     26.7880000     26.7880000     21.4310000
+    857    857      1      0.0000000     26.7880000     26.7880000     26.7880000
+    858    858      1      0.0000000     26.7880000     26.7880000     32.1460000
+    859    859      1      0.0000000     26.7880000     32.1460000      5.3580000
+    860    860      1      0.0000000     26.7880000     32.1460000     10.7150000
+    861    861      1      0.0000000     26.7880000     32.1460000     16.0730000
+    862    862      1      0.0000000     26.7880000     32.1460000     21.4310000
+    863    863      1      0.0000000     26.7880000     32.1460000     26.7880000
+    864    864      1      0.0000000     26.7880000     32.1460000     32.1460000
+
diff --git a/examples/gjf/ff-argon.lmp b/examples/gjf/ff-argon.lmp
new file mode 100644
index 0000000000..b6f7bc931a
--- /dev/null
+++ b/examples/gjf/ff-argon.lmp
@@ -0,0 +1,20 @@
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Ar equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Ar}      39.903
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      lj/cubic
+pair_coeff      * * 0.0102701 3.42
+
diff --git a/examples/gjf/in.argon b/examples/gjf/in.argon
new file mode 100644
index 0000000000..271882c665
--- /dev/null
+++ b/examples/gjf/in.argon
@@ -0,0 +1,162 @@
+###############################mm
+# Atom style - charge/vdw/bonded#
+#################################
+atom_style full
+
+##############################################
+#Units Metal : eV       - ps - angstrom - bar#
+#      Real  : kcal/mol - fs - angstrom - atm#
+##############################################
+units   	metal
+
+############
+#Run number#
+############
+variable run_no   equal   0             # is it a restart?
+variable res_no   equal   ${run_no}-1   # restart file number 
+
+#######################################
+#Random Seeds and Domain Decomposition#
+#######################################
+variable iseed0 equal 2357  
+variable iseed1 equal 26488 
+variable iseed2 equal 10669 
+processors      * * *
+
+###########
+#Data File#
+###########
+variable inpfile   string   argon.lmp
+variable resfile   string   final_restart.${res_no}
+variable ff_file   string   ff-argon.lmp
+
+##########
+#Run Type#
+##########
+variable minimise equal    0   #Energy Minimization
+variable md       equal    1   #Plain MD
+
+###############################
+#Molecular Dynamics Parameters#
+###############################
+variable run_no   equal        0       # is it a restart?
+
+variable ens      equal        9       # ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres, 7=stoch, 8=gjf)
+variable ts       equal        0.120   # simulation timestep (time units)
+variable nequil   equal        0       # number of equilibration steps
+variable nsteps   equal   200000       # number of MD steps
+#variable nsteps   equal   20       # number of MD steps
+
+variable temp_s   equal       10       # starting temperature
+variable temp_f   equal       10       # final simulation temperature
+variable trel     equal        1       # thermostat relaxation time
+variable tscale   equal        1       # thermostat relaxation freq - vel rescaling only
+variable deltat   equal        1       # maximum temperature change - vel rescaling only
+
+variable npttype  string       iso     # type of NPT (iso, aniso, tri, z...)
+variable pres     equal        1.01325 # pressure (NPT runs only)
+variable prel     equal        1.0     # barostat relaxation time
+
+neighbor 1 bin
+
+###################
+#Output Parameters#
+###################
+variable ntraj    equal     1000       # trajectory output frequency - all system
+variable ntraj_s  equal     -100       # trajectory output frequency - solute only
+variable nthermo  equal      200       # thermodynamic data output frequency
+
+################################
+#Energy Minimization Parameters#
+################################
+variable mtraj    equal        1       # trajectory output frequency - all system
+variable etol     equal     1e-5       # % change in energy
+variable ftol     equal     1e-5       # max force threshold (force units)
+variable maxiter  equal    10000       # max # of iterations
+
+########################
+#3D Periodic Simulation#
+########################
+boundary 	p p p
+
+#############################
+#Reading the input structure#
+#############################
+if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}"
+
+#############
+#Force Field#
+#############
+include ${ff_file}
+
+######################
+#Thermodynamic Output#
+######################
+variable str_basic string 'step time pe temp press'
+
+#MD ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)
+variable str_ens string ' '
+if "${ens} == 0" then "variable str_ens string 'etotal'"
+if "${ens} == 2" then "variable str_ens string 'vol pxx pyy pzz cella cellb cellc cellakpha cellbeta cellgamma'"
+
+#Variable for a gulp friend output
+if "${ens} >= 0" then "thermo_style custom time temp  pe  etotal press vol  cpu" &
+        "thermo ${nthermo}" &
+        "thermo_modify flush yes" 
+
+#####################
+#Energy Minimization#
+#####################
+if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise"
+  print "Doing CG minimisation"
+  dump mdcd all dcd ${mtraj} min.dcd
+  dump_modify mdcd unwrap yes
+  min_style cg
+  min_modify line quadratic
+  minimize ${etol} ${ftol} ${maxiter} ${maxiter}
+  reset_timestep 0
+  undump mdcd
+label end_minimise
+
+################
+#Timestep in ps#
+################
+timestep ${ts}
+
+##############
+#Restart file#
+##############
+restart 100000 restart.1 restart.2
+
+###################
+#Trajectory output#
+###################
+#dump  xyz all atom 1000 silicon.lammpstrj
+
+if "${ntraj} > 0" then &
+  "dump 1 all dcd ${ntraj} trajectory.${run_no}.dcd" &
+  "dump_modify 1 unwrap yes"
+
+fix mom all momentum 1 linear 1 1 1
+
+###############################################################
+#Ensembles (0=nve,1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)#
+###############################################################
+if "${md} > 0" then 'print "Setting up the ensembles"' &
+  'if "${run_no} == 0" then "velocity all create ${temp_s} ${iseed0} mom yes dist gaussian"' &
+  'if "${ens} == 0" then "fix nve all nve"' &
+  'if "${ens} == 1" then "fix nvt all nvt temp ${temp_s} ${temp_f} ${trel} tchain 5"' &
+  'if "${ens} == 2" then "fix npt all npt temp ${temp_s} ${temp_f} ${trel} ${npttype} ${pres} ${pres} ${prel} tchain 5 pchain 5 mtk yes"' &
+  'if "${ens} == 3" then "fix nve all nve" "fix ber all temp/berendsen ${temp_s} ${temp_f} ${trel}"' &
+  'if "${ens} == 4" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} tally yes zero yes"' &
+  'if "${ens} == 5" then "fix nve all nve" "fix stoch all temp/csvr ${temp_s} ${temp_f} ${trel} ${iseed1}"' &
+  'if "${ens} == 6" then "fix nve all nve" "fix stoch all temp/csld ${temp_s} ${temp_f} ${trel} ${iseed1}"' &
+  'if "${ens} == 7" then "fix nve all nve" "fix vres all temp/rescale ${tscale} ${temp_s} ${temp_f} ${tmin} ${tmax}"' &
+  'if "${ens} == 8" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes"' &
+  'if "${ens} == 9" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes halfstep yes"'
+
+if "${md} > 0" then "print 'Doing Molecular dynamics'" &
+        "run ${nsteps}" &
+        "write_restart final_restart.${run_no}"
+
+
diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon
new file mode 100644
index 0000000000..8dda569157
--- /dev/null
+++ b/examples/gjf/out.argon
@@ -0,0 +1,249 @@
+LAMMPS (1 Feb 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+Reading data file ...
+  orthogonal box = (0 0 0) to (32.146 32.146 32.146)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  864 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:   0          0          0         
+  special bond factors coul: 0          0          0         
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+Setting up the ensembles
+WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
+WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
+WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
+WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
+Doing Molecular dynamics
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.94072
+  ghost atom cutoff = 6.94072
+  binsize = 3.47036, bins = 10 10 10
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : metal
+  Current step  : 0
+  Time step     : 0.12
+Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes
+Time Temp PotEng TotEng Press Volume CPU 
+           0           10   -56.207655    -55.09214    33.340921    33218.561            0 
+          24    10.156356   -55.092888   -53.959932    339.40964    33218.561  0.082175482 
+          48    9.6121006    -55.07262   -54.000376    344.56765    33218.561   0.19529325 
+          72    9.8187467    -55.16687   -54.071574    318.85979    33218.561   0.29643488 
+          96    9.5421385   -55.151229   -54.086789     322.8842    33218.561   0.38801357 
+         120    10.295035    -55.12919   -53.980763    332.00171    33218.561   0.47607262 
+         144    10.331608    -55.09907   -53.946563    339.28896    33218.561   0.57389224 
+         168    10.154698   -55.058246   -53.925475    349.03253    33218.561   0.65481471 
+         192     9.858198   -55.127583   -54.027886    330.09298    33218.561   0.74437734 
+         216    9.6658918    -55.10812   -54.029875    334.28383    33218.561    0.8278495 
+         240    9.6801591   -55.102386    -54.02255    336.27242    33218.561   0.91167379 
+         264    10.685658   -55.046238   -53.854237     355.0448    33218.561    1.0023789 
+         288    10.387727    -55.08427   -53.925504    343.87247    33218.561    1.0960371 
+         312    10.231132   -55.120428    -53.97913    333.22463    33218.561    1.2382998 
+         336     10.20896   -55.075142   -53.936317    344.88438    33218.561    1.3420489 
+         360    9.7876538   -55.165008    -54.07318    319.14962    33218.561      1.42782 
+         384    9.9872551    -55.13881   -54.024717    327.82471    33218.561    1.5417666 
+         408    9.5362734   -55.063733   -53.999947    346.50545    33218.561    1.6328366 
+         432    10.262638   -55.126608   -53.981796    332.16342    33218.561    1.7242996 
+         456    9.9228239   -55.122119   -54.015214    332.26261    33218.561    1.8124888 
+         480    9.7026324    -55.17057   -54.088227    317.84818    33218.561     1.900233 
+         504    10.028762   -55.082465   -53.963741    343.04257    33218.561     1.989605 
+         528    9.8227851   -55.121222   -54.025476    332.42857    33218.561    2.0708802 
+         552    10.208672   -55.100242   -53.961449    338.68109    33218.561    2.1527217 
+         576    10.180849   -55.124065   -53.988376    331.29516    33218.561     2.238126 
+         600    9.6467252   -55.119533   -54.043427    332.43109    33218.561     2.323443 
+         624    10.041885   -55.173802   -54.053614    318.48579    33218.561    2.4046151 
+         648    10.151597   -55.111725   -53.979299    334.66227    33218.561    2.4902161 
+         672    9.7719111   -55.060111   -53.970039    348.55249    33218.561    2.5800372 
+         696    10.476688   -55.088109   -53.919419    342.94922    33218.561    2.6731395 
+         720    10.517805   -55.113604   -53.940327    335.47342    33218.561     2.760651 
+         744    10.006466   -55.045085   -53.928848    353.53813    33218.561    2.8537894 
+         768    10.201492   -55.081598   -53.943606     343.3206    33218.561    2.9404115 
+         792    10.117738   -55.077806   -53.949157    345.31093    33218.561     3.030765 
+         816    10.362288    -55.11635   -53.960421     333.9045    33218.561    3.1177356 
+         840    10.204164   -55.097619   -53.959329    338.82717    33218.561    3.2091886 
+         864    10.147722   -55.101372   -53.969378    338.19682    33218.561    3.3003742 
+         888    9.9265037   -55.111394   -54.004077    334.08116    33218.561     3.395341 
+         912    10.206403   -55.132181   -53.993642    328.89904    33218.561    3.4882881 
+         936     10.28639   -55.093317   -53.945855    340.61244    33218.561    3.5764735 
+         960    9.8028822   -55.078802   -53.985276     343.5904    33218.561    3.7056267 
+         984    10.492755   -55.121321   -53.950839    334.62697    33218.561    3.8055611 
+        1008    10.621569   -55.088588   -53.903736    343.33166    33218.561    3.9144807 
+        1032    10.006729   -55.113459   -53.997193    334.43025    33218.561    4.0189888 
+        1056    10.099853   -55.068035   -53.941381    347.42158    33218.561    4.1391664 
+        1080    10.254232   -55.066685    -53.92281    347.15777    33218.561    4.2443953 
+        1104    9.9495142    -55.13686   -54.026977    327.63107    33218.561    4.3368342 
+        1128    10.377108    -55.08846   -53.930878    344.13083    33218.561    4.4287748 
+        1152    10.036981   -55.114643   -53.995003    334.88053    33218.561     4.526868 
+        1176    10.144779   -55.097125   -53.965459      339.698    33218.561    4.6614049 
+        1200    10.075844    -55.14695   -54.022974    326.05911    33218.561     4.799835 
+        1224    10.183695   -55.121716    -53.98571    332.75772    33218.561    4.8908897 
+        1248    10.581369   -55.027954   -53.847587    359.06251    33218.561    4.9839788 
+        1272    10.158269   -55.105173   -53.972003    337.52964    33218.561    5.0918646 
+        1296    9.8776072   -55.064085   -53.962223    347.15648    33218.561    5.2291209 
+        1320     10.38161   -55.118366   -53.960282    335.17767    33218.561    5.3570446 
+        1344    9.9528146   -55.141937   -54.031685    326.27117    33218.561    5.4584705 
+        1368    9.8024326   -55.117808   -54.024332    332.99835    33218.561    5.5557818 
+        1392     10.35447   -55.110235   -53.955179    336.80412    33218.561    5.6467392 
+        1416    10.199061   -55.105641    -53.96792    337.36785    33218.561    5.7476527 
+        1440    9.6868779   -55.087316    -54.00673     340.9166    33218.561    5.8432207 
+        1464    10.093238   -55.049436    -53.92352    352.27563    33218.561    5.9471521 
+        1488    9.7578808   -55.123935   -54.035429    329.93926    33218.561    6.0495014 
+        1512    10.099979   -55.205426   -54.078758    309.26166    33218.561    6.1612976 
+        1536    10.172944   -55.087106   -53.952299    342.93395    33218.561    6.2506202 
+        1560     10.51771   -55.107635   -53.934369     340.1967    33218.561    6.3379856 
+        1584    10.044994   -55.101362   -53.980828    339.03163    33218.561    6.4362567 
+        1608     9.624758   -55.146246    -54.07259    324.32486    33218.561    6.5385845 
+        1632    9.9135215   -55.097278    -53.99141    338.69162    33218.561    6.6452786 
+        1656     9.863681   -55.070523   -53.970214    345.84608    33218.561    6.7518212 
+        1680    10.138513   -55.127065   -53.996099    330.40757    33218.561    6.8775188 
+        1704    10.382237   -55.070572   -53.912417      347.074    33218.561    7.0126448 
+        1728     10.72487   -55.081147   -53.884771    345.83623    33218.561    7.1384216 
+        1752     9.829431   -55.131041   -54.034553    328.57652    33218.561    7.2616419 
+        1776    9.9135662   -55.100556   -53.994682    336.52238    33218.561    7.4193201 
+        1800     10.41873   -55.097116   -53.934891    340.24798    33218.561    7.5570544 
+        1824    10.151782    -55.03231   -53.899864     357.3654    33218.561    7.6872905 
+        1848     10.42307   -55.043808   -53.881099    355.71677    33218.561    7.7933885 
+        1872    10.276862   -55.085016   -53.938616    344.46273    33218.561    7.8887472 
+        1896    9.7681373   -55.146507   -54.056857    324.84323    33218.561    7.9977923 
+        1920    9.6624824   -55.103214   -54.025349    336.06397    33218.561     8.090235 
+        1944    10.153504   -55.049175   -53.916536    352.36339    33218.561    8.1923703 
+        1968    10.191954   -55.098741   -53.961813     338.8667    33218.561    8.3320906 
+        1992      9.92167   -55.117079   -54.010302    332.96497    33218.561    8.4774437 
+        2016    9.5737281   -55.091141   -54.023178    339.41837    33218.561    8.6149527 
+        2040    10.600908   -55.092717    -53.91017    342.71852    33218.561    8.7639523 
+        2064    9.9214513   -55.099904   -53.993151    337.46799    33218.561     8.898087 
+        2088    9.9256258   -55.082224   -53.975005    342.85042    33218.561    9.0130784 
+        2112    10.345379   -55.112923    -53.95888    335.81471    33218.561    9.1422766 
+        2136    9.8876649   -55.079254    -53.97627    343.05764    33218.561    9.2885707 
+        2160     10.04492   -55.074876    -53.95435    344.82419    33218.561    9.3876103 
+        2184    10.028705   -55.063961   -53.945244    347.70549    33218.561     9.500967 
+        2208    10.412572   -55.136316   -53.974778     329.8188    33218.561    9.5900362 
+        2232    10.404205    -55.09913   -53.938525    339.77542    33218.561    9.7048353 
+        2256    9.5694135   -55.139021   -54.071538    326.37473    33218.561    9.8045958 
+        2280    10.244745   -55.134529   -53.991713    329.19392    33218.561    9.8968908 
+        2304    9.9129922   -55.116192   -54.010382    333.14326    33218.561    9.9818651 
+        2328    10.167027    -55.08241   -53.948263    343.08135    33218.561    10.068683 
+        2352    10.262045   -55.144327   -53.999581    327.40876    33218.561    10.155937 
+        2376    10.520934   -55.073147   -53.899521     347.6998    33218.561    10.246316 
+        2400    9.9628692   -55.122001   -54.010628    331.25369    33218.561    10.336833 
+        2424    10.565531   -55.157113   -53.978512    325.14897    33218.561    10.452039 
+        2448     10.03709   -55.096409   -53.976756    338.29607    33218.561    10.537936 
+        2472     9.384311   -55.141821   -54.094987    324.23247    33218.561    10.628689 
+        2496    9.8019362   -55.105685   -54.012264    335.97239    33218.561    10.717287 
+        2520     10.31114   -55.078831   -53.928608    345.42395    33218.561    10.818756 
+        2544    10.407237   -55.148382   -53.987439    325.94421    33218.561    10.910801 
+        2568    10.257967   -55.041348   -53.897056    355.73261    33218.561    11.004221 
+        2592    9.8425807   -55.139428   -54.041474    328.28096    33218.561    11.101295 
+        2616    10.140697   -55.100238   -53.969028    338.76319    33218.561    11.192211 
+        2640    9.7102818   -55.136288   -54.053091     326.7053    33218.561    11.280277 
+        2664    10.120372   -55.128779   -53.999836    330.71707    33218.561    11.369001 
+        2688    10.232537   -55.120614   -53.979159    333.35087    33218.561    11.464652 
+        2712    10.032526   -55.094761   -53.975618    339.97984    33218.561    11.559387 
+        2736       9.8791   -55.121998    -54.01997    332.32556    33218.561    11.649679 
+        2760     9.891483   -55.120919   -54.017509    331.32614    33218.561    11.742604 
+        2784    10.201053   -55.165525   -54.027582    320.39272    33218.561     11.85274 
+        2808    10.238648   -55.096449   -53.954312    340.06316    33218.561    11.939782 
+        2832    9.8692851   -55.068632   -53.967699    346.77535    33218.561    12.036655 
+        2856    10.179976   -55.128413   -53.992822     331.5662    33218.561    12.123227 
+        2880    9.7656315     -55.1468   -54.057429    324.02612    33218.561    12.213117 
+        2904    9.7991628   -55.049191    -53.95608    352.45738    33218.561    12.326761 
+        2928    10.581767   -55.093293   -53.912881    341.37292    33218.561    12.417633 
+        2952    10.546144    -55.07452   -53.898081    347.02025    33218.561     12.52701 
+        2976    9.8306008    -55.14762   -54.051002    323.45715    33218.561    12.633522 
+        3000    10.033532   -55.076433   -53.957178    345.36812    33218.561     12.72627 
+        3024    10.046266   -55.085775   -53.965099    342.47786    33218.561    12.816242 
+        3048    10.176777   -55.133013   -53.997778    329.04144    33218.561    12.903175 
+        3072    9.9778064   -55.143787   -54.030748    326.75284    33218.561    13.014329 
+        3096    10.516223   -55.110144   -53.937043      336.802    33218.561    13.104673 
+        3120    9.6561157   -55.138699   -54.061544     325.6652    33218.561    13.207371 
+        3144    10.237043   -55.060968    -53.91901    349.44011    33218.561    13.303442 
+        3168    9.9704264   -55.123073   -54.010857    332.19725    33218.561    13.391877 
+        3192    10.493307   -55.144402   -53.973858    327.15485    33218.561    13.482857 
+        3216    10.022171   -55.141782   -54.023794    326.08249    33218.561    13.574484 
+        3240    9.6957248   -55.137865   -54.056292    326.04858    33218.561    13.671408 
+        3264    9.9685299   -55.124301   -54.012297     331.9015    33218.561    13.760186 
+        3288    10.413707   -55.153604    -53.99194    324.32939    33218.561    13.877604 
+        3312    10.022953   -55.103422   -53.985346    337.52066    33218.561    13.977562 
+        3336    10.044478   -55.110297    -53.98982    334.48379    33218.561    14.065563 
+        3360    9.8593734   -55.130623   -54.030795    327.71748    33218.561     14.15952 
+        3384    9.9269422   -55.107979   -54.000613    335.18173    33218.561    14.258064 
+        3408    10.288049   -55.092276   -53.944629    340.71484    33218.561     14.36211 
+        3432    9.9702156    -55.08732   -53.975128    341.72171    33218.561    14.452123 
+        3456    10.246178   -55.091669   -53.948692    341.62844    33218.561    14.555775 
+        3480    10.559292   -55.086917   -53.909012    343.70626    33218.561    14.645718 
+        3504    10.652207   -55.050897   -53.862628    354.46979    33218.561    14.797422 
+        3528    9.9835266     -55.0557   -53.942023    350.74747    33218.561    14.895716 
+        3552    10.240934   -55.123217   -53.980825    332.26434    33218.561    15.023796 
+        3576    10.406519   -55.093536   -53.932674    341.54029    33218.561    15.203252 
+        3600    10.406733   -55.095168   -53.934282    341.22192    33218.561    15.303986 
+        3624    9.9877484   -55.154231   -54.040083    323.55633    33218.561    15.398883 
+        3648    10.391829   -55.110208   -53.950984    337.09219    33218.561     15.49042 
+        3672    10.368995   -55.069591   -53.912914    346.82649    33218.561    15.582259 
+        3696    10.362939   -55.109012   -53.953011    337.32216    33218.561    15.679316 
+        3720    10.465254   -55.136214   -53.968799    331.22288    33218.561    15.773303 
+        3744    9.8238226    -55.10114   -54.005278    338.12616    33218.561     15.86905 
+        3768    10.205504   -55.101263   -53.962824    339.04196    33218.561    15.960072 
+        3792    9.9589987   -55.118883   -54.007942    332.84318    33218.561    16.047055 
+        3816    10.253382   -55.117513   -53.973732    334.42101    33218.561    16.148412 
+        3840    10.262393   -55.069549   -53.924764      349.084    33218.561    16.235391 
+        3864    9.7367167   -55.078288   -53.992142    342.48207    33218.561    16.329112 
+        3888    10.171202   -55.134701   -54.000088     329.5847    33218.561    16.415353 
+        3912     10.01925   -55.145139   -54.027477    326.65074    33218.561    16.526334 
+        3936    10.053638   -55.038151   -53.916653    355.74893    33218.561    16.618524 
+        3960    10.044055   -55.058382   -53.937953    349.01834    33218.561    16.712577 
+        3984    10.382422   -55.099216   -53.941041    339.28099    33218.561     16.79941 
+        4008      9.97927    -55.09284   -53.979637    339.07225    33218.561    16.904198 
+        4032    9.6782319   -55.126143   -54.046522     329.0201    33218.561    16.991454 
+        4056    9.6593809   -55.123677   -54.046159    329.89833    33218.561    17.097172 
+        4080    10.442896   -55.141149   -53.976229     327.9899    33218.561    17.189364 
+        4104    9.9571109    -55.08588   -53.975149     341.3746    33218.561    17.294147 
+        4128     10.44943   -55.087946   -53.922296    343.09435    33218.561    17.387357 
+        4152    10.040581   -55.171939   -54.051897    317.85348    33218.561    17.500905 
+        4176    10.089442   -55.128713    -54.00322    330.29121    33218.561    17.588891 
+        4200    10.316156   -55.123219   -53.972436    333.59382    33218.561    17.679254 
+        4224    10.177245   -55.095671   -53.960384    339.34498    33218.561    17.770569 
+        4248    9.7129183   -55.135335   -54.051844    328.25125    33218.561    17.857728 
+        4272    10.231838   -55.099554   -53.958177    339.64015    33218.561    17.944226 
+        4296    9.9737677   -55.117885   -54.005297    333.07248    33218.561    18.034105 
+        4320    10.004955   -55.116155   -54.000088    333.52271    33218.561    18.129644 
+        4344    9.5938901   -55.133824   -54.063612    327.84171    33218.561    18.215476 
+        4368    9.8954562   -55.131603    -54.02775     329.0813    33218.561    18.306539 
+        4392    10.439732   -55.100379   -53.935812    339.81679    33218.561    18.395651 
+        4416     9.934513    -55.08449    -53.97628    341.74441    33218.561    18.484506 
+        4440    10.025998   -55.136771   -54.018356    327.73718    33218.561    18.593946 
+        4464    9.9304451   -55.101817   -53.994061     338.1801    33218.561    18.684011 
+        4488    10.344371   -55.085856   -53.931926    342.91721    33218.561    18.782399 
+        4512    10.033193   -55.091778   -53.972561    339.85728    33218.561    18.879666 
+        4536    9.2361614   -55.169375   -54.139067    316.67597    33218.561    18.983667 
+        4560    9.5786289   -55.179976   -54.111465    314.76415    33218.561    19.079009 
+        4584    10.071651   -55.107218    -53.98371    336.10364    33218.561    19.163975 
+        4608    9.9873098   -55.109348   -53.995249    336.03665    33218.561     19.25635 
+        4632    10.143888   -55.119423   -53.987857    333.74978    33218.561    19.346658 
+        4656    9.7506264   -55.114772   -54.027075    332.98271    33218.561    19.435425 
+        4680    9.9616769   -55.096054   -53.984814    339.20499    33218.561     19.55562 
+        4704    10.271313   -55.074522   -53.928742    345.87397    33218.561    19.642652 
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+        4752    9.9556222    -55.12128   -54.010716    332.66408    33218.561     19.83859 
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+        4848    9.8900281   -55.121598    -54.01835    331.17401    33218.561    20.243197 
+        4872     10.03655   -55.100936   -53.981343     337.6777    33218.561    20.336043 
+        4896    9.8120635   -55.087507   -53.992957    341.42438    33218.561    20.425498 
+        4920    10.615354   -55.093335   -53.909176    342.30776    33218.561    20.519318 
+        4944    10.374366    -55.06455   -53.907274    351.10607    33218.561    20.612312 
+        4968    10.677474   -55.147807   -53.956718    327.85703    33218.561    20.719371 
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diff --git a/examples/gjf/trajectory.0.dcd b/examples/gjf/trajectory.0.dcd
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diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 3f2ec20db0..0db60c14cf 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -98,6 +98,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;
+  hsflag = 0;
 
   int iarg = 7;
   while (iarg < narg) {
@@ -138,6 +139,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1;
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"halfstep") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
+      if (gjfflag == 0) error->all(FLERR,"GJF must be set");
+      if (tallyflag == 0) error->warning(FLERR,"Careful, tally is untested");
+      if (strcmp(arg[iarg+1],"no") == 0) hsflag = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) hsflag = 1;
+      else error->all(FLERR,"Illegal fix langevin command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal fix langevin command");
   }
 
@@ -155,6 +164,8 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   flangevin = NULL;
   flangevin_allocated = 0;
   franprev = NULL;
+  wildcard = NULL;
+  lv = NULL;
   tforce = NULL;
   maxatom1 = maxatom2 = 0;
 
@@ -163,6 +174,12 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   // no need to set peratom_flag, b/c data is for internal use only
 
   if (gjfflag) {
+    int mem = 6*atom->nmax*sizeof(double);
+    if (hsflag) mem += 3*atom->nmax*sizeof(double);
+
+    comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
+    comm->maxexchange_fix += MAX(1000, mem);
+
     nvalues = 3;
     grow_arrays(atom->nmax);
     atom->add_callback(0);
@@ -174,6 +191,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       franprev[i][0] = 0.0;
       franprev[i][1] = 0.0;
       franprev[i][2] = 0.0;
+      wildcard[i][0] = 0.0;
+      wildcard[i][1] = 0.0;
+      wildcard[i][2] = 0.0;
+      if (hsflag) {
+        lv[i][0] = 0.0;
+        lv[i][1] = 0.0;
+        lv[i][2] = 0.0;
+      }
     }
   }
 
@@ -194,6 +219,8 @@ FixLangevin::~FixLangevin()
 
   if (gjfflag) {
     memory->destroy(franprev);
+    memory->destroy(wildcard);
+    if (hsflag) memory->destroy(lv);
     atom->delete_callback(id,0);
   }
 }
@@ -203,6 +230,8 @@ FixLangevin::~FixLangevin()
 int FixLangevin::setmask()
 {
   int mask = 0;
+  //if (gjfflag) mask |= INITIAL_INTEGRATE;
+  if (gjfflag) mask |= POST_INTEGRATE;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= END_OF_STEP;
@@ -258,13 +287,11 @@ void FixLangevin::init()
           error->one(FLERR,"Fix langevin angmom requires extended particles");
   }
 
-  // set force prefactors
-
   if (!atom->rmass) {
     for (int i = 1; i <= atom->ntypes; i++) {
       gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v;
       gfactor2[i] = sqrt(atom->mass[i]) *
-        sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+        sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
         force->ftm2v;
       gfactor1[i] *= 1.0/ratio[i];
       gfactor2[i] *= 1.0/sqrt(ratio[i]);
@@ -277,7 +304,7 @@ void FixLangevin::init()
   if (strstr(update->integrate_style,"respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
-  if (gjfflag) gjffac = 1.0/(1.0+update->dt/2.0/t_period);
+  if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period);
 
 }
 
@@ -292,6 +319,94 @@ void FixLangevin::setup(int vflag)
     post_force_respa(vflag,nlevels_respa-1,0);
     ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
   }
+  if (gjfflag && hsflag) {
+
+    double dt = update->dt;
+
+    // update v of atoms in group
+
+    double **v = atom->v;
+    double *rmass = atom->rmass;
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
+    if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+    double boltz = force->boltz;
+    double mvv2e = force->mvv2e;
+    double ftm2v = force->ftm2v;
+
+    double gamma2;
+
+    for (int i = 0; i < nlocal; i++) {
+      if (rmass) {
+        gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
+        gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
+      } else {
+        gamma2 = gfactor2[type[i]] * tsqrt;
+      }
+
+      franprev[i][0] = gamma2*random->gaussian();
+      franprev[i][1] = gamma2*random->gaussian();
+      franprev[i][2] = gamma2*random->gaussian();
+      wildcard[i][0] = v[i][0];
+      wildcard[i][1] = v[i][1];
+      wildcard[i][2] = v[i][2];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixLangevin::post_integrate()
+{
+  double dtfm;
+  double dt = update->dt;
+  double dtf = 0.5 * dt * force->ftm2v;
+
+  // update v of atoms in group
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        dtfm = dtf / rmass[i];
+        x[i][0] += -dt * v[i][0];
+        x[i][1] += -dt * v[i][1];
+        x[i][2] += -dt * v[i][2];
+        v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]);
+        v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]);
+        v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]);
+        x[i][0] += gjffac * dt * v[i][0];
+        x[i][1] += gjffac * dt * v[i][1];
+        x[i][2] += gjffac * dt * v[i][2];
+      }
+
+  } else {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        dtfm = dtf / mass[type[i]];
+        x[i][0] += -dt * v[i][0];
+        x[i][1] += -dt * v[i][1];
+        x[i][2] += -dt * v[i][2];
+        v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]);
+        v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]);
+        v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]);
+        x[i][0] += gjffac * dt * v[i][0];
+        x[i][1] += gjffac * dt * v[i][1];
+        x[i][2] += gjffac * dt * v[i][2];
+      }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -477,9 +592,8 @@ void FixLangevin::post_force_templated()
   //   sum random force over all atoms in group
   //   subtract sum/count from each atom in group
 
-  double fdrag[3],fran[3],fsum[3],fsumall[3];
+  double fdrag[3],fran[3],fsum[3],fsumall[3], rantemp[3];
   bigint count;
-  double fswap;
 
   double boltz = force->boltz;
   double dt = update->dt;
@@ -513,7 +627,7 @@ void FixLangevin::post_force_templated()
       if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]);
       if (Tp_RMASS) {
         gamma1 = -rmass[i] / t_period / ftm2v;
-        gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
+        gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
         gamma1 *= 1.0/ratio[type[i]];
         gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
       } else {
@@ -521,9 +635,9 @@ void FixLangevin::post_force_templated()
         gamma2 = gfactor2[type[i]] * tsqrt;
       }
 
-      fran[0] = gamma2*(random->uniform()-0.5);
-      fran[1] = gamma2*(random->uniform()-0.5);
-      fran[2] = gamma2*(random->uniform()-0.5);
+      fran[0] = gamma2*random->gaussian();
+      fran[1] = gamma2*random->gaussian();
+      fran[2] = gamma2*random->gaussian();
 
       if (Tp_BIAS) {
         temperature->remove_bias(i,v[i]);
@@ -541,25 +655,20 @@ void FixLangevin::post_force_templated()
       }
 
       if (Tp_GJF) {
-        fswap = 0.5*(fran[0]+franprev[i][0]);
-        franprev[i][0] = fran[0];
-        fran[0] = fswap;
-        fswap = 0.5*(fran[1]+franprev[i][1]);
-        franprev[i][1] = fran[1];
-        fran[1] = fswap;
-        fswap = 0.5*(fran[2]+franprev[i][2]);
-        franprev[i][2] = fran[2];
-        fran[2] = fswap;
+        wildcard[i][0] = f[i][0];
+        wildcard[i][1] = f[i][1];
+        wildcard[i][2] = f[i][2];
 
-        fdrag[0] *= gjffac;
-        fdrag[1] *= gjffac;
-        fdrag[2] *= gjffac;
-        fran[0] *= gjffac;
-        fran[1] *= gjffac;
-        fran[2] *= gjffac;
-        f[i][0] *= gjffac;
-        f[i][1] *= gjffac;
-        f[i][2] *= gjffac;
+        rantemp[0] = fran[0];
+        rantemp[1] = fran[1];
+        rantemp[2] = fran[2];
+        fran[0] = franprev[i][0];
+        fran[1] = franprev[i][1];
+        fran[2] = franprev[i][2];
+
+        fdrag[0] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt;
+        fdrag[1] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt;
+        fdrag[2] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt;
       }
 
       f[i][0] += fdrag[0] + fran[0];
@@ -567,6 +676,11 @@ void FixLangevin::post_force_templated()
       f[i][2] += fdrag[2] + fran[2];
 
       if (Tp_TALLY) {
+        if (Tp_GJF){
+          fdrag[0] = gamma1*gjffac*v[i][0];
+          fdrag[1] = gamma1*gjffac*v[i][1];
+          fdrag[2] = gamma1*gjffac*v[i][2];
+        }
         flangevin[i][0] = fdrag[0] + fran[0];
         flangevin[i][1] = fdrag[1] + fran[1];
         flangevin[i][2] = fdrag[2] + fran[2];
@@ -577,6 +691,19 @@ void FixLangevin::post_force_templated()
         fsum[1] += fran[1];
         fsum[2] += fran[2];
       }
+
+      if (Tp_GJF)
+      {
+        franprev[i][0] = rantemp[0];
+        franprev[i][1] = rantemp[1];
+        franprev[i][2] = rantemp[2];
+
+        if (hsflag){
+          lv[i][0] = v[i][0];
+          lv[i][1] = v[i][1];
+          lv[i][2] = v[i][2];
+        }
+      }
     }
   }
 
@@ -641,9 +768,9 @@ void FixLangevin::compute_target()
       input->variable->compute_atom(tvar,igroup,tforce,1,0);
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit)
-            if (tforce[i] < 0.0)
-              error->one(FLERR,
-                         "Fix langevin variable returned negative temperature");
+          if (tforce[i] < 0.0)
+            error->one(FLERR,
+                       "Fix langevin variable returned negative temperature");
     }
     modify->addstep_compute(update->ntimestep + 1);
   }
@@ -756,20 +883,41 @@ void FixLangevin::angmom_thermostat()
 
 void FixLangevin::end_of_step()
 {
-  if (!tallyflag) return;
+  if (!tallyflag && !gjfflag) return;
 
   double **v = atom->v;
+  double **f = atom->f;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
   energy_onestep = 0.0;
-
   for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit)
-      energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
-        flangevin[i][2]*v[i][2];
-
-  energy += energy_onestep*update->dt;
+    if (mask[i] & groupbit) {
+      if (gjfflag){
+        f[i][0] = wildcard[i][0];
+        f[i][1] = wildcard[i][1];
+        f[i][2] = wildcard[i][2];
+        wildcard[i][0] = v[i][0];
+        wildcard[i][1] = v[i][1];
+        wildcard[i][2] = v[i][2];
+        if (hsflag){
+          v[i][0] = lv[i][0];
+          v[i][1] = lv[i][1];
+          v[i][2] = lv[i][2];
+        }
+      }
+      if (tallyflag && hsflag){
+          energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] +
+                                    flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]);
+      }
+      else if (tallyflag){
+        energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
+                          flangevin[i][2] * v[i][2];
+      }
+    }
+  if (tallyflag) {
+    energy += energy_onestep * update->dt;
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -869,7 +1017,8 @@ void *FixLangevin::extract(const char *str, int &dim)
 double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
-  if (gjfflag) bytes += atom->nmax*3 * sizeof(double);
+  if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double);
+  if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double);
   if (tallyflag) bytes += atom->nmax*3 * sizeof(double);
   if (tforce) bytes += atom->nmax * sizeof(double);
   return bytes;
@@ -882,6 +1031,8 @@ double FixLangevin::memory_usage()
 void FixLangevin::grow_arrays(int nmax)
 {
   memory->grow(franprev,nmax,3,"fix_langevin:franprev");
+  memory->grow(wildcard,nmax,3,"fix_langevin:wildcard");
+  if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv");
 }
 
 /* ----------------------------------------------------------------------
@@ -890,8 +1041,17 @@ void FixLangevin::grow_arrays(int nmax)
 
 void FixLangevin::copy_arrays(int i, int j, int /*delflag*/)
 {
-  for (int m = 0; m < nvalues; m++)
-    franprev[j][m] = franprev[i][m];
+  franprev[j][0] = franprev[i][0];
+  franprev[j][1] = franprev[i][1];
+  franprev[j][2] = franprev[i][2];
+  wildcard[j][0] = wildcard[i][0];
+  wildcard[j][1] = wildcard[i][1];
+  wildcard[j][2] = wildcard[i][2];
+  if (hsflag) {
+    lv[j][0] = lv[i][0];
+    lv[j][1] = lv[i][1];
+    lv[j][2] = lv[i][2];
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -900,8 +1060,19 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/)
 
 int FixLangevin::pack_exchange(int i, double *buf)
 {
-  for (int m = 0; m < nvalues; m++) buf[m] = franprev[i][m];
-  return nvalues;
+  int n = 0;
+  buf[n++] = franprev[i][0];
+  buf[n++] = franprev[i][1];
+  buf[n++] = franprev[i][2];
+  buf[n++] = wildcard[i][0];
+  buf[n++] = wildcard[i][1];
+  buf[n++] = wildcard[i][2];
+  if (hsflag){
+    buf[n++] = lv[i][0];
+    buf[n++] = lv[i][1];
+    buf[n++] = lv[i][2];
+  }
+  return n;
 }
 
 /* ----------------------------------------------------------------------
@@ -910,6 +1081,17 @@ int FixLangevin::pack_exchange(int i, double *buf)
 
 int FixLangevin::unpack_exchange(int nlocal, double *buf)
 {
-  for (int m = 0; m < nvalues; m++) franprev[nlocal][m] = buf[m];
-  return nvalues;
+  int n = 0;
+  franprev[nlocal][0] = buf[n++];
+  franprev[nlocal][1] = buf[n++];
+  franprev[nlocal][2] = buf[n++];
+  wildcard[nlocal][0] = buf[n++];
+  wildcard[nlocal][1] = buf[n++];
+  wildcard[nlocal][2] = buf[n++];
+  if (hsflag){
+    lv[nlocal][0] = buf[n++];
+    lv[nlocal][1] = buf[n++];
+    lv[nlocal][2] = buf[n++];
+  }
+  return n;
 }
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 4b5570ac2e..461d4e5140 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -31,6 +31,8 @@ class FixLangevin : public Fix {
   int setmask();
   void init();
   void setup(int);
+  //virtual void initial_integrate(int);
+  virtual void post_integrate();
   virtual void post_force(int);
   void post_force_respa(int, int, int);
   virtual void end_of_step();
@@ -46,7 +48,7 @@ class FixLangevin : public Fix {
   int unpack_exchange(int, double *);
 
  protected:
-  int gjfflag,oflag,tallyflag,zeroflag,tbiasflag;
+  int gjfflag,oflag,tallyflag,zeroflag,tbiasflag,hsflag;
   int flangevin_allocated;
   double ascale;
   double t_start,t_stop,t_period,t_target;
@@ -63,6 +65,9 @@ class FixLangevin : public Fix {
   double **flangevin;
   double *tforce;
   double **franprev;
+  double **lv;  //lucas velocity or half-step velocity
+  double **wildcard;
+
   int nvalues;
 
   char *id_temp;

From e38072f365d40a915328b9656b0a27d5ac1ef4ed Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Fri, 19 Jul 2019 13:51:36 -0700
Subject: [PATCH 063/237] added lammps python example

---
 examples/python/gjf_python/argon.lmp       | 886 +++++++++++++++++++++
 examples/python/gjf_python/ff-argon.lmp    |  20 +
 examples/python/gjf_python/gjf.py          | 180 +++++
 examples/python/gjf_python/lammps_tools.py |  78 ++
 4 files changed, 1164 insertions(+)
 create mode 100644 examples/python/gjf_python/argon.lmp
 create mode 100644 examples/python/gjf_python/ff-argon.lmp
 create mode 100644 examples/python/gjf_python/gjf.py
 create mode 100644 examples/python/gjf_python/lammps_tools.py

diff --git a/examples/python/gjf_python/argon.lmp b/examples/python/gjf_python/argon.lmp
new file mode 100644
index 0000000000..00214b4c54
--- /dev/null
+++ b/examples/python/gjf_python/argon.lmp
@@ -0,0 +1,886 @@
+LAMMPS description
+
+     864      atoms    
+       0      bonds    
+       0      angles   
+       0      dihedrals
+       0      impropers
+
+       1      atom types    
+       0      bond types    
+       0      angle types   
+       0      dihedral types
+       0      improper types
+
+
+  0.0000000      32.146000     xlo xhi
+  0.0000000      32.146000     ylo yhi
+  0.0000000      32.146000     zlo zhi
+
+ Atoms
+
+      1      1      1      0.0000000      0.0000000      2.6790000      2.6790000
+      2      2      1      0.0000000      0.0000000      2.6790000      8.0360000
+      3      3      1      0.0000000      0.0000000      2.6790000     13.3940000
+      4      4      1      0.0000000      0.0000000      2.6790000     18.7520000
+      5      5      1      0.0000000      0.0000000      2.6790000     24.1090000
+      6      6      1      0.0000000      0.0000000      2.6790000     29.4670000
+      7      7      1      0.0000000      0.0000000      8.0360000      2.6790000
+      8      8      1      0.0000000      0.0000000      8.0360000      8.0360000
+      9      9      1      0.0000000      0.0000000      8.0360000     13.3940000
+     10     10      1      0.0000000      0.0000000      8.0360000     18.7520000
+     11     11      1      0.0000000      0.0000000      8.0360000     24.1090000
+     12     12      1      0.0000000      0.0000000      8.0360000     29.4670000
+     13     13      1      0.0000000      0.0000000     13.3940000      2.6790000
+     14     14      1      0.0000000      0.0000000     13.3940000      8.0360000
+     15     15      1      0.0000000      0.0000000     13.3940000     13.3940000
+     16     16      1      0.0000000      0.0000000     13.3940000     18.7520000
+     17     17      1      0.0000000      0.0000000     13.3940000     24.1090000
+     18     18      1      0.0000000      0.0000000     13.3940000     29.4670000
+     19     19      1      0.0000000      0.0000000     18.7520000      2.6790000
+     20     20      1      0.0000000      0.0000000     18.7520000      8.0360000
+     21     21      1      0.0000000      0.0000000     18.7520000     13.3940000
+     22     22      1      0.0000000      0.0000000     18.7520000     18.7520000
+     23     23      1      0.0000000      0.0000000     18.7520000     24.1090000
+     24     24      1      0.0000000      0.0000000     18.7520000     29.4670000
+     25     25      1      0.0000000      0.0000000     24.1090000      2.6790000
+     26     26      1      0.0000000      0.0000000     24.1090000      8.0360000
+     27     27      1      0.0000000      0.0000000     24.1090000     13.3940000
+     28     28      1      0.0000000      0.0000000     24.1090000     18.7520000
+     29     29      1      0.0000000      0.0000000     24.1090000     24.1090000
+     30     30      1      0.0000000      0.0000000     24.1090000     29.4670000
+     31     31      1      0.0000000      0.0000000     29.4670000      2.6790000
+     32     32      1      0.0000000      0.0000000     29.4670000      8.0360000
+     33     33      1      0.0000000      0.0000000     29.4670000     13.3940000
+     34     34      1      0.0000000      0.0000000     29.4670000     18.7520000
+     35     35      1      0.0000000      0.0000000     29.4670000     24.1090000
+     36     36      1      0.0000000      0.0000000     29.4670000     29.4670000
+     37     37      1      0.0000000      5.3580000      2.6790000      2.6790000
+     38     38      1      0.0000000      5.3580000      2.6790000      8.0360000
+     39     39      1      0.0000000      5.3580000      2.6790000     13.3940000
+     40     40      1      0.0000000      5.3580000      2.6790000     18.7520000
+     41     41      1      0.0000000      5.3580000      2.6790000     24.1090000
+     42     42      1      0.0000000      5.3580000      2.6790000     29.4670000
+     43     43      1      0.0000000      5.3580000      8.0360000      2.6790000
+     44     44      1      0.0000000      5.3580000      8.0360000      8.0360000
+     45     45      1      0.0000000      5.3580000      8.0360000     13.3940000
+     46     46      1      0.0000000      5.3580000      8.0360000     18.7520000
+     47     47      1      0.0000000      5.3580000      8.0360000     24.1090000
+     48     48      1      0.0000000      5.3580000      8.0360000     29.4670000
+     49     49      1      0.0000000      5.3580000     13.3940000      2.6790000
+     50     50      1      0.0000000      5.3580000     13.3940000      8.0360000
+     51     51      1      0.0000000      5.3580000     13.3940000     13.3940000
+     52     52      1      0.0000000      5.3580000     13.3940000     18.7520000
+     53     53      1      0.0000000      5.3580000     13.3940000     24.1090000
+     54     54      1      0.0000000      5.3580000     13.3940000     29.4670000
+     55     55      1      0.0000000      5.3580000     18.7520000      2.6790000
+     56     56      1      0.0000000      5.3580000     18.7520000      8.0360000
+     57     57      1      0.0000000      5.3580000     18.7520000     13.3940000
+     58     58      1      0.0000000      5.3580000     18.7520000     18.7520000
+     59     59      1      0.0000000      5.3580000     18.7520000     24.1090000
+     60     60      1      0.0000000      5.3580000     18.7520000     29.4670000
+     61     61      1      0.0000000      5.3580000     24.1090000      2.6790000
+     62     62      1      0.0000000      5.3580000     24.1090000      8.0360000
+     63     63      1      0.0000000      5.3580000     24.1090000     13.3940000
+     64     64      1      0.0000000      5.3580000     24.1090000     18.7520000
+     65     65      1      0.0000000      5.3580000     24.1090000     24.1090000
+     66     66      1      0.0000000      5.3580000     24.1090000     29.4670000
+     67     67      1      0.0000000      5.3580000     29.4670000      2.6790000
+     68     68      1      0.0000000      5.3580000     29.4670000      8.0360000
+     69     69      1      0.0000000      5.3580000     29.4670000     13.3940000
+     70     70      1      0.0000000      5.3580000     29.4670000     18.7520000
+     71     71      1      0.0000000      5.3580000     29.4670000     24.1090000
+     72     72      1      0.0000000      5.3580000     29.4670000     29.4670000
+     73     73      1      0.0000000     10.7150000      2.6790000      2.6790000
+     74     74      1      0.0000000     10.7150000      2.6790000      8.0360000
+     75     75      1      0.0000000     10.7150000      2.6790000     13.3940000
+     76     76      1      0.0000000     10.7150000      2.6790000     18.7520000
+     77     77      1      0.0000000     10.7150000      2.6790000     24.1090000
+     78     78      1      0.0000000     10.7150000      2.6790000     29.4670000
+     79     79      1      0.0000000     10.7150000      8.0360000      2.6790000
+     80     80      1      0.0000000     10.7150000      8.0360000      8.0360000
+     81     81      1      0.0000000     10.7150000      8.0360000     13.3940000
+     82     82      1      0.0000000     10.7150000      8.0360000     18.7520000
+     83     83      1      0.0000000     10.7150000      8.0360000     24.1090000
+     84     84      1      0.0000000     10.7150000      8.0360000     29.4670000
+     85     85      1      0.0000000     10.7150000     13.3940000      2.6790000
+     86     86      1      0.0000000     10.7150000     13.3940000      8.0360000
+     87     87      1      0.0000000     10.7150000     13.3940000     13.3940000
+     88     88      1      0.0000000     10.7150000     13.3940000     18.7520000
+     89     89      1      0.0000000     10.7150000     13.3940000     24.1090000
+     90     90      1      0.0000000     10.7150000     13.3940000     29.4670000
+     91     91      1      0.0000000     10.7150000     18.7520000      2.6790000
+     92     92      1      0.0000000     10.7150000     18.7520000      8.0360000
+     93     93      1      0.0000000     10.7150000     18.7520000     13.3940000
+     94     94      1      0.0000000     10.7150000     18.7520000     18.7520000
+     95     95      1      0.0000000     10.7150000     18.7520000     24.1090000
+     96     96      1      0.0000000     10.7150000     18.7520000     29.4670000
+     97     97      1      0.0000000     10.7150000     24.1090000      2.6790000
+     98     98      1      0.0000000     10.7150000     24.1090000      8.0360000
+     99     99      1      0.0000000     10.7150000     24.1090000     13.3940000
+    100    100      1      0.0000000     10.7150000     24.1090000     18.7520000
+    101    101      1      0.0000000     10.7150000     24.1090000     24.1090000
+    102    102      1      0.0000000     10.7150000     24.1090000     29.4670000
+    103    103      1      0.0000000     10.7150000     29.4670000      2.6790000
+    104    104      1      0.0000000     10.7150000     29.4670000      8.0360000
+    105    105      1      0.0000000     10.7150000     29.4670000     13.3940000
+    106    106      1      0.0000000     10.7150000     29.4670000     18.7520000
+    107    107      1      0.0000000     10.7150000     29.4670000     24.1090000
+    108    108      1      0.0000000     10.7150000     29.4670000     29.4670000
+    109    109      1      0.0000000     16.0730000      2.6790000      2.6790000
+    110    110      1      0.0000000     16.0730000      2.6790000      8.0360000
+    111    111      1      0.0000000     16.0730000      2.6790000     13.3940000
+    112    112      1      0.0000000     16.0730000      2.6790000     18.7520000
+    113    113      1      0.0000000     16.0730000      2.6790000     24.1090000
+    114    114      1      0.0000000     16.0730000      2.6790000     29.4670000
+    115    115      1      0.0000000     16.0730000      8.0360000      2.6790000
+    116    116      1      0.0000000     16.0730000      8.0360000      8.0360000
+    117    117      1      0.0000000     16.0730000      8.0360000     13.3940000
+    118    118      1      0.0000000     16.0730000      8.0360000     18.7520000
+    119    119      1      0.0000000     16.0730000      8.0360000     24.1090000
+    120    120      1      0.0000000     16.0730000      8.0360000     29.4670000
+    121    121      1      0.0000000     16.0730000     13.3940000      2.6790000
+    122    122      1      0.0000000     16.0730000     13.3940000      8.0360000
+    123    123      1      0.0000000     16.0730000     13.3940000     13.3940000
+    124    124      1      0.0000000     16.0730000     13.3940000     18.7520000
+    125    125      1      0.0000000     16.0730000     13.3940000     24.1090000
+    126    126      1      0.0000000     16.0730000     13.3940000     29.4670000
+    127    127      1      0.0000000     16.0730000     18.7520000      2.6790000
+    128    128      1      0.0000000     16.0730000     18.7520000      8.0360000
+    129    129      1      0.0000000     16.0730000     18.7520000     13.3940000
+    130    130      1      0.0000000     16.0730000     18.7520000     18.7520000
+    131    131      1      0.0000000     16.0730000     18.7520000     24.1090000
+    132    132      1      0.0000000     16.0730000     18.7520000     29.4670000
+    133    133      1      0.0000000     16.0730000     24.1090000      2.6790000
+    134    134      1      0.0000000     16.0730000     24.1090000      8.0360000
+    135    135      1      0.0000000     16.0730000     24.1090000     13.3940000
+    136    136      1      0.0000000     16.0730000     24.1090000     18.7520000
+    137    137      1      0.0000000     16.0730000     24.1090000     24.1090000
+    138    138      1      0.0000000     16.0730000     24.1090000     29.4670000
+    139    139      1      0.0000000     16.0730000     29.4670000      2.6790000
+    140    140      1      0.0000000     16.0730000     29.4670000      8.0360000
+    141    141      1      0.0000000     16.0730000     29.4670000     13.3940000
+    142    142      1      0.0000000     16.0730000     29.4670000     18.7520000
+    143    143      1      0.0000000     16.0730000     29.4670000     24.1090000
+    144    144      1      0.0000000     16.0730000     29.4670000     29.4670000
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+    725    725      1      0.0000000     10.7150000      5.3580000     26.7880000
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+    769    769      1      0.0000000     16.0730000     16.0730000      5.3580000
+    770    770      1      0.0000000     16.0730000     16.0730000     10.7150000
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+    776    776      1      0.0000000     16.0730000     21.4310000     10.7150000
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+    778    778      1      0.0000000     16.0730000     21.4310000     21.4310000
+    779    779      1      0.0000000     16.0730000     21.4310000     26.7880000
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+    808    808      1      0.0000000     21.4310000     16.0730000     21.4310000
+    809    809      1      0.0000000     21.4310000     16.0730000     26.7880000
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+    832    832      1      0.0000000     26.7880000      5.3580000     21.4310000
+    833    833      1      0.0000000     26.7880000      5.3580000     26.7880000
+    834    834      1      0.0000000     26.7880000      5.3580000     32.1460000
+    835    835      1      0.0000000     26.7880000     10.7150000      5.3580000
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+    837    837      1      0.0000000     26.7880000     10.7150000     16.0730000
+    838    838      1      0.0000000     26.7880000     10.7150000     21.4310000
+    839    839      1      0.0000000     26.7880000     10.7150000     26.7880000
+    840    840      1      0.0000000     26.7880000     10.7150000     32.1460000
+    841    841      1      0.0000000     26.7880000     16.0730000      5.3580000
+    842    842      1      0.0000000     26.7880000     16.0730000     10.7150000
+    843    843      1      0.0000000     26.7880000     16.0730000     16.0730000
+    844    844      1      0.0000000     26.7880000     16.0730000     21.4310000
+    845    845      1      0.0000000     26.7880000     16.0730000     26.7880000
+    846    846      1      0.0000000     26.7880000     16.0730000     32.1460000
+    847    847      1      0.0000000     26.7880000     21.4310000      5.3580000
+    848    848      1      0.0000000     26.7880000     21.4310000     10.7150000
+    849    849      1      0.0000000     26.7880000     21.4310000     16.0730000
+    850    850      1      0.0000000     26.7880000     21.4310000     21.4310000
+    851    851      1      0.0000000     26.7880000     21.4310000     26.7880000
+    852    852      1      0.0000000     26.7880000     21.4310000     32.1460000
+    853    853      1      0.0000000     26.7880000     26.7880000      5.3580000
+    854    854      1      0.0000000     26.7880000     26.7880000     10.7150000
+    855    855      1      0.0000000     26.7880000     26.7880000     16.0730000
+    856    856      1      0.0000000     26.7880000     26.7880000     21.4310000
+    857    857      1      0.0000000     26.7880000     26.7880000     26.7880000
+    858    858      1      0.0000000     26.7880000     26.7880000     32.1460000
+    859    859      1      0.0000000     26.7880000     32.1460000      5.3580000
+    860    860      1      0.0000000     26.7880000     32.1460000     10.7150000
+    861    861      1      0.0000000     26.7880000     32.1460000     16.0730000
+    862    862      1      0.0000000     26.7880000     32.1460000     21.4310000
+    863    863      1      0.0000000     26.7880000     32.1460000     26.7880000
+    864    864      1      0.0000000     26.7880000     32.1460000     32.1460000
+
diff --git a/examples/python/gjf_python/ff-argon.lmp b/examples/python/gjf_python/ff-argon.lmp
new file mode 100644
index 0000000000..b6f7bc931a
--- /dev/null
+++ b/examples/python/gjf_python/ff-argon.lmp
@@ -0,0 +1,20 @@
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Ar equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Ar}      39.903
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      lj/cubic
+pair_coeff      * * 0.0102701 3.42
+
diff --git a/examples/python/gjf_python/gjf.py b/examples/python/gjf_python/gjf.py
new file mode 100644
index 0000000000..37fc28bb79
--- /dev/null
+++ b/examples/python/gjf_python/gjf.py
@@ -0,0 +1,180 @@
+"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019"""
+
+from mpi4py import MPI
+from lammps import lammps
+import lammps_tools as lt
+import numpy as np
+
+comm = MPI.COMM_WORLD
+rank = comm.Get_rank()
+
+""" LAMMPS  VARIABLES """
+
+# new file or restart
+run_no = 0
+
+# data files
+infile = "argon.lmp"
+restart_file = "final_restart.{}".format(run_no)
+ff_file = "ff-argon.lmp"
+outfile = "output.dat"
+
+# write final_restart
+write_final_restart = False
+
+# random numbers
+seed0 = 2357
+seed1 = 26588
+seed2 = 10669
+
+# MD Parameters
+# number of steps
+nsteps = 50000
+# timestep
+# dt = 0.001
+# starting simulation temp
+temp_start = 10
+# final simulation temp
+temp_final = 10
+# relaxation time
+trel = 1
+# trajectory frequency
+ntraj = 0
+
+# Ensemble 0 = GJF u, 1 = GJF v, 2 = Nose-Hoover, 3 = Langevin, 4 = BDP (Currently all NVT)
+ensemble = 0
+
+# Output Parameters
+nthermo = 200
+nout = int(nsteps / nthermo)  # Important
+
+# output to screen and log file?
+lammps_output = False
+# Lammps Thermo
+thermo = False
+
+python_output = True
+
+# Write output to file?
+write_output = False
+
+if write_output is True:
+    data = open("{}".format(outfile), "w")
+
+if python_output is True:
+    if rank == 0:
+        print("dt, temp, ke, fke, pe, fpe")
+
+for j in range(20):
+
+    # timestep
+    dt = 0.005*(j+1)
+
+    if lammps_output is True:
+        lmp = lammps()
+    else:
+        lmp = lammps(cmdargs=["-screen", "none", "-log", "none"])
+
+    lmp.command("atom_style full")
+    lmp.command("units metal")
+    lmp.command("processors * * *")
+    lmp.command("neighbor 1 bin")
+    lmp.command("boundary p p p")
+
+    if run_no is 0:
+        lmp.command("read_data {}".format(infile))
+    else:
+        lmp.command("read_restart final_restart".format(run_no-1))
+
+    if thermo is True:
+        lmp.command("thermo_style custom time temp  pe ke press vol  cpu")
+        lmp.command("thermo {}".format(nthermo))
+        lmp.command("thermo_modify flush yes")
+
+    lmp.file("{}".format(ff_file))
+    lmp.command("timestep {}".format(dt))
+
+    # get_per_atom_compute example with dim of two and within a group
+    # lmp.command("region rand block 5 20 5 20 5 20")
+    # lmp.command("group rand region rand")
+    # lmp.command("compute x rand property/atom x y")
+    # test = get_per_atom_compute(comm, lmp, "x", 2, group="rand")
+
+    lmp.command("compute ke all ke/atom")
+
+    lmp.command("compute pe all pe")
+
+    if ntraj != 0:
+        lmp.command("dump 1 all dcd {} trajectory.dcd".format(ntraj))
+        lmp.command("dump_modify 1 unwrap yes")
+
+    if run_no == 0:
+        lmp.command("velocity all create {} {} mom yes dist gaussian".format(temp_start, seed0))
+    lmp.command("fix nve all nve")
+
+    if ensemble == 0:
+        # gjf u
+        lmp.command("fix lang all langevin {} {} {} {} gjf yes halfstep yes".format(
+            temp_start, temp_final, trel, seed1))
+    elif ensemble == 1:
+        # gjf v
+        lmp.command("fix lang all langevin {} {} {} {} gjf yes".format(
+            temp_start, temp_final, trel, seed1))
+    elif ensemble == 2:
+        # NH
+        lmp.command("fix nvt all nvt temp {} {} {}".format(
+            temp_start, temp_final, trel))
+    elif ensemble == 3:
+        # lang
+        lmp.command("fix lang all langevin {} {} {} {} tally yes zero yes".format(
+            temp_start, temp_final, trel, seed1))
+    elif ensemble == 4:
+        # BDP
+        lmp.command("fix stoch all temp/csvr {} {} {} {}".format(
+            temp_start, temp_final, trel, seed1))
+
+    natoms = lmp.extract_global("natoms", 0)
+    nlocal = lmp.extract_global("nlocal", 0)
+    ke_sum = lt.get_per_atom_compute(comm, lmp, "ke")
+    ke_2 = ke_sum**2
+    pe_sum = 0
+    pe_2 = 0
+    temp_sum = 0
+
+    for i in range(nout):
+        nlocal = lmp.extract_global("nlocal", 0)
+        lmp.command("run {} pre no post no".format(nthermo))
+        temp = lmp.extract_compute("thermo_temp", 0, 0)
+        ke = lt.get_per_atom_compute(comm, lmp, "ke")
+        pe = lmp.extract_compute("pe", 0, 0)
+        ke_sum += ke
+        ke_2 += ke**2
+        pe_sum += pe
+        pe_2 += pe**2
+        temp_sum += temp
+
+        if python_output is True:
+            if rank == 0:
+                print("Time: {:.6f}, Temp: {:.6f}, KE: {:.6f}, PE: {:.6f}".format(
+                    i*nthermo*dt, temp, ke.sum(), pe))
+
+    if write_final_restart is True:
+        lmp.command("write_restart {}".format(restart_file))
+
+    if rank == 0:
+        ke = ke_sum.sum() / (nout + 1)
+        fke = (np.sqrt((ke_2 - ke_sum ** 2 / (nout + 1)) / (nout + 1))).sum()
+        pe = pe_sum / nout
+        fpe = np.sqrt((pe_2 - pe_sum ** 2 / nout) / nout)
+        temp = temp_sum / nout
+
+        if python_output is True:
+            print(dt, temp, ke, fke, pe, fpe)
+
+        if write_output is True:
+            data.write("{:.6f} {:.6f} {:.6f} {:.6f} {:.6f} {:.6f}\n".format(
+                dt, temp, ke, fke, pe, fpe))
+            data.flush()
+
+if write_output is True:
+    data.close()
diff --git a/examples/python/gjf_python/lammps_tools.py b/examples/python/gjf_python/lammps_tools.py
new file mode 100644
index 0000000000..f9f25eaa28
--- /dev/null
+++ b/examples/python/gjf_python/lammps_tools.py
@@ -0,0 +1,78 @@
+"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019"""
+
+from mpi4py import MPI
+import numpy as np
+import ctypes as ctypes
+
+""" USEFULL LAMMPS FUNCTION """
+
+
+def get_nlocal(lmp):
+
+    nlocal = lmp.extract_global("nlocal", 0)
+
+    return nlocal
+
+
+def get_aid(lmp, group=None):
+
+    if group is None:
+        c_aid = lmp.extract_atom("id", 0)
+        ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_int32 * get_nlocal(lmp)))
+        aid = np.frombuffer(ptr.contents, dtype=np.int32)
+    else:
+        try:
+            c_aid = lmp.extract_variable("aid", group, 1)
+            ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_double * get_nlocal(lmp)))
+            aid = np.frombuffer(ptr.contents, dtype=np.double)
+        except ValueError:
+            lmp.command("variable aid atom id")
+            aid = get_aid(lmp, group)
+
+    return aid
+
+
+def get_per_atom_compute(comm, lmp, name, dim=1, dtype="double", group=None):
+    laid = get_aid(lmp, group)
+    nlocal = get_nlocal(lmp)
+    ngroup = comm.allgather(laid)
+    type = dim
+    if dim > 1:
+        type = 2
+    for array in ngroup:
+        try:
+            aid = np.concatenate((aid, array))
+        except UnboundLocalError:
+            aid = array
+    if dtype == "double":
+        mem_type = ctypes.c_double
+    elif dtype == "integer":
+        mem_type = ctypes.c_int
+    elif dtype == "bigint":
+        mem_type = ctypes.c_int32
+    else:
+        print("{} not implemented".format(dtype))
+        return
+
+    tmp = lmp.extract_compute(name, 1, type)
+    if type == 1:
+        ptr = ctypes.cast(tmp, ctypes.POINTER(mem_type * nlocal))
+    else:
+        ptr = ctypes.cast(tmp[0], ctypes.POINTER(mem_type * nlocal * dim))
+    lcompute = comm.allgather(np.frombuffer(ptr.contents).reshape((-1, dim)))
+    for array in lcompute:
+        try:
+            compute = np.concatenate((compute, array))
+        except UnboundLocalError:
+            compute = array
+
+    aid = np.expand_dims(aid, axis=1)
+
+    compute = np.concatenate((aid, compute), axis=-1)
+    compute = compute[compute[..., 0] != 0]
+    compute = compute[compute[..., 0].argsort()][..., 1:]
+
+    if dim == 1:
+        compute = np.squeeze(compute, axis=-1)
+
+    return compute
\ No newline at end of file

From e0454ce5809dac84d953d4ea1349546d6ce6c9c4 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Fri, 19 Jul 2019 17:21:01 -0700
Subject: [PATCH 064/237] updated gjf in fix_langevin

---
 src/fix_langevin.cpp | 39 +++++++++++----------------------------
 src/fix_langevin.h   |  2 +-
 2 files changed, 12 insertions(+), 29 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 0db60c14cf..e530a4615d 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -174,11 +174,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   // no need to set peratom_flag, b/c data is for internal use only
 
   if (gjfflag) {
-    int mem = 6*atom->nmax*sizeof(double);
-    if (hsflag) mem += 3*atom->nmax*sizeof(double);
-
-    comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
-    comm->maxexchange_fix += MAX(1000, mem);
+    //int mem = 6*atom->nmax*sizeof(double);
+    //if (hsflag) mem += 3*atom->nmax*sizeof(double);
+//
+    //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
+    //comm->maxexchange_fix += MAX(1000, mem);
 
     nvalues = 3;
     grow_arrays(atom->nmax);
@@ -230,7 +230,6 @@ FixLangevin::~FixLangevin()
 int FixLangevin::setmask()
 {
   int mask = 0;
-  //if (gjfflag) mask |= INITIAL_INTEGRATE;
   if (gjfflag) mask |= POST_INTEGRATE;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
@@ -319,35 +318,19 @@ void FixLangevin::setup(int vflag)
     post_force_respa(vflag,nlevels_respa-1,0);
     ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
   }
-  if (gjfflag && hsflag) {
+  if (gjfflag) {
 
-    double dt = update->dt;
 
     // update v of atoms in group
-
-    double **v = atom->v;
-    double *rmass = atom->rmass;
-    int *type = atom->type;
+    double ** v = atom->v;
+    double **f = atom->f;
     int nlocal = atom->nlocal;
     if (igroup == atom->firstgroup) nlocal = atom->nfirst;
 
-    double boltz = force->boltz;
-    double mvv2e = force->mvv2e;
-    double ftm2v = force->ftm2v;
-
-    double gamma2;
-
     for (int i = 0; i < nlocal; i++) {
-      if (rmass) {
-        gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
-        gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
-      } else {
-        gamma2 = gfactor2[type[i]] * tsqrt;
-      }
-
-      franprev[i][0] = gamma2*random->gaussian();
-      franprev[i][1] = gamma2*random->gaussian();
-      franprev[i][2] = gamma2*random->gaussian();
+      f[i][0] = wildcard[i][0];
+      f[i][1] = wildcard[i][1];
+      f[i][2] = wildcard[i][2];
       wildcard[i][0] = v[i][0];
       wildcard[i][1] = v[i][1];
       wildcard[i][2] = v[i][2];
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 461d4e5140..888734de04 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -65,7 +65,7 @@ class FixLangevin : public Fix {
   double **flangevin;
   double *tforce;
   double **franprev;
-  double **lv;  //lucas velocity or half-step velocity
+  double **lv;  //2GJ velocity or half-step velocity
   double **wildcard;
 
   int nvalues;

From f4da63287042207967a76897717eb3712925ff32 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Mon, 22 Jul 2019 13:48:02 -0700
Subject: [PATCH 065/237] recent change to gjf tally (not working)

---
 examples/gjf/out.argon        | 249 ----------------------------------
 examples/gjf/trajectory.0.dcd | Bin 439092 -> 0 bytes
 src/fix_langevin.cpp          |   7 +-
 3 files changed, 6 insertions(+), 250 deletions(-)
 delete mode 100644 examples/gjf/out.argon
 delete mode 100644 examples/gjf/trajectory.0.dcd

diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon
deleted file mode 100644
index 8dda569157..0000000000
--- a/examples/gjf/out.argon
+++ /dev/null
@@ -1,249 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Reading data file ...
-  orthogonal box = (0 0 0) to (32.146 32.146 32.146)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  864 atoms
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:   0          0          0         
-  special bond factors coul: 0          0          0         
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-Setting up the ensembles
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-Doing Molecular dynamics
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.94072
-  ghost atom cutoff = 6.94072
-  binsize = 3.47036, bins = 10 10 10
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.12
-Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes
-Time Temp PotEng TotEng Press Volume CPU 
-           0           10   -56.207655    -55.09214    33.340921    33218.561            0 
-          24    10.156356   -55.092888   -53.959932    339.40964    33218.561  0.082175482 
-          48    9.6121006    -55.07262   -54.000376    344.56765    33218.561   0.19529325 
-          72    9.8187467    -55.16687   -54.071574    318.85979    33218.561   0.29643488 
-          96    9.5421385   -55.151229   -54.086789     322.8842    33218.561   0.38801357 
-         120    10.295035    -55.12919   -53.980763    332.00171    33218.561   0.47607262 
-         144    10.331608    -55.09907   -53.946563    339.28896    33218.561   0.57389224 
-         168    10.154698   -55.058246   -53.925475    349.03253    33218.561   0.65481471 
-         192     9.858198   -55.127583   -54.027886    330.09298    33218.561   0.74437734 
-         216    9.6658918    -55.10812   -54.029875    334.28383    33218.561    0.8278495 
-         240    9.6801591   -55.102386    -54.02255    336.27242    33218.561   0.91167379 
-         264    10.685658   -55.046238   -53.854237     355.0448    33218.561    1.0023789 
-         288    10.387727    -55.08427   -53.925504    343.87247    33218.561    1.0960371 
-         312    10.231132   -55.120428    -53.97913    333.22463    33218.561    1.2382998 
-         336     10.20896   -55.075142   -53.936317    344.88438    33218.561    1.3420489 
-         360    9.7876538   -55.165008    -54.07318    319.14962    33218.561      1.42782 
-         384    9.9872551    -55.13881   -54.024717    327.82471    33218.561    1.5417666 
-         408    9.5362734   -55.063733   -53.999947    346.50545    33218.561    1.6328366 
-         432    10.262638   -55.126608   -53.981796    332.16342    33218.561    1.7242996 
-         456    9.9228239   -55.122119   -54.015214    332.26261    33218.561    1.8124888 
-         480    9.7026324    -55.17057   -54.088227    317.84818    33218.561     1.900233 
-         504    10.028762   -55.082465   -53.963741    343.04257    33218.561     1.989605 
-         528    9.8227851   -55.121222   -54.025476    332.42857    33218.561    2.0708802 
-         552    10.208672   -55.100242   -53.961449    338.68109    33218.561    2.1527217 
-         576    10.180849   -55.124065   -53.988376    331.29516    33218.561     2.238126 
-         600    9.6467252   -55.119533   -54.043427    332.43109    33218.561     2.323443 
-         624    10.041885   -55.173802   -54.053614    318.48579    33218.561    2.4046151 
-         648    10.151597   -55.111725   -53.979299    334.66227    33218.561    2.4902161 
-         672    9.7719111   -55.060111   -53.970039    348.55249    33218.561    2.5800372 
-         696    10.476688   -55.088109   -53.919419    342.94922    33218.561    2.6731395 
-         720    10.517805   -55.113604   -53.940327    335.47342    33218.561     2.760651 
-         744    10.006466   -55.045085   -53.928848    353.53813    33218.561    2.8537894 
-         768    10.201492   -55.081598   -53.943606     343.3206    33218.561    2.9404115 
-         792    10.117738   -55.077806   -53.949157    345.31093    33218.561     3.030765 
-         816    10.362288    -55.11635   -53.960421     333.9045    33218.561    3.1177356 
-         840    10.204164   -55.097619   -53.959329    338.82717    33218.561    3.2091886 
-         864    10.147722   -55.101372   -53.969378    338.19682    33218.561    3.3003742 
-         888    9.9265037   -55.111394   -54.004077    334.08116    33218.561     3.395341 
-         912    10.206403   -55.132181   -53.993642    328.89904    33218.561    3.4882881 
-         936     10.28639   -55.093317   -53.945855    340.61244    33218.561    3.5764735 
-         960    9.8028822   -55.078802   -53.985276     343.5904    33218.561    3.7056267 
-         984    10.492755   -55.121321   -53.950839    334.62697    33218.561    3.8055611 
-        1008    10.621569   -55.088588   -53.903736    343.33166    33218.561    3.9144807 
-        1032    10.006729   -55.113459   -53.997193    334.43025    33218.561    4.0189888 
-        1056    10.099853   -55.068035   -53.941381    347.42158    33218.561    4.1391664 
-        1080    10.254232   -55.066685    -53.92281    347.15777    33218.561    4.2443953 
-        1104    9.9495142    -55.13686   -54.026977    327.63107    33218.561    4.3368342 
-        1128    10.377108    -55.08846   -53.930878    344.13083    33218.561    4.4287748 
-        1152    10.036981   -55.114643   -53.995003    334.88053    33218.561     4.526868 
-        1176    10.144779   -55.097125   -53.965459      339.698    33218.561    4.6614049 
-        1200    10.075844    -55.14695   -54.022974    326.05911    33218.561     4.799835 
-        1224    10.183695   -55.121716    -53.98571    332.75772    33218.561    4.8908897 
-        1248    10.581369   -55.027954   -53.847587    359.06251    33218.561    4.9839788 
-        1272    10.158269   -55.105173   -53.972003    337.52964    33218.561    5.0918646 
-        1296    9.8776072   -55.064085   -53.962223    347.15648    33218.561    5.2291209 
-        1320     10.38161   -55.118366   -53.960282    335.17767    33218.561    5.3570446 
-        1344    9.9528146   -55.141937   -54.031685    326.27117    33218.561    5.4584705 
-        1368    9.8024326   -55.117808   -54.024332    332.99835    33218.561    5.5557818 
-        1392     10.35447   -55.110235   -53.955179    336.80412    33218.561    5.6467392 
-        1416    10.199061   -55.105641    -53.96792    337.36785    33218.561    5.7476527 
-        1440    9.6868779   -55.087316    -54.00673     340.9166    33218.561    5.8432207 
-        1464    10.093238   -55.049436    -53.92352    352.27563    33218.561    5.9471521 
-        1488    9.7578808   -55.123935   -54.035429    329.93926    33218.561    6.0495014 
-        1512    10.099979   -55.205426   -54.078758    309.26166    33218.561    6.1612976 
-        1536    10.172944   -55.087106   -53.952299    342.93395    33218.561    6.2506202 
-        1560     10.51771   -55.107635   -53.934369     340.1967    33218.561    6.3379856 
-        1584    10.044994   -55.101362   -53.980828    339.03163    33218.561    6.4362567 
-        1608     9.624758   -55.146246    -54.07259    324.32486    33218.561    6.5385845 
-        1632    9.9135215   -55.097278    -53.99141    338.69162    33218.561    6.6452786 
-        1656     9.863681   -55.070523   -53.970214    345.84608    33218.561    6.7518212 
-        1680    10.138513   -55.127065   -53.996099    330.40757    33218.561    6.8775188 
-        1704    10.382237   -55.070572   -53.912417      347.074    33218.561    7.0126448 
-        1728     10.72487   -55.081147   -53.884771    345.83623    33218.561    7.1384216 
-        1752     9.829431   -55.131041   -54.034553    328.57652    33218.561    7.2616419 
-        1776    9.9135662   -55.100556   -53.994682    336.52238    33218.561    7.4193201 
-        1800     10.41873   -55.097116   -53.934891    340.24798    33218.561    7.5570544 
-        1824    10.151782    -55.03231   -53.899864     357.3654    33218.561    7.6872905 
-        1848     10.42307   -55.043808   -53.881099    355.71677    33218.561    7.7933885 
-        1872    10.276862   -55.085016   -53.938616    344.46273    33218.561    7.8887472 
-        1896    9.7681373   -55.146507   -54.056857    324.84323    33218.561    7.9977923 
-        1920    9.6624824   -55.103214   -54.025349    336.06397    33218.561     8.090235 
-        1944    10.153504   -55.049175   -53.916536    352.36339    33218.561    8.1923703 
-        1968    10.191954   -55.098741   -53.961813     338.8667    33218.561    8.3320906 
-        1992      9.92167   -55.117079   -54.010302    332.96497    33218.561    8.4774437 
-        2016    9.5737281   -55.091141   -54.023178    339.41837    33218.561    8.6149527 
-        2040    10.600908   -55.092717    -53.91017    342.71852    33218.561    8.7639523 
-        2064    9.9214513   -55.099904   -53.993151    337.46799    33218.561     8.898087 
-        2088    9.9256258   -55.082224   -53.975005    342.85042    33218.561    9.0130784 
-        2112    10.345379   -55.112923    -53.95888    335.81471    33218.561    9.1422766 
-        2136    9.8876649   -55.079254    -53.97627    343.05764    33218.561    9.2885707 
-        2160     10.04492   -55.074876    -53.95435    344.82419    33218.561    9.3876103 
-        2184    10.028705   -55.063961   -53.945244    347.70549    33218.561     9.500967 
-        2208    10.412572   -55.136316   -53.974778     329.8188    33218.561    9.5900362 
-        2232    10.404205    -55.09913   -53.938525    339.77542    33218.561    9.7048353 
-        2256    9.5694135   -55.139021   -54.071538    326.37473    33218.561    9.8045958 
-        2280    10.244745   -55.134529   -53.991713    329.19392    33218.561    9.8968908 
-        2304    9.9129922   -55.116192   -54.010382    333.14326    33218.561    9.9818651 
-        2328    10.167027    -55.08241   -53.948263    343.08135    33218.561    10.068683 
-        2352    10.262045   -55.144327   -53.999581    327.40876    33218.561    10.155937 
-        2376    10.520934   -55.073147   -53.899521     347.6998    33218.561    10.246316 
-        2400    9.9628692   -55.122001   -54.010628    331.25369    33218.561    10.336833 
-        2424    10.565531   -55.157113   -53.978512    325.14897    33218.561    10.452039 
-        2448     10.03709   -55.096409   -53.976756    338.29607    33218.561    10.537936 
-        2472     9.384311   -55.141821   -54.094987    324.23247    33218.561    10.628689 
-        2496    9.8019362   -55.105685   -54.012264    335.97239    33218.561    10.717287 
-        2520     10.31114   -55.078831   -53.928608    345.42395    33218.561    10.818756 
-        2544    10.407237   -55.148382   -53.987439    325.94421    33218.561    10.910801 
-        2568    10.257967   -55.041348   -53.897056    355.73261    33218.561    11.004221 
-        2592    9.8425807   -55.139428   -54.041474    328.28096    33218.561    11.101295 
-        2616    10.140697   -55.100238   -53.969028    338.76319    33218.561    11.192211 
-        2640    9.7102818   -55.136288   -54.053091     326.7053    33218.561    11.280277 
-        2664    10.120372   -55.128779   -53.999836    330.71707    33218.561    11.369001 
-        2688    10.232537   -55.120614   -53.979159    333.35087    33218.561    11.464652 
-        2712    10.032526   -55.094761   -53.975618    339.97984    33218.561    11.559387 
-        2736       9.8791   -55.121998    -54.01997    332.32556    33218.561    11.649679 
-        2760     9.891483   -55.120919   -54.017509    331.32614    33218.561    11.742604 
-        2784    10.201053   -55.165525   -54.027582    320.39272    33218.561     11.85274 
-        2808    10.238648   -55.096449   -53.954312    340.06316    33218.561    11.939782 
-        2832    9.8692851   -55.068632   -53.967699    346.77535    33218.561    12.036655 
-        2856    10.179976   -55.128413   -53.992822     331.5662    33218.561    12.123227 
-        2880    9.7656315     -55.1468   -54.057429    324.02612    33218.561    12.213117 
-        2904    9.7991628   -55.049191    -53.95608    352.45738    33218.561    12.326761 
-        2928    10.581767   -55.093293   -53.912881    341.37292    33218.561    12.417633 
-        2952    10.546144    -55.07452   -53.898081    347.02025    33218.561     12.52701 
-        2976    9.8306008    -55.14762   -54.051002    323.45715    33218.561    12.633522 
-        3000    10.033532   -55.076433   -53.957178    345.36812    33218.561     12.72627 
-        3024    10.046266   -55.085775   -53.965099    342.47786    33218.561    12.816242 
-        3048    10.176777   -55.133013   -53.997778    329.04144    33218.561    12.903175 
-        3072    9.9778064   -55.143787   -54.030748    326.75284    33218.561    13.014329 
-        3096    10.516223   -55.110144   -53.937043      336.802    33218.561    13.104673 
-        3120    9.6561157   -55.138699   -54.061544     325.6652    33218.561    13.207371 
-        3144    10.237043   -55.060968    -53.91901    349.44011    33218.561    13.303442 
-        3168    9.9704264   -55.123073   -54.010857    332.19725    33218.561    13.391877 
-        3192    10.493307   -55.144402   -53.973858    327.15485    33218.561    13.482857 
-        3216    10.022171   -55.141782   -54.023794    326.08249    33218.561    13.574484 
-        3240    9.6957248   -55.137865   -54.056292    326.04858    33218.561    13.671408 
-        3264    9.9685299   -55.124301   -54.012297     331.9015    33218.561    13.760186 
-        3288    10.413707   -55.153604    -53.99194    324.32939    33218.561    13.877604 
-        3312    10.022953   -55.103422   -53.985346    337.52066    33218.561    13.977562 
-        3336    10.044478   -55.110297    -53.98982    334.48379    33218.561    14.065563 
-        3360    9.8593734   -55.130623   -54.030795    327.71748    33218.561     14.15952 
-        3384    9.9269422   -55.107979   -54.000613    335.18173    33218.561    14.258064 
-        3408    10.288049   -55.092276   -53.944629    340.71484    33218.561     14.36211 
-        3432    9.9702156    -55.08732   -53.975128    341.72171    33218.561    14.452123 
-        3456    10.246178   -55.091669   -53.948692    341.62844    33218.561    14.555775 
-        3480    10.559292   -55.086917   -53.909012    343.70626    33218.561    14.645718 
-        3504    10.652207   -55.050897   -53.862628    354.46979    33218.561    14.797422 
-        3528    9.9835266     -55.0557   -53.942023    350.74747    33218.561    14.895716 
-        3552    10.240934   -55.123217   -53.980825    332.26434    33218.561    15.023796 
-        3576    10.406519   -55.093536   -53.932674    341.54029    33218.561    15.203252 
-        3600    10.406733   -55.095168   -53.934282    341.22192    33218.561    15.303986 
-        3624    9.9877484   -55.154231   -54.040083    323.55633    33218.561    15.398883 
-        3648    10.391829   -55.110208   -53.950984    337.09219    33218.561     15.49042 
-        3672    10.368995   -55.069591   -53.912914    346.82649    33218.561    15.582259 
-        3696    10.362939   -55.109012   -53.953011    337.32216    33218.561    15.679316 
-        3720    10.465254   -55.136214   -53.968799    331.22288    33218.561    15.773303 
-        3744    9.8238226    -55.10114   -54.005278    338.12616    33218.561     15.86905 
-        3768    10.205504   -55.101263   -53.962824    339.04196    33218.561    15.960072 
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diff --git a/examples/gjf/trajectory.0.dcd b/examples/gjf/trajectory.0.dcd
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diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index e530a4615d..3aa8a8e6ff 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -659,11 +659,16 @@ void FixLangevin::post_force_templated()
       f[i][2] += fdrag[2] + fran[2];
 
       if (Tp_TALLY) {
-        if (Tp_GJF){
+        if (Tp_GJF && update->ntimestep != update->beginstep){
           fdrag[0] = gamma1*gjffac*v[i][0];
           fdrag[1] = gamma1*gjffac*v[i][1];
           fdrag[2] = gamma1*gjffac*v[i][2];
         }
+        else if (Tp_GJF && update->ntimestep == update->beginstep){
+          fdrag[0] = 0.0;
+          fdrag[1] = 0.0;
+          fdrag[2] = 0.0;
+        }
         flangevin[i][0] = fdrag[0] + fran[0];
         flangevin[i][1] = fdrag[1] + fran[1];
         flangevin[i][2] = fdrag[2] + fran[2];

From 3ae8d5ea702eae92d1645608b2e75abcb119fcc6 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Tue, 23 Jul 2019 18:41:31 -0700
Subject: [PATCH 066/237] debugging gjf tally

---
 src/fix_langevin.cpp | 26 +++++++++++++-------------
 1 file changed, 13 insertions(+), 13 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 3aa8a8e6ff..33f5c3d2d9 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -660,9 +660,12 @@ void FixLangevin::post_force_templated()
 
       if (Tp_TALLY) {
         if (Tp_GJF && update->ntimestep != update->beginstep){
-          fdrag[0] = gamma1*gjffac*v[i][0];
-          fdrag[1] = gamma1*gjffac*v[i][1];
-          fdrag[2] = gamma1*gjffac*v[i][2];
+          fdrag[0] = gamma1*gjffac*gjffac*v[i][0];
+          fdrag[1] = gamma1*gjffac*gjffac*v[i][1];
+          fdrag[2] = gamma1*gjffac*gjffac*v[i][2];
+          fran[0] *= gjffac;
+          fran[1] *= gjffac;
+          fran[2] *= gjffac;
         }
         else if (Tp_GJF && update->ntimestep == update->beginstep){
           fdrag[0] = 0.0;
@@ -894,14 +897,8 @@ void FixLangevin::end_of_step()
           v[i][2] = lv[i][2];
         }
       }
-      if (tallyflag && hsflag){
-          energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] +
-                                    flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]);
-      }
-      else if (tallyflag){
-        energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
-                          flangevin[i][2] * v[i][2];
-      }
+      energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
+                        flangevin[i][2] * v[i][2];
     }
   if (tallyflag) {
     energy += energy_onestep * update->dt;
@@ -977,8 +974,11 @@ double FixLangevin::compute_scalar()
   }
 
   // convert midstep energy back to previous fullstep energy
-
-  double energy_me = energy - 0.5*energy_onestep*update->dt;
+  double energy_me;
+  if (gjfflag)
+    energy_me = energy - energy_onestep*update->dt;
+  else
+    energy_me = energy - 0.5*energy_onestep*update->dt;
 
   double energy_all;
   MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);

From b97e856bf29d87059a8236230ff5591af2748838 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Wed, 24 Jul 2019 16:05:25 -0700
Subject: [PATCH 067/237] Tally works and example readmes addes

---
 examples/gjf/README.md               | 13 +++++++++++++
 examples/python/gjf_python/README.md | 18 ++++++++++++++++++
 src/fix_langevin.cpp                 |  5 -----
 3 files changed, 31 insertions(+), 5 deletions(-)
 create mode 100644 examples/gjf/README.md
 create mode 100644 examples/python/gjf_python/README.md

diff --git a/examples/gjf/README.md b/examples/gjf/README.md
new file mode 100644
index 0000000000..e285ab8510
--- /dev/null
+++ b/examples/gjf/README.md
@@ -0,0 +1,13 @@
+# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON
+
+## GJF-2GJ THERMOSTAT
+
+This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat.
+
+Example:
+```
+NP=4 #number of processors
+mpirun -np $NP lmp_mpi -in.argon -out.argon
+```
+
+## Required LAMMPS packages: MOLECULE package
diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md
new file mode 100644
index 0000000000..707289f02d
--- /dev/null
+++ b/examples/python/gjf_python/README.md
@@ -0,0 +1,18 @@
+# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON
+
+## GJF-2GJ THERMOSTAT
+
+This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat.
+The script will vary the timestep and write thermodynamic output to screen.
+This script has True/False options to change how you would like to dump/write your output.
+
+Example:
+```
+NP=4 #number of processors
+mpirun -np $NP python gjf.py
+```
+
+## Required LAMMPS packages: MOLECULE package
+## LAMMPS COMPILE MODE: SHLIB
+## LAMMPS OPTIONAL INSTALL: make install-python
+## Required Python packages: mpi4py 
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 33f5c3d2d9..bfd170262e 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -174,11 +174,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   // no need to set peratom_flag, b/c data is for internal use only
 
   if (gjfflag) {
-    //int mem = 6*atom->nmax*sizeof(double);
-    //if (hsflag) mem += 3*atom->nmax*sizeof(double);
-//
-    //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
-    //comm->maxexchange_fix += MAX(1000, mem);
 
     nvalues = 3;
     grow_arrays(atom->nmax);

From 13f4fe186be64b10ed387f716dcf6cfb91a904c7 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Wed, 24 Jul 2019 16:30:02 -0700
Subject: [PATCH 068/237] Updated examples/gjf/README.md

---
 examples/gjf/README.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/gjf/README.md b/examples/gjf/README.md
index e285ab8510..79ef4cd2e1 100644
--- a/examples/gjf/README.md
+++ b/examples/gjf/README.md
@@ -1,4 +1,4 @@
-# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON
+# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE
 
 ## GJF-2GJ THERMOSTAT
 

From 14d38596050af99f9b3bbeef49bf229b18031b41 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Wed, 24 Jul 2019 20:08:00 -0700
Subject: [PATCH 069/237] Added GJF-2GJ authors

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

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index bfd170262e..ea0929a236 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -14,6 +14,8 @@
 /* ----------------------------------------------------------------------
    Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally
                          Aidan Thompson (SNL) GJF formulation
+                         Charles Sievers (UC Davis) GJF-2GJ Implementation
+			 Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation
 ------------------------------------------------------------------------- */
 
 #include <mpi.h>

From cc96ea1ded97f45f394bc9abec28b5e649a3368b Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Thu, 25 Jul 2019 15:23:01 -0700
Subject: [PATCH 070/237] added respa compatability, and simplified examples

---
 .gitignore                |   3 +
 examples/gjf/README.md    |   2 +-
 examples/gjf/in.argon     | 162 --------------------------------------
 examples/gjf/in.gjf.vfull |  23 ++++++
 examples/gjf/in.gjf.vhalf |  23 ++++++
 5 files changed, 50 insertions(+), 163 deletions(-)
 delete mode 100644 examples/gjf/in.argon
 create mode 100644 examples/gjf/in.gjf.vfull
 create mode 100644 examples/gjf/in.gjf.vhalf

diff --git a/.gitignore b/.gitignore
index f9dda49da6..3e4ebcda98 100644
--- a/.gitignore
+++ b/.gitignore
@@ -43,3 +43,6 @@ Thumbs.db
 /Makefile
 /cmake_install.cmake
 /lmp
+
+#python example
+/example/python/gjf_python
diff --git a/examples/gjf/README.md b/examples/gjf/README.md
index 79ef4cd2e1..e6886cb2dd 100644
--- a/examples/gjf/README.md
+++ b/examples/gjf/README.md
@@ -7,7 +7,7 @@ This directory contains the ingredients to run an NVT simulation using the GJF-2
 Example:
 ```
 NP=4 #number of processors
-mpirun -np $NP lmp_mpi -in.argon -out.argon
+mpirun -np $NP lmp_mpi -in.gjf.vhalf
 ```
 
 ## Required LAMMPS packages: MOLECULE package
diff --git a/examples/gjf/in.argon b/examples/gjf/in.argon
deleted file mode 100644
index 271882c665..0000000000
--- a/examples/gjf/in.argon
+++ /dev/null
@@ -1,162 +0,0 @@
-###############################mm
-# Atom style - charge/vdw/bonded#
-#################################
-atom_style full
-
-##############################################
-#Units Metal : eV       - ps - angstrom - bar#
-#      Real  : kcal/mol - fs - angstrom - atm#
-##############################################
-units   	metal
-
-############
-#Run number#
-############
-variable run_no   equal   0             # is it a restart?
-variable res_no   equal   ${run_no}-1   # restart file number 
-
-#######################################
-#Random Seeds and Domain Decomposition#
-#######################################
-variable iseed0 equal 2357  
-variable iseed1 equal 26488 
-variable iseed2 equal 10669 
-processors      * * *
-
-###########
-#Data File#
-###########
-variable inpfile   string   argon.lmp
-variable resfile   string   final_restart.${res_no}
-variable ff_file   string   ff-argon.lmp
-
-##########
-#Run Type#
-##########
-variable minimise equal    0   #Energy Minimization
-variable md       equal    1   #Plain MD
-
-###############################
-#Molecular Dynamics Parameters#
-###############################
-variable run_no   equal        0       # is it a restart?
-
-variable ens      equal        9       # ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres, 7=stoch, 8=gjf)
-variable ts       equal        0.120   # simulation timestep (time units)
-variable nequil   equal        0       # number of equilibration steps
-variable nsteps   equal   200000       # number of MD steps
-#variable nsteps   equal   20       # number of MD steps
-
-variable temp_s   equal       10       # starting temperature
-variable temp_f   equal       10       # final simulation temperature
-variable trel     equal        1       # thermostat relaxation time
-variable tscale   equal        1       # thermostat relaxation freq - vel rescaling only
-variable deltat   equal        1       # maximum temperature change - vel rescaling only
-
-variable npttype  string       iso     # type of NPT (iso, aniso, tri, z...)
-variable pres     equal        1.01325 # pressure (NPT runs only)
-variable prel     equal        1.0     # barostat relaxation time
-
-neighbor 1 bin
-
-###################
-#Output Parameters#
-###################
-variable ntraj    equal     1000       # trajectory output frequency - all system
-variable ntraj_s  equal     -100       # trajectory output frequency - solute only
-variable nthermo  equal      200       # thermodynamic data output frequency
-
-################################
-#Energy Minimization Parameters#
-################################
-variable mtraj    equal        1       # trajectory output frequency - all system
-variable etol     equal     1e-5       # % change in energy
-variable ftol     equal     1e-5       # max force threshold (force units)
-variable maxiter  equal    10000       # max # of iterations
-
-########################
-#3D Periodic Simulation#
-########################
-boundary 	p p p
-
-#############################
-#Reading the input structure#
-#############################
-if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}"
-
-#############
-#Force Field#
-#############
-include ${ff_file}
-
-######################
-#Thermodynamic Output#
-######################
-variable str_basic string 'step time pe temp press'
-
-#MD ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)
-variable str_ens string ' '
-if "${ens} == 0" then "variable str_ens string 'etotal'"
-if "${ens} == 2" then "variable str_ens string 'vol pxx pyy pzz cella cellb cellc cellakpha cellbeta cellgamma'"
-
-#Variable for a gulp friend output
-if "${ens} >= 0" then "thermo_style custom time temp  pe  etotal press vol  cpu" &
-        "thermo ${nthermo}" &
-        "thermo_modify flush yes" 
-
-#####################
-#Energy Minimization#
-#####################
-if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise"
-  print "Doing CG minimisation"
-  dump mdcd all dcd ${mtraj} min.dcd
-  dump_modify mdcd unwrap yes
-  min_style cg
-  min_modify line quadratic
-  minimize ${etol} ${ftol} ${maxiter} ${maxiter}
-  reset_timestep 0
-  undump mdcd
-label end_minimise
-
-################
-#Timestep in ps#
-################
-timestep ${ts}
-
-##############
-#Restart file#
-##############
-restart 100000 restart.1 restart.2
-
-###################
-#Trajectory output#
-###################
-#dump  xyz all atom 1000 silicon.lammpstrj
-
-if "${ntraj} > 0" then &
-  "dump 1 all dcd ${ntraj} trajectory.${run_no}.dcd" &
-  "dump_modify 1 unwrap yes"
-
-fix mom all momentum 1 linear 1 1 1
-
-###############################################################
-#Ensembles (0=nve,1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)#
-###############################################################
-if "${md} > 0" then 'print "Setting up the ensembles"' &
-  'if "${run_no} == 0" then "velocity all create ${temp_s} ${iseed0} mom yes dist gaussian"' &
-  'if "${ens} == 0" then "fix nve all nve"' &
-  'if "${ens} == 1" then "fix nvt all nvt temp ${temp_s} ${temp_f} ${trel} tchain 5"' &
-  'if "${ens} == 2" then "fix npt all npt temp ${temp_s} ${temp_f} ${trel} ${npttype} ${pres} ${pres} ${prel} tchain 5 pchain 5 mtk yes"' &
-  'if "${ens} == 3" then "fix nve all nve" "fix ber all temp/berendsen ${temp_s} ${temp_f} ${trel}"' &
-  'if "${ens} == 4" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} tally yes zero yes"' &
-  'if "${ens} == 5" then "fix nve all nve" "fix stoch all temp/csvr ${temp_s} ${temp_f} ${trel} ${iseed1}"' &
-  'if "${ens} == 6" then "fix nve all nve" "fix stoch all temp/csld ${temp_s} ${temp_f} ${trel} ${iseed1}"' &
-  'if "${ens} == 7" then "fix nve all nve" "fix vres all temp/rescale ${tscale} ${temp_s} ${temp_f} ${tmin} ${tmax}"' &
-  'if "${ens} == 8" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes"' &
-  'if "${ens} == 9" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes halfstep yes"'
-
-if "${md} > 0" then "print 'Doing Molecular dynamics'" &
-        "run ${nsteps}" &
-        "write_restart final_restart.${run_no}"
-
-
diff --git a/examples/gjf/in.gjf.vfull b/examples/gjf/in.gjf.vfull
new file mode 100644
index 0000000000..19420e22ca
--- /dev/null
+++ b/examples/gjf/in.gjf.vfull
@@ -0,0 +1,23 @@
+# GJF-2GJ thermostat
+
+units   	metal
+atom_style      full
+
+boundary 	p p p
+read_data argon.lmp
+
+include ff-argon.lmp
+
+velocity all create 10 2357 mom yes dist gaussian
+
+neighbor 1 bin
+
+timestep 0.1
+
+fix nve all nve
+fix lang all langevin 10 10 1 26488 gjf vfull
+
+thermo 200
+run 50000
+
+
diff --git a/examples/gjf/in.gjf.vhalf b/examples/gjf/in.gjf.vhalf
new file mode 100644
index 0000000000..74e2089595
--- /dev/null
+++ b/examples/gjf/in.gjf.vhalf
@@ -0,0 +1,23 @@
+# GJF-2GJ thermostat
+
+units   	metal
+atom_style      full
+
+boundary 	p p p
+read_data argon.lmp
+
+include ff-argon.lmp
+
+velocity all create 10 2357 mom yes dist gaussian
+
+neighbor 1 bin
+
+timestep 0.1
+
+fix nve all nve
+fix lang all langevin 10 10 1 26488 gjf vhalf
+
+thermo 200
+run 50000
+
+

From 883f6d1e8d6eb18e7ab520a1a7845ec41f31607a Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 26 Jul 2019 09:06:43 -0600
Subject: [PATCH 071/237] Commit1 JT 072619 - corrected warnings in cg and
 lbfgs - removed unused variables in spin/dipole pair styles

---
 src/SPIN/min_spin_oso_cg.cpp       |  6 ++++--
 src/SPIN/min_spin_oso_lbfgs.cpp    | 12 ++++++------
 src/SPIN/min_spin_oso_lbfgs.h      | 20 ++++++++++----------
 src/SPIN/pair_spin_dipole_cut.cpp  |  2 +-
 src/SPIN/pair_spin_dipole_long.cpp |  5 +----
 5 files changed, 22 insertions(+), 23 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 2bdc00d8ed..1c91fa1500 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -512,7 +512,8 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
 void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
-    out[i] *= 0.0;
+    //out[i] *= 0.0;
+    out[i] = 0.0;
     for(int j = 0; j < 3; j++)
     out[i] += *(m + 3 * j + i) * v[j];
   }
@@ -627,7 +628,8 @@ int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double
   double sigma = 0.9;
 
   if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
-      ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
+      ((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&
+      (der_phi_j>=sigma*der_phi_0))
     return 1;
   else
     return 0;
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index 6aaeb7ca23..b9315d706e 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -63,7 +63,7 @@ static const char cite_minstyle_spin_oso_lbfgs[] =
 /* ---------------------------------------------------------------------- */
 
 MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
-  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL)
+  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), rho(NULL), ds(NULL), dy(NULL), sp_copy(NULL)
 {
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs);
   nlocal_max = 0;
@@ -345,7 +345,6 @@ void MinSpinOSO_LBFGS::calc_search_direction()
   double sq_global = 0.0;
   double yy_global = 0.0;
   double yr_global = 0.0;
-  double beta_global = 0.0;
 
   int m_index = local_iter % num_mem; // memory index
   int c_ind = 0;
@@ -520,8 +519,6 @@ void MinSpinOSO_LBFGS::advance_spins()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
-  double **fm = atom->fm;
-  double tdampx, tdampy, tdampz;
   double rot_mat[9]; // exponential of matrix made of search direction
   double s_new[3];
 
@@ -648,7 +645,8 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
 void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
-    out[i] *= 0.0;
+    //out[i] *= 0.0;
+    out[i] = 0.0;
     for(int j = 0; j < 3; j++)
     out[i] += *(m + 3 * j + i) * v[j];
   }
@@ -762,7 +760,9 @@ int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, doub
   double delta = 0.1;
   double sigma = 0.9;
 
-  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
+  if ((phi_j<=phi_0+eps*fabs(phi_0)) && 
+     ((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&
+     (der_phi_j>=sigma*der_phi_0))
     return 1;
   else
     return 0;
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index 3071bacc35..204f6bf058 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -34,14 +34,13 @@ class MinSpinOSO_LBFGS: public Min {
     void reset_vectors();
     int iterate(int);
   private:
-    int ireplica,nreplica; // for neb
+    int ireplica,nreplica; 	// for neb
     double *spvec;		// variables for atomic dof, as 1d vector
     double *fmvec;		// variables for atomic dof, as 1d vector
-    double *g_cur;  	// current gradient vector
-    double *g_old;  	// gradient vector at previous step
+    double *g_old;  		// gradient vector at previous step
+    double *g_cur;  		// current gradient vector
     double *p_s;  		// search direction vector
-    double **sp_copy;   // copy of the spins
-    int local_iter;     // for neb
+    int local_iter;     	// for neb
     int nlocal_max;		// max value of nlocal (for size of lists)
 
     void advance_spins();
@@ -54,14 +53,15 @@ class MinSpinOSO_LBFGS: public Min {
     int awc(double, double, double, double);
     void make_step(double, double *);
     double max_torque();
-    double der_e_cur;   // current derivative along search dir.
-    double der_e_pr;    // previous derivative along search dir.
-    int use_line_search; // use line search or not.
+    double der_e_cur;		// current derivative along search dir.
+    double der_e_pr;    	// previous derivative along search dir.
+    int use_line_search; 	// use line search or not.
     double maxepsrot;
 
-    double **ds;  		// change in rotation matrix between two iterations, da
-    double **dy;        // change in gradients between two iterations, dg
     double *rho;        // estimation of curvature
+    double **ds;	// change in rotation matrix between two iterations, da
+    double **dy;        // change in gradients between two iterations, dg
+    double **sp_copy;	// copy of the spins
     int num_mem;        // number of stored steps
     bigint last_negative;
 };
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index 4ff198488a..e6b9a59ad9 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -323,7 +323,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
 void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3])
 {
   int j,jnum,itype,jtype,ntypes; 
-  int *ilist,*jlist,*numneigh,**firstneigh;  
+  int *jlist,*numneigh,**firstneigh;  
   double rsq,rinv,r2inv,r3inv,local_cut2;
   double xi[3],rij[3],eij[3],spi[4],spj[4];
 
diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp
index e3575a6a07..febc6f924c 100644
--- a/src/SPIN/pair_spin_dipole_long.cpp
+++ b/src/SPIN/pair_spin_dipole_long.cpp
@@ -355,10 +355,9 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
 
 void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
 {
-  //int i,j,jj,jnum,itype,jtype;  
   int j,jj,jnum,itype,jtype,ntypes; 
   int k,locflag;
-  int *ilist,*jlist,*numneigh,**firstneigh;  
+  int *jlist,*numneigh,**firstneigh;  
   double r,rinv,r2inv,rsq,grij,expm2,t,erfc;
   double local_cut2,pre1,pre2,pre3;
   double bij[4],xi[3],rij[3],eij[3],spi[4],spj[4];
@@ -368,7 +367,6 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
   double **sp = atom->sp;	
   double **fm_long = atom->fm_long;
 
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
   
@@ -406,7 +404,6 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
     // computation of the exchange interaction
     // loop over neighbors of atom i
       
-    //i = ilist[ii];
     xi[0] = x[ii][0];
     xi[1] = x[ii][1];
     xi[2] = x[ii][2];

From 7e5c293a233b7f8e5b7095559452b92fb4c7eddd Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Fri, 26 Jul 2019 16:30:38 +0000
Subject: [PATCH 072/237] delete comment. Add line option

---
 src/SPIN/min_spin_oso_cg.cpp    | 1 -
 src/SPIN/min_spin_oso_lbfgs.cpp | 3 +--
 src/min.cpp                     | 2 ++
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 1c91fa1500..f95bffb947 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -512,7 +512,6 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
 void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
-    //out[i] *= 0.0;
     out[i] = 0.0;
     for(int j = 0; j < 3; j++)
     out[i] += *(m + 3 * j + i) * v[j];
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index b9315d706e..ce459586bf 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -645,7 +645,6 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
 void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
-    //out[i] *= 0.0;
     out[i] = 0.0;
     for(int j = 0; j < 3; j++)
     out[i] += *(m + 3 * j + i) * v[j];
@@ -760,7 +759,7 @@ int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, doub
   double delta = 0.1;
   double sigma = 0.9;
 
-  if ((phi_j<=phi_0+eps*fabs(phi_0)) && 
+  if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
      ((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&
      (der_phi_j>=sigma*der_phi_0))
     return 1;
diff --git a/src/min.cpp b/src/min.cpp
index 2a42a444a0..a903fa98d8 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -653,6 +653,8 @@ void Min::modify_params(int narg, char **arg)
       if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0;
       else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1;
       else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = 2;
+      else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = 3;
+      else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = 4;
       else error->all(FLERR,"Illegal min_modify command");
       iarg += 2;
     } else {

From c5b7a36eebe3f8a886c902d53d71486920ecea2d Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 26 Jul 2019 17:33:49 -0600
Subject: [PATCH 073/237] Commit JT 072619 - added a min_style option for norm
 type (euclidean or Max) - adapted and tested spin minimizers - adapted (net
 tested) regular minimizers

---
 src/SPIN/min_spin.cpp           | 90 +++++--------------------------
 src/SPIN/min_spin.h             |  2 -
 src/SPIN/min_spin_oso_cg.cpp    | 94 +++++++++++++--------------------
 src/SPIN/min_spin_oso_cg.h      | 72 ++++++++++++-------------
 src/SPIN/min_spin_oso_lbfgs.cpp | 61 ++++++++-------------
 src/SPIN/min_spin_oso_lbfgs.h   | 74 +++++++++++++-------------
 src/min.cpp                     | 74 ++++++++++++++++++++++++++
 src/min.h                       | 14 +++--
 src/min_cg.cpp                  | 12 ++++-
 src/min_fire.cpp                | 12 ++++-
 src/min_hftn.cpp                |  4 ++
 src/min_quickmin.cpp            | 12 ++++-
 src/min_sd.cpp                  |  3 +-
 13 files changed, 266 insertions(+), 258 deletions(-)

diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index f56c9f0d96..d229927c29 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -119,7 +119,7 @@ void MinSpin::reset_vectors()
 int MinSpin::iterate(int maxiter)
 {
   bigint ntimestep;
-  double fmdotfm;
+  double fmdotfm,fmsq,fmsqall;
   int flag,flagall;
 
   for (int iter = 0; iter < maxiter; iter++) {
@@ -166,8 +166,20 @@ int MinSpin::iterate(int maxiter)
     // magnetic torque tolerance criterion
     // sync across replicas if running multi-replica minimization
 
+    fmdotfm = fmsq = fmsqall = 0.0;
     if (update->ftol > 0.0) {
-      fmdotfm = max_torque();
+      if (normstyle == 1) {		// max torque norm
+	fmsq = max_torque();
+	fmsqall = fmsq;
+	if (update->multireplica == 0)
+	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);
+      } else {				// Euclidean torque norm
+	fmsq = total_torque();
+	fmsqall = fmsq;
+	if (update->multireplica == 0)
+	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);
+      }
+      fmdotfm = fmsqall*fmsqall;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
@@ -297,77 +309,3 @@ void MinSpin::advance_spins(double dts)
     // because no need for simplecticity
   }
 }
-
-/* ----------------------------------------------------------------------
-   compute and return ||mag. torque||_2^2
-------------------------------------------------------------------------- */
-
-double MinSpin::fmnorm_sqr()
-{
-  int nlocal = atom->nlocal;
-  double tx,ty,tz;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
-
-  // calc. magnetic torques
-
-  double local_norm2_sqr = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
-    ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
-    tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
-
-    local_norm2_sqr += tx*tx + ty*ty + tz*tz;
-  }
-
-  // no extra atom calc. for spins
-
-  if (nextra_atom)
-    error->all(FLERR,"extra atom option not available yet");
-
-  double norm2_sqr = 0.0;
-  MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
-
-  return norm2_sqr;
-}
-
-/* ----------------------------------------------------------------------
-   compute and return  max_i||mag. torque_i||_2
-------------------------------------------------------------------------- */
-
-double MinSpin::max_torque()
-{
-  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
-  int nlocal = atom->nlocal;
-  double hbar = force->hplanck/MY_2PI;
-  double tx,ty,tz;
-  double **sp = atom->sp;
-  double **fm = atom->fm;
-
-  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1];
-    ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2];
-    tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0];
-    fmsq = tx * tx + ty * ty + tz * tz;
-    fmaxsqone = MAX(fmaxsqone,fmsq);
-  }
-
-  // finding max fm on this replica
-
-  fmaxsqloc = fmaxsqone;
-  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
-
-  // finding max fm over all replicas, if necessary
-  // this communicator would be invalid for multiprocess replicas
-
-  fmaxsqall = fmaxsqloc;
-  if (update->multireplica == 1) {
-    fmaxsqall = fmaxsqloc;
-    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
-  }
-
-  // multiply it by hbar so that units are in eV
-
-  return sqrt(fmaxsqall) * hbar;
-}
diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h
index d6d49203d5..f2df81e58c 100644
--- a/src/SPIN/min_spin.h
+++ b/src/SPIN/min_spin.h
@@ -35,8 +35,6 @@ class MinSpin : public Min {
   int iterate(int);
   double evaluate_dt();
   void advance_spins(double);
-  double fmnorm_sqr();
-  double max_torque();
 
  private:
 
diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 1c91fa1500..16a95c5c02 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -29,6 +29,7 @@
 #include "universe.h"
 #include "atom.h"
 #include "citeme.h"
+#include "comm.h"
 #include "force.h"
 #include "update.h"
 #include "output.h"
@@ -99,6 +100,13 @@ void MinSpinOSO_CG::init()
 
   Min::init();
 
+  // warning if line_search combined to gneb
+
+  if ((nreplica >= 1) && (linestyle != 4) && (comm->me == 0))
+    error->warning(FLERR,"Line search incompatible gneb");
+
+  // set back use_line_search to 0 if more than one replica
+  
   if (linestyle == 3 && nreplica == 1){
     use_line_search = 1;
   }
@@ -175,7 +183,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
 {
   int nlocal = atom->nlocal;
   bigint ntimestep;
-  double fmdotfm;
+  double fmdotfm,fmsq,fmsqall;
   int flag, flagall;
   double **sp = atom->sp;
   double der_e_cur_tmp = 0.0;
@@ -261,8 +269,20 @@ int MinSpinOSO_CG::iterate(int maxiter)
     // magnetic torque tolerance criterion
     // sync across replicas if running multi-replica minimization
 
+    fmdotfm = fmsq = fmsqall = 0.0;
     if (update->ftol > 0.0) {
-      fmdotfm = max_torque();
+      if (normstyle == 1) {		// max torque norm
+	fmsq = max_torque();
+	fmsqall = fmsq;
+	if (update->multireplica == 0)
+	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);
+      } else {				// Euclidean torque norm
+	fmsq = total_torque();
+	fmsqall = fmsq;
+	if (update->multireplica == 0)
+	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);
+      }
+      fmdotfm = fmsqall*fmsqall;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
@@ -353,6 +373,7 @@ void MinSpinOSO_CG::calc_search_direction()
     MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world);
 
     // Sum over all replicas. Good for GNEB.
+    
     if (nreplica > 1) {
       g2 = g2_global * factor;
       g2old = g2old_global * factor;
@@ -361,7 +382,9 @@ void MinSpinOSO_CG::calc_search_direction()
     }
     if (fabs(g2_global) < 1.0e-60) beta = 0.0;
     else beta = g2_global / g2old_global;
+    
     // calculate conjugate direction
+    
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = (beta * p_s[i] - g_cur[i]) * factor;
       g_old[i] = g_cur[i] * factor;
@@ -379,7 +402,7 @@ void MinSpinOSO_CG::advance_spins()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
-  double rot_mat[9]; // exponential of matrix made of search direction
+  double rot_mat[9];	// exponential of matrix made of search direction
   double s_new[3];
 
   // loop on all spins on proc.
@@ -394,47 +417,6 @@ void MinSpinOSO_CG::advance_spins()
   }
 }
 
-/* ----------------------------------------------------------------------
-   compute and return  max_i||mag. torque_i||_2
-------------------------------------------------------------------------- */
-
-double MinSpinOSO_CG::max_torque()
-{
-  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
-  int nlocal = atom->nlocal;
-  double factor;
-  double hbar = force->hplanck/MY_2PI;
-
-  if (use_line_search) factor = 1.0;
-  else factor = hbar;
-
-  // finding max fm on this proc.
-
-  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    fmsq = 0.0;
-    for (int j = 0; j < 3; j++)
-      fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
-    fmaxsqone = MAX(fmaxsqone,fmsq);
-  }
-
-  // finding max fm on this replica
-
-  fmaxsqloc = fmaxsqone;
-  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
-
-  // finding max fm over all replicas, if necessary
-  // this communicator would be invalid for multiprocess replicas
-
-  fmaxsqall = fmaxsqloc;
-  if (update->multireplica == 1) {
-    fmaxsqall = fmaxsqloc;
-    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
-  }
-
-  return sqrt(fmaxsqall) * factor;
-}
-
 /* ----------------------------------------------------------------------
   calculate 3x3 matrix exponential using Rodrigues' formula
   (R. Murray, Z. Li, and S. Shankar Sastry,
@@ -456,15 +438,14 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
       fabs(upp_tr[1]) < 1.0e-40 &&
       fabs(upp_tr[2]) < 1.0e-40){
 
-  // if upp_tr is zero, return unity matrix
-  for(int k = 0; k < 3; k++){
-    for(int m = 0; m < 3; m++){
-      if (m == k)
-        out[3 * k + m] = 1.0;
-      else
-        out[3 * k + m] = 0.0;
+    // if upp_tr is zero, return unity matrix
+    
+    for(int k = 0; k < 3; k++){
+      for(int m = 0; m < 3; m++){
+        if (m == k) out[3 * k + m] = 1.0;
+        else out[3 * k + m] = 0.0;
+      }
     }
-  }
     return;
   }
 
@@ -512,13 +493,14 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
 void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
-    //out[i] *= 0.0;
     out[i] = 0.0;
-    for(int j = 0; j < 3; j++)
-    out[i] += *(m + 3 * j + i) * v[j];
+    for(int j = 0; j < 3; j++) out[i] += *(m + 3 * j + i) * v[j];
   }
 }
 
+/* ----------------------------------------------------------------------
+  advance spins
+------------------------------------------------------------------------- */
 
 void MinSpinOSO_CG::make_step(double c, double *energy_and_der)
 {
@@ -586,7 +568,7 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index)
     }
     return 1;
   }
-  else{
+  else {
     double r,f0,f1,df0,df1;
     r = b - a;
     f0 = eprevious;
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
index 41253f440f..30d9adf066 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -25,44 +25,44 @@ MinimizeStyle(spin_oso_cg, MinSpinOSO_CG)
 namespace LAMMPS_NS {
 
 class MinSpinOSO_CG: public Min {
-  public:
-    MinSpinOSO_CG(class LAMMPS *);
-    virtual ~MinSpinOSO_CG();
-    void init();
-    void setup_style();
-    int modify_param(int, char **);
-    void reset_vectors();
-    int iterate(int);
-  private:
-    double dt;        // global timestep
-    double dts;       // spin timestep
-    int ireplica,nreplica; // for neb
-    double *spvec;		// variables for atomic dof, as 1d vector
-    double *fmvec;		// variables for atomic dof, as 1d vector
-    double *g_old;  	// gradient vector at previous step
-    double *g_cur;  	// current gradient vector
-    double *p_s;  		// search direction vector
-    double **sp_copy;   // copy of the spins
-    int local_iter;     // for neb
-    int nlocal_max;		// max value of nlocal (for size of lists)
-    double discrete_factor;	// factor for spin timestep evaluation
+ public:
+  MinSpinOSO_CG(class LAMMPS *);
+  virtual ~MinSpinOSO_CG();
+  void init();
+  void setup_style();
+  void reset_vectors();
+  int modify_param(int, char **);
+  int iterate(int);
 
-    double evaluate_dt();
-    void advance_spins();
-    void calc_gradient();
-    void calc_search_direction();
-    double maximum_rotation(double *);
-    void vm3(const double *, const double *, double *);
-    void rodrigues_rotation(const double *, double *);
-    int calc_and_make_step(double, double, int);
-    int awc(double, double, double, double);
-    void make_step(double, double *);
-    double max_torque();
-    double der_e_cur;   // current derivative along search dir.
-    double der_e_pr;    // previous derivative along search dir.
-    int use_line_search; // use line search or not.
+ private:
+  int local_iter;		// for neb
+  int nlocal_max;		// max value of nlocal (for size of lists)
+  int use_line_search;		// use line search or not.
+  int ireplica,nreplica;	// for neb
+  double dt;			// global timestep
+  double dts;			// spin timestep
+  double discrete_factor;	// factor for spin timestep evaluation
+  double der_e_cur;		// current derivative along search dir.
+  double der_e_pr;		// previous derivative along search dir.
+  double *spvec;		// variables for atomic dof, as 1d vector
+  double *fmvec;		// variables for atomic dof, as 1d vector
+  double *g_old;  		// gradient vector at previous step
+  double *g_cur;  		// current gradient vector
+  double *p_s;  		// search direction vector
+  double **sp_copy;		// copy of the spins
 
-    bigint last_negative;
+  void advance_spins();
+  void calc_gradient();
+  void calc_search_direction();
+  void vm3(const double *, const double *, double *);
+  void rodrigues_rotation(const double *, double *);
+  void make_step(double, double *);
+  int calc_and_make_step(double, double, int);
+  int awc(double, double, double, double);
+  double evaluate_dt();
+  double maximum_rotation(double *);
+
+  bigint last_negative;
 };
 
 }
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index b9315d706e..2913ef4101 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -26,9 +26,9 @@
 #include <cstdlib>
 #include <cstring>
 #include "min_spin_oso_lbfgs.h"
-#include "universe.h"
 #include "atom.h"
 #include "citeme.h"
+#include "comm.h"
 #include "force.h"
 #include "update.h"
 #include "output.h"
@@ -107,6 +107,13 @@ void MinSpinOSO_LBFGS::init()
 
   Min::init();
 
+  // warning if line_search combined to gneb
+
+  if ((nreplica >= 1) && (linestyle != 4) && (comm->me == 0))
+    error->warning(FLERR,"Line search incompatible gneb");
+
+  // set back use_line_search to 0 if more than one replica
+
   if (linestyle != 4 && nreplica == 1){
     use_line_search = 1;
   }
@@ -188,7 +195,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
 {
   int nlocal = atom->nlocal;
   bigint ntimestep;
-  double fmdotfm;
+  double fmdotfm,fmsq,fmsqall;
   int flag, flagall;
   double **sp = atom->sp;
   double der_e_cur_tmp = 0.0;
@@ -280,8 +287,20 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
     // magnetic torque tolerance criterion
     // sync across replicas if running multi-replica minimization
 
+    fmdotfm = fmsq = fmsqall = 0.0;
     if (update->ftol > 0.0) {
-      fmdotfm = max_torque();
+      if (normstyle == 1) {		// max torque norm
+	fmsq = max_torque();
+	fmsqall = fmsq;
+	if (update->multireplica == 0)
+	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);
+      } else {				// Euclidean torque norm
+	fmsq = total_torque();
+	fmsqall = fmsq;
+	if (update->multireplica == 0)
+	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);
+      }
+      fmdotfm = fmsqall*fmsqall;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
@@ -534,42 +553,6 @@ void MinSpinOSO_LBFGS::advance_spins()
   }
 }
 
-/* ----------------------------------------------------------------------
-   compute and return  max_i||mag. torque_i||_2
-------------------------------------------------------------------------- */
-
-double MinSpinOSO_LBFGS::max_torque()
-{
-  double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
-  int nlocal = atom->nlocal;
-
-  // finding max fm on this proc.
-
-  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
-  for (int i = 0; i < nlocal; i++) {
-    fmsq = 0.0;
-    for (int j = 0; j < 3; j++)
-      fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
-    fmaxsqone = MAX(fmaxsqone,fmsq);
-  }
-
-  // finding max fm on this replica
-
-  fmaxsqloc = fmaxsqone;
-  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
-
-  // finding max fm over all replicas, if necessary
-  // this communicator would be invalid for multiprocess replicas
-
-  fmaxsqall = fmaxsqloc;
-  if (update->multireplica == 1) {
-    fmaxsqall = fmaxsqloc;
-    MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
-  }
-
-  return sqrt(fmaxsqall);
-}
-
 /* ----------------------------------------------------------------------
   calculate 3x3 matrix exponential using Rodrigues' formula
   (R. Murray, Z. Li, and S. Shankar Sastry,
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index 204f6bf058..9bd36afa8b 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -25,45 +25,45 @@ MinimizeStyle(spin_oso_lbfgs, MinSpinOSO_LBFGS)
 namespace LAMMPS_NS {
 
 class MinSpinOSO_LBFGS: public Min {
-  public:
-    MinSpinOSO_LBFGS(class LAMMPS *);
-    virtual ~MinSpinOSO_LBFGS();
-    void init();
-    void setup_style();
-    int modify_param(int, char **);
-    void reset_vectors();
-    int iterate(int);
-  private:
-    int ireplica,nreplica; 	// for neb
-    double *spvec;		// variables for atomic dof, as 1d vector
-    double *fmvec;		// variables for atomic dof, as 1d vector
-    double *g_old;  		// gradient vector at previous step
-    double *g_cur;  		// current gradient vector
-    double *p_s;  		// search direction vector
-    int local_iter;     	// for neb
-    int nlocal_max;		// max value of nlocal (for size of lists)
+ public:
+  MinSpinOSO_LBFGS(class LAMMPS *);
+  virtual ~MinSpinOSO_LBFGS();
+  void init();
+  void setup_style();
+  int modify_param(int, char **);
+  void reset_vectors();
+  int iterate(int);
 
-    void advance_spins();
-    void calc_gradient();
-    void calc_search_direction();
-    double maximum_rotation(double *);
-    void vm3(const double *, const double *, double *);
-    void rodrigues_rotation(const double *, double *);
-    int calc_and_make_step(double, double, int);
-    int awc(double, double, double, double);
-    void make_step(double, double *);
-    double max_torque();
-    double der_e_cur;		// current derivative along search dir.
-    double der_e_pr;    	// previous derivative along search dir.
-    int use_line_search; 	// use line search or not.
-    double maxepsrot;
+ private:
+  int local_iter;     		// for neb
+  int use_line_search; 		// use line search or not.
+  int nlocal_max;		// max value of nlocal (for size of lists)
+  int ireplica,nreplica; 	// for neb
+  double der_e_cur;		// current derivative along search dir.
+  double der_e_pr;    		// previous derivative along search dir.
+  double maxepsrot;
+  double *spvec;		// variables for atomic dof, as 1d vector
+  double *fmvec;		// variables for atomic dof, as 1d vector
+  double *g_old;  		// gradient vector at previous step
+  double *g_cur;  		// current gradient vector
+  double *p_s;  		// search direction vector
 
-    double *rho;        // estimation of curvature
-    double **ds;	// change in rotation matrix between two iterations, da
-    double **dy;        // change in gradients between two iterations, dg
-    double **sp_copy;	// copy of the spins
-    int num_mem;        // number of stored steps
-    bigint last_negative;
+  void advance_spins();
+  void calc_gradient();
+  void calc_search_direction();
+  void vm3(const double *, const double *, double *);
+  void rodrigues_rotation(const double *, double *);
+  void make_step(double, double *);
+  int calc_and_make_step(double, double, int);
+  int awc(double, double, double, double);
+  double maximum_rotation(double *);
+
+  double *rho;		// estimation of curvature
+  double **ds;		// change in rotation matrix between two iterations, da
+  double **dy;		// change in gradients between two iterations, dg
+  double **sp_copy;	// copy of the spins
+  int num_mem;		// number of stored steps
+  bigint last_negative;
 };
 
 }
diff --git a/src/min.cpp b/src/min.cpp
index 2a42a444a0..e476b1abc8 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -42,10 +42,12 @@
 #include "output.h"
 #include "thermo.h"
 #include "timer.h"
+#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
+using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
@@ -54,6 +56,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
   dmax = 0.1;
   searchflag = 0;
   linestyle = 1;
+  normstyle = 0;
 
   elist_global = elist_atom = NULL;
   vlist_global = vlist_atom = NULL;
@@ -653,6 +656,14 @@ void Min::modify_params(int narg, char **arg)
       if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0;
       else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1;
       else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = 2;
+      else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = 3;
+      else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = 4;
+      else error->all(FLERR,"Illegal min_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"norm") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      if (strcmp(arg[iarg+1],"euclidean") == 0) normstyle = 0;
+      else if (strcmp(arg[iarg+1],"max") == 0) normstyle = 1;
       else error->all(FLERR,"Illegal min_modify command");
       iarg += 2;
     } else {
@@ -816,6 +827,69 @@ double Min::fnorm_inf()
   return norm_inf;
 }
 
+/* ----------------------------------------------------------------------
+   compute and return  sum_i||mag. torque_i||_2 (in eV)
+------------------------------------------------------------------------- */
+
+double Min::total_torque()
+{
+  double fmsq,ftotsqone,ftotsqall;
+  int nlocal = atom->nlocal;
+  double hbar = force->hplanck/MY_2PI;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  fmsq = ftotsqone = ftotsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1];
+    ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2];
+    tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0];
+    fmsq = tx * tx + ty * ty + tz * tz;
+    ftotsqone += fmsq;
+  }
+
+  // summing all fmsqtot on this replica
+
+  MPI_Allreduce(&ftotsqone,&ftotsqall,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // multiply it by hbar so that units are in eV
+  
+  return sqrt(ftotsqall) * hbar;
+}
+
+/* ----------------------------------------------------------------------
+   compute and return max_i ||mag. torque_i|| (in eV)
+------------------------------------------------------------------------- */
+
+double Min::max_torque()
+{
+  double fmsq,fmaxsqone,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double hbar = force->hplanck/MY_2PI;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  fmsq = fmaxsqone = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1];
+    ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2];
+    tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0];
+    fmsq = tx * tx + ty * ty + tz * tz;
+    fmaxsqone = MAX(fmaxsqone,fmsq);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqall = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // multiply it by hbar so that units are in eV
+
+  return sqrt(fmaxsqall) * hbar;
+}
+
 /* ----------------------------------------------------------------------
    possible stop conditions
 ------------------------------------------------------------------------- */
diff --git a/src/min.h b/src/min.h
index a63254231c..e18d0dd677 100644
--- a/src/min.h
+++ b/src/min.h
@@ -42,6 +42,10 @@ class Min : protected Pointers {
   double fnorm_sqr();
   double fnorm_inf();
 
+  // methods for spin minimizers
+  double max_torque(); 
+  double total_torque();
+
   virtual void init_style() {}
   virtual void setup_style() = 0;
   virtual void reset_vectors() = 0;
@@ -56,8 +60,11 @@ class Min : protected Pointers {
   int virial_style;           // compute virial explicitly or implicitly
   int external_force_clear;   // clear forces locally or externally
 
-  double dmax;                // max dist to move any atom in one step
-  int linestyle;              // 0 = backtrack, 1 = quadratic, 2 = forcezero
+  double dmax;			// max dist to move any atom in one step
+  int linestyle;		// 0 = backtrack, 1 = quadratic, 2 = forcezero 
+  				// 3 = spin_cubic, 4 = spin_none
+
+  int normstyle;		// 0 = Euclidean norm, 1 = inf. norm
 
   int nelist_global,nelist_atom;    // # of PE,virial computes to check
   int nvlist_global,nvlist_atom;
@@ -102,9 +109,6 @@ class Min : protected Pointers {
   double energy_force(int);
   void force_clear();
 
-  double compute_force_norm_sqr();
-  double compute_force_norm_inf();
-
   void ev_setup();
   void ev_set(bigint);
 
diff --git a/src/min_cg.cpp b/src/min_cg.cpp
index 20e8cc30dd..9801e57f4d 100644
--- a/src/min_cg.cpp
+++ b/src/min_cg.cpp
@@ -37,7 +37,7 @@ MinCG::MinCG(LAMMPS *lmp) : MinLineSearch(lmp) {}
 int MinCG::iterate(int maxiter)
 {
   int i,m,n,fail,ntimestep;
-  double beta,gg,dot[2],dotall[2];
+  double beta,gg,dot[2],dotall[2],fmax,fmaxall;
   double *fatom,*gatom,*hatom;
 
   // nlimit = max # of CG iterations before restarting
@@ -87,10 +87,12 @@ int MinCG::iterate(int maxiter)
 
     // force tolerance criterion
 
+    fmax = fmaxall = 0.0;
     dot[0] = dot[1] = 0.0;
     for (i = 0; i < nvec; i++) {
       dot[0] += fvec[i]*fvec[i];
       dot[1] += fvec[i]*g[i];
+      fmax = MAX(fmax,fvec[i]*fvec[i]);
     }
     if (nextra_atom)
       for (m = 0; m < nextra_atom; m++) {
@@ -100,16 +102,22 @@ int MinCG::iterate(int maxiter)
         for (i = 0; i < n; i++) {
           dot[0] += fatom[i]*fatom[i];
           dot[1] += fatom[i]*gatom[i];
+	  fmax = MAX(fmax,fatom[i]*fatom[i]);
         }
       }
     MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&fmax,&fmaxall,2,MPI_DOUBLE,MPI_MAX,world);
     if (nextra_global)
       for (i = 0; i < nextra_global; i++) {
         dotall[0] += fextra[i]*fextra[i];
         dotall[1] += fextra[i]*gextra[i];
       }
 
-    if (dotall[0] < update->ftol*update->ftol) return FTOL;
+    if (normstyle == 1) {	// max force norm
+      if (fmax < update->ftol*update->ftol) return FTOL;
+    } else {			// Euclidean force norm
+      if (dotall[0] < update->ftol*update->ftol) return FTOL;
+    }
 
     // update new search direction h from new f = -Grad(x) and old g
     // this is Polak-Ribieri formulation
diff --git a/src/min_fire.cpp b/src/min_fire.cpp
index a50071d562..a0a3bce8ba 100644
--- a/src/min_fire.cpp
+++ b/src/min_fire.cpp
@@ -80,7 +80,7 @@ void MinFire::reset_vectors()
 int MinFire::iterate(int maxiter)
 {
   bigint ntimestep;
-  double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall;
+  double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfloc,fdotfall;
   double scale1,scale2;
   double dtvone,dtv,dtf,dtfm;
   int flag,flagall;
@@ -250,7 +250,15 @@ int MinFire::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      fdotf = fnorm_sqr();
+      if (normstyle == 1) {		// max force norm
+	fdotf = fnorm_inf();
+	fdotfloc = fdotf;
+	MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_MAX,universe->uworld);
+      } else {			// Euclidean force norm
+	fdotf = fnorm_sqr();
+	fdotfloc = fdotf;
+	MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_SUM,universe->uworld);
+      }
       if (update->multireplica == 0) {
         if (fdotf < update->ftol*update->ftol) return FTOL;
       } else {
diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp
index 0c834fbeb4..9f8695f151 100644
--- a/src/min_hftn.cpp
+++ b/src/min_hftn.cpp
@@ -20,6 +20,7 @@
 #include <cmath>
 #include <cstring>
 #include "atom.h"
+#include "error.h"
 #include "fix_minimize.h"
 #include "min_hftn.h"
 #include "modify.h"
@@ -111,6 +112,9 @@ void MinHFTN::init()
 {
   Min::init();
 
+  if (normstyle == 1)
+    error->all(FLERR,"Incorrect min_modify option");
+
   for (int  i = 1; i < NUM_HFTN_ATOM_BASED_VECTORS; i++) {
     if (_daExtraGlobal[i] != NULL)
       delete [] _daExtraGlobal[i];
diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp
index 8b48816355..d6507cfcde 100644
--- a/src/min_quickmin.cpp
+++ b/src/min_quickmin.cpp
@@ -76,7 +76,7 @@ void MinQuickMin::reset_vectors()
 int MinQuickMin::iterate(int maxiter)
 {
   bigint ntimestep;
-  double vmax,vdotf,vdotfall,fdotf,fdotfall,scale;
+  double vmax,vdotf,vdotfall,fdotf,fdotfloc,fdotfall,scale;
   double dtvone,dtv,dtf,dtfm;
   int flag,flagall;
 
@@ -216,7 +216,15 @@ int MinQuickMin::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      fdotf = fnorm_sqr();
+      if (normstyle == 1) {		// max force norm
+	fdotf = fnorm_inf();
+	fdotfloc = fdotf;
+	MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_MAX,universe->uworld);
+      } else {			// Euclidean force norm
+	fdotf = fnorm_sqr();
+	fdotfloc = fdotf;
+	MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_SUM,universe->uworld);
+      }
       if (update->multireplica == 0) {
         if (fdotf < update->ftol*update->ftol) return FTOL;
       } else {
diff --git a/src/min_sd.cpp b/src/min_sd.cpp
index 5d44437ca0..60386df82c 100644
--- a/src/min_sd.cpp
+++ b/src/min_sd.cpp
@@ -79,7 +79,8 @@ int MinSD::iterate(int maxiter)
 
     // force tolerance criterion
 
-    fdotf = fnorm_sqr();
+    if (normstyle == 1) fdotf = fnorm_inf();	// max force norm
+    else fdotf = fnorm_sqr();			// Euclidean force norm
     if (fdotf < update->ftol*update->ftol) return FTOL;
 
     // set new search direction h to f = -Grad(x)

From 1364329432bef1809811b4e188e02520091ed825 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 26 Jul 2019 17:54:04 -0600
Subject: [PATCH 074/237] Commit JT 072619 - draft doc of norm option
 (doc/src/min_modify.txt)

---
 doc/src/min_modify.txt | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index 9c4d7c8fcb..ecd4795a8f 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -18,6 +18,8 @@ keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor}
     max = maximum distance for line search to move (distance units)
   {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none}
     backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use 
+  {norm} value = {euclidean} or {max}
+    euclidean,max = style of norm to use 
   {alpha_damp} value = damping
     damping = fictitious Gilbert damping for spin minimization (adim)
   {discrete_factor} value = factor
@@ -69,6 +71,14 @@ difference of two large values (energy before and energy after) and
 that difference may be smaller than machine epsilon even if atoms
 could move in the gradient direction to reduce forces further.
 
+The choice of a norm can be modified for the min styles {fire}, 
+{quickmin}, {sd}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} 
+using the {norm} keyword.
+The default {euclidean} norm computes the 2-norm (length) of the
+global force vector. The {max} norm computes the maximum value
+of the 2-norms of all forces in the system.  
+
+
 Keywords {alpha_damp} and {discrete_factor} only make sense when
 a "min_spin"_min_spin.html command is declared. 
 Keyword {alpha_damp} defines an analog of a magnetic Gilbert

From 9609c75073130b19856c3bc0e64068e72254e507 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Tue, 30 Jul 2019 11:16:40 +0000
Subject: [PATCH 075/237] Use descent condition, and no line search as a
 default option for all oso

---
 examples/SPIN/spinmin/in.spinmin_cg.bfo    |  2 +-
 examples/SPIN/spinmin/in.spinmin_lbfgs.bfo |  4 ++--
 src/SPIN/min_spin_oso_cg.cpp               | 14 ++++----------
 src/SPIN/min_spin_oso_cg.h                 |  2 +-
 src/SPIN/min_spin_oso_lbfgs.cpp            | 21 ++++++---------------
 src/SPIN/min_spin_oso_lbfgs.h              |  2 +-
 6 files changed, 15 insertions(+), 30 deletions(-)

diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo
index 776079edb8..8c288763c4 100644
--- a/examples/SPIN/spinmin/in.spinmin_cg.bfo
+++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo
@@ -51,4 +51,4 @@ dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
 
 min_style	spin_oso_cg
 # min_modify 	line spin_none discrete_factor 10.0
-minimize        1.0e-10 1.0e-7 1000 1000
+minimize        1.0e-10 1.0e-10 10000 10000
diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
index ca600f1c2b..6a9104cc9c 100644
--- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
+++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
@@ -50,5 +50,5 @@ compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
 min_style	spin_oso_lbfgs
-min_modify 	line spin_cubic discrete_factor 10.0
-minimize        1.0e-15 1.0e-7 10000 1000
+# min_modify 	line spin_cubic discrete_factor 10.0
+minimize        1.0e-15 1.0e-10 10000 1000
diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp
index 16a95c5c02..f1f2f72436 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_oso_cg.cpp
@@ -561,7 +561,7 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index)
   der_e_cur = e_and_d[1];
   index++;
 
-  if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 10){
+  if (adescent(eprevious,e_and_d[0]) || index == 5){
     MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = b * p_s[i];
@@ -598,20 +598,14 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index)
 }
 
 /* ----------------------------------------------------------------------
-  Approximate Wolfe conditions:
-  William W. Hager and Hongchao Zhang
-  SIAM J. optim., 16(1), 170-192. (23 pages)
+  Approximate descent
 ------------------------------------------------------------------------- */
 
-int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
+int MinSpinOSO_CG::adescent(double phi_0, double phi_j){
 
   double eps = 1.0e-6;
-  double delta = 0.1;
-  double sigma = 0.9;
 
-  if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
-      ((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&
-      (der_phi_j>=sigma*der_phi_0))
+  if (phi_j<=phi_0+eps*fabs(phi_0))
     return 1;
   else
     return 0;
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h
index 30d9adf066..d6dc7c03d0 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_oso_cg.h
@@ -58,7 +58,7 @@ class MinSpinOSO_CG: public Min {
   void rodrigues_rotation(const double *, double *);
   void make_step(double, double *);
   int calc_and_make_step(double, double, int);
-  int awc(double, double, double, double);
+  int adescent(double, double);
   double evaluate_dt();
   double maximum_rotation(double *);
 
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp
index f850879d1a..8623a8bb29 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_oso_lbfgs.cpp
@@ -73,10 +73,7 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
 
   nreplica = universe->nworlds;
   ireplica = universe->iworld;
-  if (nreplica > 1)
-    use_line_search = 0;  // no line search for NEB
-  else
-    use_line_search = 1;
+  use_line_search = 0;  // no line search as default option for LBFGS
 
   maxepsrot = MY_2PI / (100.0);
 
@@ -114,7 +111,7 @@ void MinSpinOSO_LBFGS::init()
 
   // set back use_line_search to 0 if more than one replica
 
-  if (linestyle != 4 && nreplica == 1){
+  if (linestyle == 3 && nreplica == 1){
     use_line_search = 1;
   }
   else{
@@ -694,7 +691,7 @@ int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index)
   der_e_cur = e_and_d[1];
   index++;
 
-  if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 5){
+  if (adescent(eprevious,e_and_d[0]) || index == 5){
     MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
     for (int i = 0; i < 3 * nlocal; i++) {
       p_s[i] = b * p_s[i];
@@ -731,20 +728,14 @@ int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index)
 }
 
 /* ----------------------------------------------------------------------
-  Approximate Wolfe conditions:
-  William W. Hager and Hongchao Zhang
-  SIAM J. optim., 16(1), 170-192. (23 pages)
+  Approximate descent
 ------------------------------------------------------------------------- */
 
-int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
+int MinSpinOSO_LBFGS::adescent(double phi_0, double phi_j){
 
   double eps = 1.0e-6;
-  double delta = 0.1;
-  double sigma = 0.9;
 
-  if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
-     ((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&
-     (der_phi_j>=sigma*der_phi_0))
+  if (phi_j<=phi_0+eps*fabs(phi_0))
     return 1;
   else
     return 0;
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h
index 9bd36afa8b..68fa10921e 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_oso_lbfgs.h
@@ -55,7 +55,7 @@ class MinSpinOSO_LBFGS: public Min {
   void rodrigues_rotation(const double *, double *);
   void make_step(double, double *);
   int calc_and_make_step(double, double, int);
-  int awc(double, double, double, double);
+  int adescent(double, double);
   double maximum_rotation(double *);
 
   double *rho;		// estimation of curvature

From aa3c44ad4af471e3c4cc65734f3abe43179d3b27 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Tue, 30 Jul 2019 12:02:10 +0000
Subject: [PATCH 076/237] modify documentation a bit

---
 doc/src/min_modify.txt |  6 +++---
 doc/src/min_spin.txt   | 11 +++++------
 2 files changed, 8 insertions(+), 9 deletions(-)

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index ecd4795a8f..35a02c47c3 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -97,9 +97,9 @@ two minimization styles is declared.
 The {spin_cubic} performs the line search based on a cubic interpolation
 of the energy along the search direction. The {spin_none} keyword
 deactivates the line search procedure.
-The {spin_none} is a default value for {line} keyword apart from the case when
-single-replica calculations are performed with {spin_oso_lbfgs} that
-uses {spin_cubic} line search.
+The {spin_none} is a default value for {line} keyword for both {spin_oso_lbfgs}
+and {spin_oso_cg}. Convergence of {spin_oso_lbfgs} can be more robust if
+{spin_cubic} line search is used.
 
 [Restrictions:] The line search procedure of styles
 {spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic
diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt
index 77dc008b3e..20c4cde1d7 100644
--- a/doc/src/min_spin.txt
+++ b/doc/src/min_spin.txt
@@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre
 [Examples:]
 
 min_style 	spin_oso_lbfgs 
-min_modify      line spin_none discrete_factor 10.0 :pre
+min_modify      line spin_cubic discrete_factor 10.0 :pre
 
 [Description:]
 
@@ -62,16 +62,15 @@ and uses the adaptive time-step technique in the same way as style {spin}.
 Style {spin_oso_lbfgs} defines an orthogonal spin optimization
 (OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno 
 (L-BFGS) algorithm.
-By default, style {spin_oso_lbfgs} uses a line search procedure
-based on cubic interpolation for
-a single-replica calculation, and it does not use line search procedure
-for a multireplica calculation (such as in case of GNEB calculation).
+By default, style {spin_oso_lbfgs} does not employ line search procedure.
 If the line search procedure is not used then the discrete factor defines
 the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}.
 The default value for Kappa is 10.
+The {spin_cubic} line search can improve
+the convergence of the {spin_oso_lbfgs} algorithm.
 
 The "min_modify"_min_modify.html command can be used to
-deactivate the line search procedure, and to modify the
+activate the line search procedure, and to modify the
 discretization factor {discrete_factor}. 
 
 For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, 

From 74fa4f741571be0bb060462691d76651d10394e8 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 30 Jul 2019 08:58:12 -0600
Subject: [PATCH 077/237] Commit JT 073019 - modified doc
 doc/src/min_modify.txt - tested lattice minimizers with norm styles

---
 doc/src/min_modify.txt | 19 +++++++++++--------
 doc/src/min_spin.txt   | 10 +++++-----
 doc/src/min_style.txt  |  3 +--
 3 files changed, 17 insertions(+), 15 deletions(-)

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index 35a02c47c3..2056655d40 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -13,7 +13,7 @@ min_modify command :h3
 min_modify keyword values ... :pre
 
 one or more keyword/value pairs may be listed :ulb,l
-keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor}
+keyword = {dmax} or {line} or {norm} or {alpha_damp} or {discrete_factor}
   {dmax} value = max
     max = maximum distance for line search to move (distance units)
   {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none}
@@ -71,13 +71,12 @@ difference of two large values (energy before and energy after) and
 that difference may be smaller than machine epsilon even if atoms
 could move in the gradient direction to reduce forces further.
 
-The choice of a norm can be modified for the min styles {fire}, 
-{quickmin}, {sd}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} 
-using the {norm} keyword.
+The choice of a norm can be modified for the min styles {cg}, {sd}, 
+{quickmin}, {fire}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} using 
+the {norm} keyword.
 The default {euclidean} norm computes the 2-norm (length) of the
 global force vector. The {max} norm computes the maximum value
-of the 2-norms of all forces in the system.  
-
+of the 2-norms across all forces in the system.  
 
 Keywords {alpha_damp} and {discrete_factor} only make sense when
 a "min_spin"_min_spin.html command is declared. 
@@ -88,7 +87,6 @@ Keyword {discrete_factor} defines a discretization factor for the
 adaptive timestep used in the {spin} minimization. 
 See "min_spin"_min_spin.html for more information about those
 quantities. 
-Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0.
 
 The choice of a line search algorithm for the {spin_oso_cg} and
 {spin_oso_lbfgs} styles can be specified via the {line} keyword.
@@ -112,4 +110,9 @@ explanation.
 
 [Default:]
 
-The option defaults are dmax = 0.1 and line = quadratic.
+The option defaults are dmax = 0.1, line = quadratic and norm =
+euclidean.
+
+For the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles, the
+option defaults are alpha_damp = 1.0, discrete_factor = 10.0,
+line = spin_none, and norm = euclidean.
diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt
index 20c4cde1d7..575db2dc74 100644
--- a/doc/src/min_spin.txt
+++ b/doc/src/min_spin.txt
@@ -56,7 +56,7 @@ Style {spin_oso_cg} defines an orthogonal spin optimization
 The "min_modify"_min_modify.html command can be used to
 couple the {spin_oso_cg} to a line search procedure, and to modify the 
 discretization factor {discrete_factor}.
-By defualt, the style {spin_oso_cg} does not employ line search procedure and
+By default, style {spin_oso_cg} does not employ the line search procedure 
 and uses the adaptive time-step technique in the same way as style {spin}.
 
 Style {spin_oso_lbfgs} defines an orthogonal spin optimization
@@ -66,8 +66,8 @@ By default, style {spin_oso_lbfgs} does not employ line search procedure.
 If the line search procedure is not used then the discrete factor defines
 the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}.
 The default value for Kappa is 10.
-The {spin_cubic} line search can improve
-the convergence of the {spin_oso_lbfgs} algorithm.
+The {spin_cubic} line search can improve the convergence of the 
+{spin_oso_lbfgs} algorithm.
 
 The "min_modify"_min_modify.html command can be used to
 activate the line search procedure, and to modify the
@@ -95,8 +95,8 @@ freedom for a frozen lattice configuration.
 
 [Default:]
 
-The option defaults are {alpha_damp} = 1.0 and {discrete_factor} =
-10.0.
+The option defaults are {alpha_damp} = 1.0, {discrete_factor} =
+10.0, {line} = spin_none and {norm} = euclidean.
 
 :line
 
diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt
index 081ec17889..7c40fd4947 100644
--- a/doc/src/min_style.txt
+++ b/doc/src/min_style.txt
@@ -11,8 +11,7 @@ min_style command :h3
 
 min_style style :pre
 
-style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin}
-or {spin_oso_cg} or {spin_oso_lbfgs} :ul
+style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {spin_oso_cg} or {spin_oso_lbfgs} :ul
 
 [Examples:]
 

From f4e3186abf95e0b0d6efd165c84a693ca295f448 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 30 Jul 2019 13:10:27 -0600
Subject: [PATCH 078/237] Commit JT 073019 - modified the false_positive file
 to correct errors - improved the doc page of fix nve/spin

---
 doc/src/fix_nve_spin.txt                    | 15 +++++++++++----
 doc/src/min_modify.txt                      |  3 +--
 doc/utils/sphinx-config/false_positives.txt |  5 +++++
 3 files changed, 17 insertions(+), 6 deletions(-)

diff --git a/doc/src/fix_nve_spin.txt b/doc/src/fix_nve_spin.txt
index 7b382bb6ad..30df484e54 100644
--- a/doc/src/fix_nve_spin.txt
+++ b/doc/src/fix_nve_spin.txt
@@ -27,10 +27,16 @@ fix 1 all nve/spin lattice no :pre
 
 Perform a symplectic integration for the spin or spin-lattice system.
 
-The {lattice} keyword defines if the spins are integrated on a lattice
-of fixed atoms (lattice = no), or if atoms are moving (lattice = yes).
+The {lattice} keyword defines whether the spins are integrated on a 
+fixed or moving lattice. 
 
-By default (lattice = yes), a spin-lattice integration is performed.
+If {lattice}=yes, the equations of motion of the atoms are integrated, 
+and a combined spin and lattice calculation is performed.
+This is the default option.
+
+If {lattice}=no, the equations of motion of the atoms are not
+integrated. The lattice degrees of freedom are frozen, and a
+spin dynamics only calculation is performed.
 
 The {nve/spin} fix applies a Suzuki-Trotter decomposition to
 the equations of motion of the spin lattice system, following the scheme:
@@ -63,7 +69,8 @@ instead of "array" is also valid.
 
 "atom_style spin"_atom_style.html, "fix nve"_fix_nve.html
 
-[Default:] none
+[Default:] By default (lattice = yes), a spin-lattice integration is 
+performed.
 
 :line
 
diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index 2056655d40..857c3551aa 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -110,8 +110,7 @@ explanation.
 
 [Default:]
 
-The option defaults are dmax = 0.1, line = quadratic and norm =
-euclidean.
+The option defaults are dmax = 0.1, line = quadratic and norm = euclidean.
 
 For the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles, the
 option defaults are alpha_damp = 1.0, discrete_factor = 10.0,
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 1dea229393..417738998e 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -273,6 +273,7 @@ Broadwell
 Broglie
 brownian
 brownw
+Broyden
 Bryantsev
 Btarget
 btype
@@ -981,6 +982,7 @@ gmask
 Gmask
 gneb
 GNEB
+Goldfarb
 googlemail
 Gordan
 GPa
@@ -1395,6 +1397,7 @@ Laupretre
 lavenderblush
 lawngreen
 lB
+lbfgs
 lbl
 LBtype
 lcbop
@@ -2030,6 +2033,7 @@ Orsi
 ortho
 orthonormal
 orthorhombic
+oso
 ot
 Otype
 Ouldridge
@@ -2493,6 +2497,7 @@ setvel
 sfftw
 Sg
 Shan
+Shanno
 shapex
 shapey
 shapez

From 55a7200246e5f3253d3f964e086a2cee8ba24048 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Wed, 7 Aug 2019 12:13:49 -0700
Subject: [PATCH 079/237] updates to src/fix_langevin.cpp

---
 src/fix_langevin.cpp | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 723f4be2e4..ea0929a236 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -18,10 +18,11 @@
 			 Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation
 ------------------------------------------------------------------------- */
 
-#include "fix_langevin.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <cstdlib>
+#include "fix_langevin.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
@@ -29,6 +30,8 @@
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
+#include "domain.h"
+#include "region.h"
 #include "respa.h"
 #include "comm.h"
 #include "input.h"

From ef3f382f61f436540fe6fc980f6fd40b876c793a Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-015-032.ucdavis.edu>
Date: Wed, 7 Aug 2019 17:27:35 -0700
Subject: [PATCH 080/237] fixed tbias

---
 examples/python/gjf_python/README.md       |  18 -
 examples/python/gjf_python/argon.lmp       | 886 ---------------------
 examples/python/gjf_python/ff-argon.lmp    |  20 -
 examples/python/gjf_python/gjf.py          | 180 -----
 examples/python/gjf_python/lammps_tools.py |  78 --
 src/fix_langevin.cpp                       | 142 +++-
 src/fix_langevin.h                         |   1 +
 7 files changed, 117 insertions(+), 1208 deletions(-)
 delete mode 100644 examples/python/gjf_python/README.md
 delete mode 100644 examples/python/gjf_python/argon.lmp
 delete mode 100644 examples/python/gjf_python/ff-argon.lmp
 delete mode 100644 examples/python/gjf_python/gjf.py
 delete mode 100644 examples/python/gjf_python/lammps_tools.py

diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md
deleted file mode 100644
index 707289f02d..0000000000
--- a/examples/python/gjf_python/README.md
+++ /dev/null
@@ -1,18 +0,0 @@
-# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON
-
-## GJF-2GJ THERMOSTAT
-
-This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat.
-The script will vary the timestep and write thermodynamic output to screen.
-This script has True/False options to change how you would like to dump/write your output.
-
-Example:
-```
-NP=4 #number of processors
-mpirun -np $NP python gjf.py
-```
-
-## Required LAMMPS packages: MOLECULE package
-## LAMMPS COMPILE MODE: SHLIB
-## LAMMPS OPTIONAL INSTALL: make install-python
-## Required Python packages: mpi4py 
diff --git a/examples/python/gjf_python/argon.lmp b/examples/python/gjf_python/argon.lmp
deleted file mode 100644
index 00214b4c54..0000000000
--- a/examples/python/gjf_python/argon.lmp
+++ /dev/null
@@ -1,886 +0,0 @@
-LAMMPS description
-
-     864      atoms    
-       0      bonds    
-       0      angles   
-       0      dihedrals
-       0      impropers
-
-       1      atom types    
-       0      bond types    
-       0      angle types   
-       0      dihedral types
-       0      improper types
-
-
-  0.0000000      32.146000     xlo xhi
-  0.0000000      32.146000     ylo yhi
-  0.0000000      32.146000     zlo zhi
-
- Atoms
-
-      1      1      1      0.0000000      0.0000000      2.6790000      2.6790000
-      2      2      1      0.0000000      0.0000000      2.6790000      8.0360000
-      3      3      1      0.0000000      0.0000000      2.6790000     13.3940000
-      4      4      1      0.0000000      0.0000000      2.6790000     18.7520000
-      5      5      1      0.0000000      0.0000000      2.6790000     24.1090000
-      6      6      1      0.0000000      0.0000000      2.6790000     29.4670000
-      7      7      1      0.0000000      0.0000000      8.0360000      2.6790000
-      8      8      1      0.0000000      0.0000000      8.0360000      8.0360000
-      9      9      1      0.0000000      0.0000000      8.0360000     13.3940000
-     10     10      1      0.0000000      0.0000000      8.0360000     18.7520000
-     11     11      1      0.0000000      0.0000000      8.0360000     24.1090000
-     12     12      1      0.0000000      0.0000000      8.0360000     29.4670000
-     13     13      1      0.0000000      0.0000000     13.3940000      2.6790000
-     14     14      1      0.0000000      0.0000000     13.3940000      8.0360000
-     15     15      1      0.0000000      0.0000000     13.3940000     13.3940000
-     16     16      1      0.0000000      0.0000000     13.3940000     18.7520000
-     17     17      1      0.0000000      0.0000000     13.3940000     24.1090000
-     18     18      1      0.0000000      0.0000000     13.3940000     29.4670000
-     19     19      1      0.0000000      0.0000000     18.7520000      2.6790000
-     20     20      1      0.0000000      0.0000000     18.7520000      8.0360000
-     21     21      1      0.0000000      0.0000000     18.7520000     13.3940000
-     22     22      1      0.0000000      0.0000000     18.7520000     18.7520000
-     23     23      1      0.0000000      0.0000000     18.7520000     24.1090000
-     24     24      1      0.0000000      0.0000000     18.7520000     29.4670000
-     25     25      1      0.0000000      0.0000000     24.1090000      2.6790000
-     26     26      1      0.0000000      0.0000000     24.1090000      8.0360000
-     27     27      1      0.0000000      0.0000000     24.1090000     13.3940000
-     28     28      1      0.0000000      0.0000000     24.1090000     18.7520000
-     29     29      1      0.0000000      0.0000000     24.1090000     24.1090000
-     30     30      1      0.0000000      0.0000000     24.1090000     29.4670000
-     31     31      1      0.0000000      0.0000000     29.4670000      2.6790000
-     32     32      1      0.0000000      0.0000000     29.4670000      8.0360000
-     33     33      1      0.0000000      0.0000000     29.4670000     13.3940000
-     34     34      1      0.0000000      0.0000000     29.4670000     18.7520000
-     35     35      1      0.0000000      0.0000000     29.4670000     24.1090000
-     36     36      1      0.0000000      0.0000000     29.4670000     29.4670000
-     37     37      1      0.0000000      5.3580000      2.6790000      2.6790000
-     38     38      1      0.0000000      5.3580000      2.6790000      8.0360000
-     39     39      1      0.0000000      5.3580000      2.6790000     13.3940000
-     40     40      1      0.0000000      5.3580000      2.6790000     18.7520000
-     41     41      1      0.0000000      5.3580000      2.6790000     24.1090000
-     42     42      1      0.0000000      5.3580000      2.6790000     29.4670000
-     43     43      1      0.0000000      5.3580000      8.0360000      2.6790000
-     44     44      1      0.0000000      5.3580000      8.0360000      8.0360000
-     45     45      1      0.0000000      5.3580000      8.0360000     13.3940000
-     46     46      1      0.0000000      5.3580000      8.0360000     18.7520000
-     47     47      1      0.0000000      5.3580000      8.0360000     24.1090000
-     48     48      1      0.0000000      5.3580000      8.0360000     29.4670000
-     49     49      1      0.0000000      5.3580000     13.3940000      2.6790000
-     50     50      1      0.0000000      5.3580000     13.3940000      8.0360000
-     51     51      1      0.0000000      5.3580000     13.3940000     13.3940000
-     52     52      1      0.0000000      5.3580000     13.3940000     18.7520000
-     53     53      1      0.0000000      5.3580000     13.3940000     24.1090000
-     54     54      1      0.0000000      5.3580000     13.3940000     29.4670000
-     55     55      1      0.0000000      5.3580000     18.7520000      2.6790000
-     56     56      1      0.0000000      5.3580000     18.7520000      8.0360000
-     57     57      1      0.0000000      5.3580000     18.7520000     13.3940000
-     58     58      1      0.0000000      5.3580000     18.7520000     18.7520000
-     59     59      1      0.0000000      5.3580000     18.7520000     24.1090000
-     60     60      1      0.0000000      5.3580000     18.7520000     29.4670000
-     61     61      1      0.0000000      5.3580000     24.1090000      2.6790000
-     62     62      1      0.0000000      5.3580000     24.1090000      8.0360000
-     63     63      1      0.0000000      5.3580000     24.1090000     13.3940000
-     64     64      1      0.0000000      5.3580000     24.1090000     18.7520000
-     65     65      1      0.0000000      5.3580000     24.1090000     24.1090000
-     66     66      1      0.0000000      5.3580000     24.1090000     29.4670000
-     67     67      1      0.0000000      5.3580000     29.4670000      2.6790000
-     68     68      1      0.0000000      5.3580000     29.4670000      8.0360000
-     69     69      1      0.0000000      5.3580000     29.4670000     13.3940000
-     70     70      1      0.0000000      5.3580000     29.4670000     18.7520000
-     71     71      1      0.0000000      5.3580000     29.4670000     24.1090000
-     72     72      1      0.0000000      5.3580000     29.4670000     29.4670000
-     73     73      1      0.0000000     10.7150000      2.6790000      2.6790000
-     74     74      1      0.0000000     10.7150000      2.6790000      8.0360000
-     75     75      1      0.0000000     10.7150000      2.6790000     13.3940000
-     76     76      1      0.0000000     10.7150000      2.6790000     18.7520000
-     77     77      1      0.0000000     10.7150000      2.6790000     24.1090000
-     78     78      1      0.0000000     10.7150000      2.6790000     29.4670000
-     79     79      1      0.0000000     10.7150000      8.0360000      2.6790000
-     80     80      1      0.0000000     10.7150000      8.0360000      8.0360000
-     81     81      1      0.0000000     10.7150000      8.0360000     13.3940000
-     82     82      1      0.0000000     10.7150000      8.0360000     18.7520000
-     83     83      1      0.0000000     10.7150000      8.0360000     24.1090000
-     84     84      1      0.0000000     10.7150000      8.0360000     29.4670000
-     85     85      1      0.0000000     10.7150000     13.3940000      2.6790000
-     86     86      1      0.0000000     10.7150000     13.3940000      8.0360000
-     87     87      1      0.0000000     10.7150000     13.3940000     13.3940000
-     88     88      1      0.0000000     10.7150000     13.3940000     18.7520000
-     89     89      1      0.0000000     10.7150000     13.3940000     24.1090000
-     90     90      1      0.0000000     10.7150000     13.3940000     29.4670000
-     91     91      1      0.0000000     10.7150000     18.7520000      2.6790000
-     92     92      1      0.0000000     10.7150000     18.7520000      8.0360000
-     93     93      1      0.0000000     10.7150000     18.7520000     13.3940000
-     94     94      1      0.0000000     10.7150000     18.7520000     18.7520000
-     95     95      1      0.0000000     10.7150000     18.7520000     24.1090000
-     96     96      1      0.0000000     10.7150000     18.7520000     29.4670000
-     97     97      1      0.0000000     10.7150000     24.1090000      2.6790000
-     98     98      1      0.0000000     10.7150000     24.1090000      8.0360000
-     99     99      1      0.0000000     10.7150000     24.1090000     13.3940000
-    100    100      1      0.0000000     10.7150000     24.1090000     18.7520000
-    101    101      1      0.0000000     10.7150000     24.1090000     24.1090000
-    102    102      1      0.0000000     10.7150000     24.1090000     29.4670000
-    103    103      1      0.0000000     10.7150000     29.4670000      2.6790000
-    104    104      1      0.0000000     10.7150000     29.4670000      8.0360000
-    105    105      1      0.0000000     10.7150000     29.4670000     13.3940000
-    106    106      1      0.0000000     10.7150000     29.4670000     18.7520000
-    107    107      1      0.0000000     10.7150000     29.4670000     24.1090000
-    108    108      1      0.0000000     10.7150000     29.4670000     29.4670000
-    109    109      1      0.0000000     16.0730000      2.6790000      2.6790000
-    110    110      1      0.0000000     16.0730000      2.6790000      8.0360000
-    111    111      1      0.0000000     16.0730000      2.6790000     13.3940000
-    112    112      1      0.0000000     16.0730000      2.6790000     18.7520000
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-    689    689      1      0.0000000      5.3580000      5.3580000     26.7880000
-    690    690      1      0.0000000      5.3580000      5.3580000     32.1460000
-    691    691      1      0.0000000      5.3580000     10.7150000      5.3580000
-    692    692      1      0.0000000      5.3580000     10.7150000     10.7150000
-    693    693      1      0.0000000      5.3580000     10.7150000     16.0730000
-    694    694      1      0.0000000      5.3580000     10.7150000     21.4310000
-    695    695      1      0.0000000      5.3580000     10.7150000     26.7880000
-    696    696      1      0.0000000      5.3580000     10.7150000     32.1460000
-    697    697      1      0.0000000      5.3580000     16.0730000      5.3580000
-    698    698      1      0.0000000      5.3580000     16.0730000     10.7150000
-    699    699      1      0.0000000      5.3580000     16.0730000     16.0730000
-    700    700      1      0.0000000      5.3580000     16.0730000     21.4310000
-    701    701      1      0.0000000      5.3580000     16.0730000     26.7880000
-    702    702      1      0.0000000      5.3580000     16.0730000     32.1460000
-    703    703      1      0.0000000      5.3580000     21.4310000      5.3580000
-    704    704      1      0.0000000      5.3580000     21.4310000     10.7150000
-    705    705      1      0.0000000      5.3580000     21.4310000     16.0730000
-    706    706      1      0.0000000      5.3580000     21.4310000     21.4310000
-    707    707      1      0.0000000      5.3580000     21.4310000     26.7880000
-    708    708      1      0.0000000      5.3580000     21.4310000     32.1460000
-    709    709      1      0.0000000      5.3580000     26.7880000      5.3580000
-    710    710      1      0.0000000      5.3580000     26.7880000     10.7150000
-    711    711      1      0.0000000      5.3580000     26.7880000     16.0730000
-    712    712      1      0.0000000      5.3580000     26.7880000     21.4310000
-    713    713      1      0.0000000      5.3580000     26.7880000     26.7880000
-    714    714      1      0.0000000      5.3580000     26.7880000     32.1460000
-    715    715      1      0.0000000      5.3580000     32.1460000      5.3580000
-    716    716      1      0.0000000      5.3580000     32.1460000     10.7150000
-    717    717      1      0.0000000      5.3580000     32.1460000     16.0730000
-    718    718      1      0.0000000      5.3580000     32.1460000     21.4310000
-    719    719      1      0.0000000      5.3580000     32.1460000     26.7880000
-    720    720      1      0.0000000      5.3580000     32.1460000     32.1460000
-    721    721      1      0.0000000     10.7150000      5.3580000      5.3580000
-    722    722      1      0.0000000     10.7150000      5.3580000     10.7150000
-    723    723      1      0.0000000     10.7150000      5.3580000     16.0730000
-    724    724      1      0.0000000     10.7150000      5.3580000     21.4310000
-    725    725      1      0.0000000     10.7150000      5.3580000     26.7880000
-    726    726      1      0.0000000     10.7150000      5.3580000     32.1460000
-    727    727      1      0.0000000     10.7150000     10.7150000      5.3580000
-    728    728      1      0.0000000     10.7150000     10.7150000     10.7150000
-    729    729      1      0.0000000     10.7150000     10.7150000     16.0730000
-    730    730      1      0.0000000     10.7150000     10.7150000     21.4310000
-    731    731      1      0.0000000     10.7150000     10.7150000     26.7880000
-    732    732      1      0.0000000     10.7150000     10.7150000     32.1460000
-    733    733      1      0.0000000     10.7150000     16.0730000      5.3580000
-    734    734      1      0.0000000     10.7150000     16.0730000     10.7150000
-    735    735      1      0.0000000     10.7150000     16.0730000     16.0730000
-    736    736      1      0.0000000     10.7150000     16.0730000     21.4310000
-    737    737      1      0.0000000     10.7150000     16.0730000     26.7880000
-    738    738      1      0.0000000     10.7150000     16.0730000     32.1460000
-    739    739      1      0.0000000     10.7150000     21.4310000      5.3580000
-    740    740      1      0.0000000     10.7150000     21.4310000     10.7150000
-    741    741      1      0.0000000     10.7150000     21.4310000     16.0730000
-    742    742      1      0.0000000     10.7150000     21.4310000     21.4310000
-    743    743      1      0.0000000     10.7150000     21.4310000     26.7880000
-    744    744      1      0.0000000     10.7150000     21.4310000     32.1460000
-    745    745      1      0.0000000     10.7150000     26.7880000      5.3580000
-    746    746      1      0.0000000     10.7150000     26.7880000     10.7150000
-    747    747      1      0.0000000     10.7150000     26.7880000     16.0730000
-    748    748      1      0.0000000     10.7150000     26.7880000     21.4310000
-    749    749      1      0.0000000     10.7150000     26.7880000     26.7880000
-    750    750      1      0.0000000     10.7150000     26.7880000     32.1460000
-    751    751      1      0.0000000     10.7150000     32.1460000      5.3580000
-    752    752      1      0.0000000     10.7150000     32.1460000     10.7150000
-    753    753      1      0.0000000     10.7150000     32.1460000     16.0730000
-    754    754      1      0.0000000     10.7150000     32.1460000     21.4310000
-    755    755      1      0.0000000     10.7150000     32.1460000     26.7880000
-    756    756      1      0.0000000     10.7150000     32.1460000     32.1460000
-    757    757      1      0.0000000     16.0730000      5.3580000      5.3580000
-    758    758      1      0.0000000     16.0730000      5.3580000     10.7150000
-    759    759      1      0.0000000     16.0730000      5.3580000     16.0730000
-    760    760      1      0.0000000     16.0730000      5.3580000     21.4310000
-    761    761      1      0.0000000     16.0730000      5.3580000     26.7880000
-    762    762      1      0.0000000     16.0730000      5.3580000     32.1460000
-    763    763      1      0.0000000     16.0730000     10.7150000      5.3580000
-    764    764      1      0.0000000     16.0730000     10.7150000     10.7150000
-    765    765      1      0.0000000     16.0730000     10.7150000     16.0730000
-    766    766      1      0.0000000     16.0730000     10.7150000     21.4310000
-    767    767      1      0.0000000     16.0730000     10.7150000     26.7880000
-    768    768      1      0.0000000     16.0730000     10.7150000     32.1460000
-    769    769      1      0.0000000     16.0730000     16.0730000      5.3580000
-    770    770      1      0.0000000     16.0730000     16.0730000     10.7150000
-    771    771      1      0.0000000     16.0730000     16.0730000     16.0730000
-    772    772      1      0.0000000     16.0730000     16.0730000     21.4310000
-    773    773      1      0.0000000     16.0730000     16.0730000     26.7880000
-    774    774      1      0.0000000     16.0730000     16.0730000     32.1460000
-    775    775      1      0.0000000     16.0730000     21.4310000      5.3580000
-    776    776      1      0.0000000     16.0730000     21.4310000     10.7150000
-    777    777      1      0.0000000     16.0730000     21.4310000     16.0730000
-    778    778      1      0.0000000     16.0730000     21.4310000     21.4310000
-    779    779      1      0.0000000     16.0730000     21.4310000     26.7880000
-    780    780      1      0.0000000     16.0730000     21.4310000     32.1460000
-    781    781      1      0.0000000     16.0730000     26.7880000      5.3580000
-    782    782      1      0.0000000     16.0730000     26.7880000     10.7150000
-    783    783      1      0.0000000     16.0730000     26.7880000     16.0730000
-    784    784      1      0.0000000     16.0730000     26.7880000     21.4310000
-    785    785      1      0.0000000     16.0730000     26.7880000     26.7880000
-    786    786      1      0.0000000     16.0730000     26.7880000     32.1460000
-    787    787      1      0.0000000     16.0730000     32.1460000      5.3580000
-    788    788      1      0.0000000     16.0730000     32.1460000     10.7150000
-    789    789      1      0.0000000     16.0730000     32.1460000     16.0730000
-    790    790      1      0.0000000     16.0730000     32.1460000     21.4310000
-    791    791      1      0.0000000     16.0730000     32.1460000     26.7880000
-    792    792      1      0.0000000     16.0730000     32.1460000     32.1460000
-    793    793      1      0.0000000     21.4310000      5.3580000      5.3580000
-    794    794      1      0.0000000     21.4310000      5.3580000     10.7150000
-    795    795      1      0.0000000     21.4310000      5.3580000     16.0730000
-    796    796      1      0.0000000     21.4310000      5.3580000     21.4310000
-    797    797      1      0.0000000     21.4310000      5.3580000     26.7880000
-    798    798      1      0.0000000     21.4310000      5.3580000     32.1460000
-    799    799      1      0.0000000     21.4310000     10.7150000      5.3580000
-    800    800      1      0.0000000     21.4310000     10.7150000     10.7150000
-    801    801      1      0.0000000     21.4310000     10.7150000     16.0730000
-    802    802      1      0.0000000     21.4310000     10.7150000     21.4310000
-    803    803      1      0.0000000     21.4310000     10.7150000     26.7880000
-    804    804      1      0.0000000     21.4310000     10.7150000     32.1460000
-    805    805      1      0.0000000     21.4310000     16.0730000      5.3580000
-    806    806      1      0.0000000     21.4310000     16.0730000     10.7150000
-    807    807      1      0.0000000     21.4310000     16.0730000     16.0730000
-    808    808      1      0.0000000     21.4310000     16.0730000     21.4310000
-    809    809      1      0.0000000     21.4310000     16.0730000     26.7880000
-    810    810      1      0.0000000     21.4310000     16.0730000     32.1460000
-    811    811      1      0.0000000     21.4310000     21.4310000      5.3580000
-    812    812      1      0.0000000     21.4310000     21.4310000     10.7150000
-    813    813      1      0.0000000     21.4310000     21.4310000     16.0730000
-    814    814      1      0.0000000     21.4310000     21.4310000     21.4310000
-    815    815      1      0.0000000     21.4310000     21.4310000     26.7880000
-    816    816      1      0.0000000     21.4310000     21.4310000     32.1460000
-    817    817      1      0.0000000     21.4310000     26.7880000      5.3580000
-    818    818      1      0.0000000     21.4310000     26.7880000     10.7150000
-    819    819      1      0.0000000     21.4310000     26.7880000     16.0730000
-    820    820      1      0.0000000     21.4310000     26.7880000     21.4310000
-    821    821      1      0.0000000     21.4310000     26.7880000     26.7880000
-    822    822      1      0.0000000     21.4310000     26.7880000     32.1460000
-    823    823      1      0.0000000     21.4310000     32.1460000      5.3580000
-    824    824      1      0.0000000     21.4310000     32.1460000     10.7150000
-    825    825      1      0.0000000     21.4310000     32.1460000     16.0730000
-    826    826      1      0.0000000     21.4310000     32.1460000     21.4310000
-    827    827      1      0.0000000     21.4310000     32.1460000     26.7880000
-    828    828      1      0.0000000     21.4310000     32.1460000     32.1460000
-    829    829      1      0.0000000     26.7880000      5.3580000      5.3580000
-    830    830      1      0.0000000     26.7880000      5.3580000     10.7150000
-    831    831      1      0.0000000     26.7880000      5.3580000     16.0730000
-    832    832      1      0.0000000     26.7880000      5.3580000     21.4310000
-    833    833      1      0.0000000     26.7880000      5.3580000     26.7880000
-    834    834      1      0.0000000     26.7880000      5.3580000     32.1460000
-    835    835      1      0.0000000     26.7880000     10.7150000      5.3580000
-    836    836      1      0.0000000     26.7880000     10.7150000     10.7150000
-    837    837      1      0.0000000     26.7880000     10.7150000     16.0730000
-    838    838      1      0.0000000     26.7880000     10.7150000     21.4310000
-    839    839      1      0.0000000     26.7880000     10.7150000     26.7880000
-    840    840      1      0.0000000     26.7880000     10.7150000     32.1460000
-    841    841      1      0.0000000     26.7880000     16.0730000      5.3580000
-    842    842      1      0.0000000     26.7880000     16.0730000     10.7150000
-    843    843      1      0.0000000     26.7880000     16.0730000     16.0730000
-    844    844      1      0.0000000     26.7880000     16.0730000     21.4310000
-    845    845      1      0.0000000     26.7880000     16.0730000     26.7880000
-    846    846      1      0.0000000     26.7880000     16.0730000     32.1460000
-    847    847      1      0.0000000     26.7880000     21.4310000      5.3580000
-    848    848      1      0.0000000     26.7880000     21.4310000     10.7150000
-    849    849      1      0.0000000     26.7880000     21.4310000     16.0730000
-    850    850      1      0.0000000     26.7880000     21.4310000     21.4310000
-    851    851      1      0.0000000     26.7880000     21.4310000     26.7880000
-    852    852      1      0.0000000     26.7880000     21.4310000     32.1460000
-    853    853      1      0.0000000     26.7880000     26.7880000      5.3580000
-    854    854      1      0.0000000     26.7880000     26.7880000     10.7150000
-    855    855      1      0.0000000     26.7880000     26.7880000     16.0730000
-    856    856      1      0.0000000     26.7880000     26.7880000     21.4310000
-    857    857      1      0.0000000     26.7880000     26.7880000     26.7880000
-    858    858      1      0.0000000     26.7880000     26.7880000     32.1460000
-    859    859      1      0.0000000     26.7880000     32.1460000      5.3580000
-    860    860      1      0.0000000     26.7880000     32.1460000     10.7150000
-    861    861      1      0.0000000     26.7880000     32.1460000     16.0730000
-    862    862      1      0.0000000     26.7880000     32.1460000     21.4310000
-    863    863      1      0.0000000     26.7880000     32.1460000     26.7880000
-    864    864      1      0.0000000     26.7880000     32.1460000     32.1460000
-
diff --git a/examples/python/gjf_python/ff-argon.lmp b/examples/python/gjf_python/ff-argon.lmp
deleted file mode 100644
index b6f7bc931a..0000000000
--- a/examples/python/gjf_python/ff-argon.lmp
+++ /dev/null
@@ -1,20 +0,0 @@
-#############################
-#Atoms types - mass - charge#
-#############################
-#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
-
-variable Ar equal 1
-
-#############
-#Atom Masses#
-#############
-
-mass ${Ar}      39.903
-
-###########################
-#Pair Potentials - Tersoff#
-###########################
-
-pair_style      lj/cubic
-pair_coeff      * * 0.0102701 3.42
-
diff --git a/examples/python/gjf_python/gjf.py b/examples/python/gjf_python/gjf.py
deleted file mode 100644
index 37fc28bb79..0000000000
--- a/examples/python/gjf_python/gjf.py
+++ /dev/null
@@ -1,180 +0,0 @@
-"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019"""
-
-from mpi4py import MPI
-from lammps import lammps
-import lammps_tools as lt
-import numpy as np
-
-comm = MPI.COMM_WORLD
-rank = comm.Get_rank()
-
-""" LAMMPS  VARIABLES """
-
-# new file or restart
-run_no = 0
-
-# data files
-infile = "argon.lmp"
-restart_file = "final_restart.{}".format(run_no)
-ff_file = "ff-argon.lmp"
-outfile = "output.dat"
-
-# write final_restart
-write_final_restart = False
-
-# random numbers
-seed0 = 2357
-seed1 = 26588
-seed2 = 10669
-
-# MD Parameters
-# number of steps
-nsteps = 50000
-# timestep
-# dt = 0.001
-# starting simulation temp
-temp_start = 10
-# final simulation temp
-temp_final = 10
-# relaxation time
-trel = 1
-# trajectory frequency
-ntraj = 0
-
-# Ensemble 0 = GJF u, 1 = GJF v, 2 = Nose-Hoover, 3 = Langevin, 4 = BDP (Currently all NVT)
-ensemble = 0
-
-# Output Parameters
-nthermo = 200
-nout = int(nsteps / nthermo)  # Important
-
-# output to screen and log file?
-lammps_output = False
-# Lammps Thermo
-thermo = False
-
-python_output = True
-
-# Write output to file?
-write_output = False
-
-if write_output is True:
-    data = open("{}".format(outfile), "w")
-
-if python_output is True:
-    if rank == 0:
-        print("dt, temp, ke, fke, pe, fpe")
-
-for j in range(20):
-
-    # timestep
-    dt = 0.005*(j+1)
-
-    if lammps_output is True:
-        lmp = lammps()
-    else:
-        lmp = lammps(cmdargs=["-screen", "none", "-log", "none"])
-
-    lmp.command("atom_style full")
-    lmp.command("units metal")
-    lmp.command("processors * * *")
-    lmp.command("neighbor 1 bin")
-    lmp.command("boundary p p p")
-
-    if run_no is 0:
-        lmp.command("read_data {}".format(infile))
-    else:
-        lmp.command("read_restart final_restart".format(run_no-1))
-
-    if thermo is True:
-        lmp.command("thermo_style custom time temp  pe ke press vol  cpu")
-        lmp.command("thermo {}".format(nthermo))
-        lmp.command("thermo_modify flush yes")
-
-    lmp.file("{}".format(ff_file))
-    lmp.command("timestep {}".format(dt))
-
-    # get_per_atom_compute example with dim of two and within a group
-    # lmp.command("region rand block 5 20 5 20 5 20")
-    # lmp.command("group rand region rand")
-    # lmp.command("compute x rand property/atom x y")
-    # test = get_per_atom_compute(comm, lmp, "x", 2, group="rand")
-
-    lmp.command("compute ke all ke/atom")
-
-    lmp.command("compute pe all pe")
-
-    if ntraj != 0:
-        lmp.command("dump 1 all dcd {} trajectory.dcd".format(ntraj))
-        lmp.command("dump_modify 1 unwrap yes")
-
-    if run_no == 0:
-        lmp.command("velocity all create {} {} mom yes dist gaussian".format(temp_start, seed0))
-    lmp.command("fix nve all nve")
-
-    if ensemble == 0:
-        # gjf u
-        lmp.command("fix lang all langevin {} {} {} {} gjf yes halfstep yes".format(
-            temp_start, temp_final, trel, seed1))
-    elif ensemble == 1:
-        # gjf v
-        lmp.command("fix lang all langevin {} {} {} {} gjf yes".format(
-            temp_start, temp_final, trel, seed1))
-    elif ensemble == 2:
-        # NH
-        lmp.command("fix nvt all nvt temp {} {} {}".format(
-            temp_start, temp_final, trel))
-    elif ensemble == 3:
-        # lang
-        lmp.command("fix lang all langevin {} {} {} {} tally yes zero yes".format(
-            temp_start, temp_final, trel, seed1))
-    elif ensemble == 4:
-        # BDP
-        lmp.command("fix stoch all temp/csvr {} {} {} {}".format(
-            temp_start, temp_final, trel, seed1))
-
-    natoms = lmp.extract_global("natoms", 0)
-    nlocal = lmp.extract_global("nlocal", 0)
-    ke_sum = lt.get_per_atom_compute(comm, lmp, "ke")
-    ke_2 = ke_sum**2
-    pe_sum = 0
-    pe_2 = 0
-    temp_sum = 0
-
-    for i in range(nout):
-        nlocal = lmp.extract_global("nlocal", 0)
-        lmp.command("run {} pre no post no".format(nthermo))
-        temp = lmp.extract_compute("thermo_temp", 0, 0)
-        ke = lt.get_per_atom_compute(comm, lmp, "ke")
-        pe = lmp.extract_compute("pe", 0, 0)
-        ke_sum += ke
-        ke_2 += ke**2
-        pe_sum += pe
-        pe_2 += pe**2
-        temp_sum += temp
-
-        if python_output is True:
-            if rank == 0:
-                print("Time: {:.6f}, Temp: {:.6f}, KE: {:.6f}, PE: {:.6f}".format(
-                    i*nthermo*dt, temp, ke.sum(), pe))
-
-    if write_final_restart is True:
-        lmp.command("write_restart {}".format(restart_file))
-
-    if rank == 0:
-        ke = ke_sum.sum() / (nout + 1)
-        fke = (np.sqrt((ke_2 - ke_sum ** 2 / (nout + 1)) / (nout + 1))).sum()
-        pe = pe_sum / nout
-        fpe = np.sqrt((pe_2 - pe_sum ** 2 / nout) / nout)
-        temp = temp_sum / nout
-
-        if python_output is True:
-            print(dt, temp, ke, fke, pe, fpe)
-
-        if write_output is True:
-            data.write("{:.6f} {:.6f} {:.6f} {:.6f} {:.6f} {:.6f}\n".format(
-                dt, temp, ke, fke, pe, fpe))
-            data.flush()
-
-if write_output is True:
-    data.close()
diff --git a/examples/python/gjf_python/lammps_tools.py b/examples/python/gjf_python/lammps_tools.py
deleted file mode 100644
index f9f25eaa28..0000000000
--- a/examples/python/gjf_python/lammps_tools.py
+++ /dev/null
@@ -1,78 +0,0 @@
-"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019"""
-
-from mpi4py import MPI
-import numpy as np
-import ctypes as ctypes
-
-""" USEFULL LAMMPS FUNCTION """
-
-
-def get_nlocal(lmp):
-
-    nlocal = lmp.extract_global("nlocal", 0)
-
-    return nlocal
-
-
-def get_aid(lmp, group=None):
-
-    if group is None:
-        c_aid = lmp.extract_atom("id", 0)
-        ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_int32 * get_nlocal(lmp)))
-        aid = np.frombuffer(ptr.contents, dtype=np.int32)
-    else:
-        try:
-            c_aid = lmp.extract_variable("aid", group, 1)
-            ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_double * get_nlocal(lmp)))
-            aid = np.frombuffer(ptr.contents, dtype=np.double)
-        except ValueError:
-            lmp.command("variable aid atom id")
-            aid = get_aid(lmp, group)
-
-    return aid
-
-
-def get_per_atom_compute(comm, lmp, name, dim=1, dtype="double", group=None):
-    laid = get_aid(lmp, group)
-    nlocal = get_nlocal(lmp)
-    ngroup = comm.allgather(laid)
-    type = dim
-    if dim > 1:
-        type = 2
-    for array in ngroup:
-        try:
-            aid = np.concatenate((aid, array))
-        except UnboundLocalError:
-            aid = array
-    if dtype == "double":
-        mem_type = ctypes.c_double
-    elif dtype == "integer":
-        mem_type = ctypes.c_int
-    elif dtype == "bigint":
-        mem_type = ctypes.c_int32
-    else:
-        print("{} not implemented".format(dtype))
-        return
-
-    tmp = lmp.extract_compute(name, 1, type)
-    if type == 1:
-        ptr = ctypes.cast(tmp, ctypes.POINTER(mem_type * nlocal))
-    else:
-        ptr = ctypes.cast(tmp[0], ctypes.POINTER(mem_type * nlocal * dim))
-    lcompute = comm.allgather(np.frombuffer(ptr.contents).reshape((-1, dim)))
-    for array in lcompute:
-        try:
-            compute = np.concatenate((compute, array))
-        except UnboundLocalError:
-            compute = array
-
-    aid = np.expand_dims(aid, axis=1)
-
-    compute = np.concatenate((aid, compute), axis=-1)
-    compute = compute[compute[..., 0] != 0]
-    compute = compute[compute[..., 0].argsort()][..., 1:]
-
-    if dim == 1:
-        compute = np.squeeze(compute, axis=-1)
-
-    return compute
\ No newline at end of file
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index ea0929a236..36671ba6a4 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -18,11 +18,10 @@
 			 Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation
 ------------------------------------------------------------------------- */
 
+#include "fix_langevin.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <cstdlib>
-#include "fix_langevin.h"
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
@@ -30,8 +29,6 @@
 #include "update.h"
 #include "modify.h"
 #include "compute.h"
-#include "domain.h"
-#include "region.h"
 #include "respa.h"
 #include "comm.h"
 #include "input.h"
@@ -55,7 +52,8 @@ enum{CONSTANT,EQUAL,ATOM};
 FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL),
-  flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL)
+  flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL),
+  lv(NULL), wildcard(NULL), bias(NULL)
 {
   if (narg < 7) error->all(FLERR,"Illegal fix langevin command");
 
@@ -112,7 +110,10 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"gjf") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
       if (strcmp(arg[iarg+1],"no") == 0) gjfflag = 0;
-      else if (strcmp(arg[iarg+1],"yes") == 0) gjfflag = 1;
+      else if (strcmp(arg[iarg+1],"yes") == 0)
+        error->all(FLERR,"GJF yes keyword is deprecated.\nPlease use vhalf or vfull.");
+      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; hsflag = 0;}
+      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; hsflag = 1;}
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"omega") == 0) {
@@ -141,14 +142,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1;
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"halfstep") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      if (gjfflag == 0) error->all(FLERR,"GJF must be set");
-      if (tallyflag == 0) error->warning(FLERR,"Careful, tally is untested");
-      if (strcmp(arg[iarg+1],"no") == 0) hsflag = 0;
-      else if (strcmp(arg[iarg+1],"yes") == 0) hsflag = 1;
-      else error->all(FLERR,"Illegal fix langevin command");
-      iarg += 2;
     } else error->all(FLERR,"Illegal fix langevin command");
   }
 
@@ -168,6 +161,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   franprev = NULL;
   wildcard = NULL;
   lv = NULL;
+  bias = NULL;
   tforce = NULL;
   maxatom1 = maxatom2 = 0;
 
@@ -218,6 +212,7 @@ FixLangevin::~FixLangevin()
     memory->destroy(franprev);
     memory->destroy(wildcard);
     if (hsflag) memory->destroy(lv);
+    if (temperature && temperature->tempbias) memory->destroy(bias);
     atom->delete_callback(id,0);
   }
 }
@@ -300,6 +295,9 @@ void FixLangevin::init()
   if (strstr(update->integrate_style,"respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
+  if (strstr(update->integrate_style,"respa"))
+    error->one(FLERR,"Fix langevin gjf not implemented with respa capabilities");
+
   if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period);
 
 }
@@ -331,6 +329,11 @@ void FixLangevin::setup(int vflag)
       wildcard[i][0] = v[i][0];
       wildcard[i][1] = v[i][1];
       wildcard[i][2] = v[i][2];
+      if (tbiasflag == BIAS) {
+        bias[i][0] = 0.0;
+        bias[i][1] = 0.0;
+        bias[i][2] = 0.0;
+      }
     }
   }
 }
@@ -357,34 +360,95 @@ void FixLangevin::post_integrate()
   int nlocal = atom->nlocal;
   if (igroup == atom->firstgroup) nlocal = atom->nfirst;
 
+  if (tbiasflag == BIAS) {
+    double b[3] = {0.0, 0.0, 0.0};
+    for (int i = 0; i < nlocal; i++) {
+      bias[i][0] = v[i][0];
+      bias[i][1] = v[i][1];
+      bias[i][2] = v[i][2];
+      v[i][0] = wildcard[i][0];
+      v[i][1] = wildcard[i][1];
+      v[i][2] = wildcard[i][2];
+    }
+    temperature->compute_scalar();
+    for (int i = 0; i < nlocal; i++) {
+      temperature->remove_bias(i, v[i]);
+      wildcard[i][0] = v[i][0];
+      wildcard[i][1] = v[i][1];
+      wildcard[i][2] = v[i][2];
+      if (wildcard[i][0] == 0.0) franprev[i][0] = 0.0;
+      if (wildcard[i][1] == 0.0) franprev[i][1] = 0.0;
+      if (wildcard[i][2] == 0.0) franprev[i][2] = 0.0;
+      temperature->restore_bias(i, v[i]);
+      b[0] = v[i][0] - wildcard[i][0];
+      b[1] = v[i][1] - wildcard[i][1];
+      b[2] = v[i][2] - wildcard[i][2];
+      v[i][0] = bias[i][0];
+      v[i][1] = bias[i][1];
+      v[i][2] = bias[i][2];
+      bias[i][0] = b[0];
+      bias[i][1] = b[1];
+      bias[i][2] = b[2];
+    }
+  }
   if (rmass) {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
         dtfm = dtf / rmass[i];
-        x[i][0] += -dt * v[i][0];
-        x[i][1] += -dt * v[i][1];
-        x[i][2] += -dt * v[i][2];
+        x[i][0] -= dt * v[i][0];
+        x[i][1] -= dt * v[i][1];
+        x[i][2] -= dt * v[i][2];
         v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]);
         v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]);
         v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]);
+        if (tbiasflag == BIAS)
+          for (int j = 0; j < 3; j++) {
+            if (wildcard[i][j] == 0) {
+              v[i][j] /= gjffac;
+            }
+            v[i][j] += bias[i][j];
+            if (wildcard[i][j] == 0){
+              v[i][j] /= gjffac;
+            }
+          }
         x[i][0] += gjffac * dt * v[i][0];
         x[i][1] += gjffac * dt * v[i][1];
         x[i][2] += gjffac * dt * v[i][2];
+        if (tbiasflag == BIAS)
+          for (int j = 0; j < 3; j++) {
+            if (wildcard[i][j] == 0)
+              v[i][j] *= gjffac;
+          }
       }
 
   } else {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
         dtfm = dtf / mass[type[i]];
-        x[i][0] += -dt * v[i][0];
-        x[i][1] += -dt * v[i][1];
-        x[i][2] += -dt * v[i][2];
+        x[i][0] -= dt * v[i][0];
+        x[i][1] -= dt * v[i][1];
+        x[i][2] -= dt * v[i][2];
         v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]);
         v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]);
         v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]);
+        if (tbiasflag == BIAS)
+          for (int j = 0; j < 3; j++) {
+            if (wildcard[i][j] == 0) {
+              v[i][j] /= gjffac;
+            }
+            v[i][j] += bias[i][j];
+            if (wildcard[i][j] == 0){
+              v[i][j] /= gjffac;
+            }
+          }
         x[i][0] += gjffac * dt * v[i][0];
         x[i][1] += gjffac * dt * v[i][1];
         x[i][2] += gjffac * dt * v[i][2];
+        if (tbiasflag == BIAS)
+          for (int j = 0; j < 3; j++) {
+            if (wildcard[i][j] == 0)
+              v[i][j] *= gjffac;
+          }
       }
   }
 }
@@ -657,9 +721,17 @@ void FixLangevin::post_force_templated()
 
       if (Tp_TALLY) {
         if (Tp_GJF && update->ntimestep != update->beginstep){
-          fdrag[0] = gamma1*gjffac*gjffac*v[i][0];
-          fdrag[1] = gamma1*gjffac*gjffac*v[i][1];
-          fdrag[2] = gamma1*gjffac*gjffac*v[i][2];
+          if (Tp_BIAS) {
+            temperature->remove_bias(i,v[i]);
+            fdrag[0] = gamma1*gjffac*gjffac*v[i][0];
+            fdrag[1] = gamma1*gjffac*gjffac*v[i][1];
+            fdrag[2] = gamma1*gjffac*gjffac*v[i][2];
+            temperature->restore_bias(i,v[i]);
+          } else {
+            fdrag[0] = gamma1*gjffac*gjffac*v[i][0];
+            fdrag[1] = gamma1*gjffac*gjffac*v[i][1];
+            fdrag[2] = gamma1*gjffac*gjffac*v[i][2];
+          }
           fran[0] *= gjffac;
           fran[1] *= gjffac;
           fran[2] *= gjffac;
@@ -894,8 +966,9 @@ void FixLangevin::end_of_step()
           v[i][2] = lv[i][2];
         }
       }
-      energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
-                        flangevin[i][2] * v[i][2];
+      if (tallyflag)
+        energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
+                          flangevin[i][2] * v[i][2];
     }
   if (tallyflag) {
     energy += energy_onestep * update->dt;
@@ -953,7 +1026,7 @@ int FixLangevin::modify_param(int narg, char **arg)
 
 double FixLangevin::compute_scalar()
 {
-  if (!tallyflag || !flangevin_allocated) return 0.0;
+  if (!tallyflag && !flangevin_allocated) return 0.0;
 
   // capture the very first energy transfer to thermal reservoir
 
@@ -1004,6 +1077,7 @@ double FixLangevin::memory_usage()
   double bytes = 0.0;
   if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double);
   if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double);
+  if (gjfflag && tbiasflag == BIAS) bytes += atom->nmax*3 * sizeof(double);
   if (tallyflag) bytes += atom->nmax*3 * sizeof(double);
   if (tforce) bytes += atom->nmax * sizeof(double);
   return bytes;
@@ -1018,6 +1092,7 @@ void FixLangevin::grow_arrays(int nmax)
   memory->grow(franprev,nmax,3,"fix_langevin:franprev");
   memory->grow(wildcard,nmax,3,"fix_langevin:wildcard");
   if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv");
+  if (tbiasflag == BIAS) memory->grow(bias,nmax,3,"fix_langevin:bias");
 }
 
 /* ----------------------------------------------------------------------
@@ -1037,6 +1112,11 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/)
     lv[j][1] = lv[i][1];
     lv[j][2] = lv[i][2];
   }
+  if (tbiasflag == BIAS){
+    bias[j][0] = bias[i][0];
+    bias[j][1] = bias[i][1];
+    bias[j][2] = bias[i][2];
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -1057,6 +1137,11 @@ int FixLangevin::pack_exchange(int i, double *buf)
     buf[n++] = lv[i][1];
     buf[n++] = lv[i][2];
   }
+  if (tbiasflag == BIAS){
+    buf[n++] = bias[i][0];
+    buf[n++] = bias[i][1];
+    buf[n++] = bias[i][2];
+  }
   return n;
 }
 
@@ -1078,5 +1163,10 @@ int FixLangevin::unpack_exchange(int nlocal, double *buf)
     lv[nlocal][1] = buf[n++];
     lv[nlocal][2] = buf[n++];
   }
+  if (tbiasflag == BIAS){
+    bias[nlocal][0] = buf[n++];
+    bias[nlocal][1] = buf[n++];
+    bias[nlocal][2] = buf[n++];
+  }
   return n;
 }
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 888734de04..1f9954153f 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -67,6 +67,7 @@ class FixLangevin : public Fix {
   double **franprev;
   double **lv;  //2GJ velocity or half-step velocity
   double **wildcard;
+  double **bias;
 
   int nvalues;
 

From 39050265c279ac662e5921ebb1afaa9ab26faeea Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Sun, 11 Aug 2019 20:23:57 -0700
Subject: [PATCH 081/237] Added gjf zero flag functionality and tbias
 functionality

---
 src/fix_langevin.cpp | 160 ++++++++++++++++++++++++++-----------------
 src/fix_langevin.h   |   1 +
 2 files changed, 99 insertions(+), 62 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 36671ba6a4..3dedce1b18 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -239,6 +239,8 @@ void FixLangevin::init()
   if (ascale && !atom->ellipsoid_flag)
     error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");
 
+  if (gjfflag && zeroflag && tallyflag)
+    error->warning(FLERR,"Fix langevin gjf zero and tally were all set");
   // check variable
 
   if (tstr) {
@@ -315,24 +317,29 @@ void FixLangevin::setup(int vflag)
   }
   if (gjfflag) {
 
-
     // update v of atoms in group
     double ** v = atom->v;
     double **f = atom->f;
     int nlocal = atom->nlocal;
     if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+    double b[3] = {0.0,0.0,0.0};
 
     for (int i = 0; i < nlocal; i++) {
       f[i][0] = wildcard[i][0];
       f[i][1] = wildcard[i][1];
       f[i][2] = wildcard[i][2];
+      b[0] = v[i][0];
+      b[1] = v[i][1];
+      b[2] = v[i][2];
+      if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]);
       wildcard[i][0] = v[i][0];
       wildcard[i][1] = v[i][1];
       wildcard[i][2] = v[i][2];
       if (tbiasflag == BIAS) {
-        bias[i][0] = 0.0;
-        bias[i][1] = 0.0;
-        bias[i][2] = 0.0;
+        temperature->restore_bias(i,v[i]);
+        bias[i][0] = b[0] - wildcard[i][0];
+        bias[i][1] = b[1] - wildcard[i][1];
+        bias[i][2] = b[2] - wildcard[i][2];
       }
     }
   }
@@ -360,37 +367,17 @@ void FixLangevin::post_integrate()
   int nlocal = atom->nlocal;
   if (igroup == atom->firstgroup) nlocal = atom->nfirst;
 
-  if (tbiasflag == BIAS) {
-    double b[3] = {0.0, 0.0, 0.0};
-    for (int i = 0; i < nlocal; i++) {
-      bias[i][0] = v[i][0];
-      bias[i][1] = v[i][1];
-      bias[i][2] = v[i][2];
-      v[i][0] = wildcard[i][0];
-      v[i][1] = wildcard[i][1];
-      v[i][2] = wildcard[i][2];
-    }
-    temperature->compute_scalar();
-    for (int i = 0; i < nlocal; i++) {
-      temperature->remove_bias(i, v[i]);
-      wildcard[i][0] = v[i][0];
-      wildcard[i][1] = v[i][1];
-      wildcard[i][2] = v[i][2];
-      if (wildcard[i][0] == 0.0) franprev[i][0] = 0.0;
-      if (wildcard[i][1] == 0.0) franprev[i][1] = 0.0;
-      if (wildcard[i][2] == 0.0) franprev[i][2] = 0.0;
-      temperature->restore_bias(i, v[i]);
-      b[0] = v[i][0] - wildcard[i][0];
-      b[1] = v[i][1] - wildcard[i][1];
-      b[2] = v[i][2] - wildcard[i][2];
-      v[i][0] = bias[i][0];
-      v[i][1] = bias[i][1];
-      v[i][2] = bias[i][2];
-      bias[i][0] = b[0];
-      bias[i][1] = b[1];
-      bias[i][2] = b[2];
-    }
+  // zero option
+  double vsum[3],vsumall[3];
+  bigint count;
+
+  if (zeroflag) {
+    vsum[0] = vsum[1] = vsum[2] = 0.0;
+    count = group->count(igroup);
+    if (count == 0)
+      error->all(FLERR,"Cannot zero Langevin force of 0 atoms");
   }
+
   if (rmass) {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
@@ -404,11 +391,7 @@ void FixLangevin::post_integrate()
         if (tbiasflag == BIAS)
           for (int j = 0; j < 3; j++) {
             if (wildcard[i][j] == 0) {
-              v[i][j] /= gjffac;
-            }
-            v[i][j] += bias[i][j];
-            if (wildcard[i][j] == 0){
-              v[i][j] /= gjffac;
+              v[i][j] /= gjffac * gjffac;
             }
           }
         x[i][0] += gjffac * dt * v[i][0];
@@ -418,6 +401,8 @@ void FixLangevin::post_integrate()
           for (int j = 0; j < 3; j++) {
             if (wildcard[i][j] == 0)
               v[i][j] *= gjffac;
+            v[i][j] += bias[i][j];
+            x[i][j] += dt * bias[i][j];
           }
       }
 
@@ -434,11 +419,7 @@ void FixLangevin::post_integrate()
         if (tbiasflag == BIAS)
           for (int j = 0; j < 3; j++) {
             if (wildcard[i][j] == 0) {
-              v[i][j] /= gjffac;
-            }
-            v[i][j] += bias[i][j];
-            if (wildcard[i][j] == 0){
-              v[i][j] /= gjffac;
+              v[i][j] /= gjffac*gjffac;
             }
           }
         x[i][0] += gjffac * dt * v[i][0];
@@ -446,11 +427,32 @@ void FixLangevin::post_integrate()
         x[i][2] += gjffac * dt * v[i][2];
         if (tbiasflag == BIAS)
           for (int j = 0; j < 3; j++) {
-            if (wildcard[i][j] == 0)
-              v[i][j] *= gjffac;
+           if (wildcard[i][j] == 0)
+             v[i][j] *= gjffac;
+           v[i][j] += bias[i][j];
+           x[i][j] += dt * bias[i][j];
           }
+        if (zeroflag){
+          vsum[0] += gjffac * dtfm * franprev[i][0];
+          vsum[1] += gjffac * dtfm * franprev[i][1];
+          vsum[2] += gjffac * dtfm * franprev[i][2];
+        }
       }
   }
+
+  if (zeroflag) {
+    MPI_Allreduce(vsum,vsumall,3,MPI_DOUBLE,MPI_SUM,world);
+    vsumall[0] /= count;
+    vsumall[1] /= count;
+    vsumall[2] /= count;
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        v[i][0] -= vsumall[0];
+        v[i][1] -= vsumall[1];
+        v[i][2] -= vsumall[2];
+      }
+    }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -664,26 +666,34 @@ void FixLangevin::post_force_templated()
     flangevin_allocated = 1;
   }
 
-  if (Tp_BIAS) temperature->compute_scalar();
+  if (Tp_BIAS && !gjfflag) temperature->compute_scalar();
+  else if (Tp_BIAS && update->ntimestep == update->beginstep && gjfflag) temperature->compute_scalar();
 
   for (int i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
       if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]);
       if (Tp_RMASS) {
         gamma1 = -rmass[i] / t_period / ftm2v;
-        gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
-        gamma1 *= 1.0/ratio[type[i]];
-        gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
+        gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v;
+        gamma1 *= 1.0 / ratio[type[i]];
+        gamma2 *= 1.0 / sqrt(ratio[type[i]]) * tsqrt;
       } else {
         gamma1 = gfactor1[type[i]];
         gamma2 = gfactor2[type[i]] * tsqrt;
       }
 
-      fran[0] = gamma2*random->gaussian();
-      fran[1] = gamma2*random->gaussian();
-      fran[2] = gamma2*random->gaussian();
+      if (!gjfflag) {
+        fran[0] = gamma2 * random->uniform();
+        fran[1] = gamma2 * random->uniform();
+        fran[2] = gamma2 * random->uniform();
+      } else {
+        fran[0] = gamma2 * random->gaussian();
+        fran[1] = gamma2 * random->gaussian();
+        fran[2] = gamma2 * random->gaussian();
+      }
 
       if (Tp_BIAS) {
+        double b[3] = {0.0,0.0,0.0};
         temperature->remove_bias(i,v[i]);
         fdrag[0] = gamma1*v[i][0];
         fdrag[1] = gamma1*v[i][1];
@@ -693,9 +703,9 @@ void FixLangevin::post_force_templated()
         if (v[i][2] == 0.0) fran[2] = 0.0;
         temperature->restore_bias(i,v[i]);
       } else {
-        fdrag[0] = gamma1*v[i][0];
-        fdrag[1] = gamma1*v[i][1];
-        fdrag[2] = gamma1*v[i][2];
+        fdrag[0] = gamma1*v[i][0];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][0];
+        fdrag[1] = gamma1*v[i][1];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][1];
+        fdrag[2] = gamma1*v[i][2];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][2];
       }
 
       if (Tp_GJF) {
@@ -706,13 +716,14 @@ void FixLangevin::post_force_templated()
         rantemp[0] = fran[0];
         rantemp[1] = fran[1];
         rantemp[2] = fran[2];
+
         fran[0] = franprev[i][0];
         fran[1] = franprev[i][1];
         fran[2] = franprev[i][2];
 
-        fdrag[0] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt;
-        fdrag[1] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt;
-        fdrag[2] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt;
+        fdrag[0] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt;
+        fdrag[1] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt;
+        fdrag[2] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt;
       }
 
       f[i][0] += fdrag[0] + fran[0];
@@ -747,9 +758,16 @@ void FixLangevin::post_force_templated()
       }
 
       if (Tp_ZERO) {
-        fsum[0] += fran[0];
-        fsum[1] += fran[1];
-        fsum[2] += fran[2];
+        if (!gjfflag){
+          fsum[0] += fran[0];
+          fsum[1] += fran[1];
+          fsum[2] += fran[2];
+        }
+        else {
+          fsum[0] += franprev[i][0];
+          fsum[1] += franprev[i][1];
+          fsum[2] += franprev[i][2];
+        }
       }
 
       if (Tp_GJF)
@@ -762,6 +780,11 @@ void FixLangevin::post_force_templated()
           lv[i][0] = v[i][0];
           lv[i][1] = v[i][1];
           lv[i][2] = v[i][2];
+          if (tbiasflag == BIAS) {
+            lv[i][0] += bias[i][0];
+            lv[i][1] += bias[i][1];
+            lv[i][2] += bias[i][2];
+          }
         }
       }
     }
@@ -949,17 +972,30 @@ void FixLangevin::end_of_step()
   double **f = atom->f;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
+  double b[3] = {0.0,0.0,0.0};
+
+  if (gjfflag && tbiasflag == BIAS) temperature->compute_scalar();
 
   energy_onestep = 0.0;
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
       if (gjfflag){
+        b[0] = v[i][0];
+        b[1] = v[i][1];
+        b[2] = v[i][2];
         f[i][0] = wildcard[i][0];
         f[i][1] = wildcard[i][1];
         f[i][2] = wildcard[i][2];
+        if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]);
         wildcard[i][0] = v[i][0];
         wildcard[i][1] = v[i][1];
         wildcard[i][2] = v[i][2];
+        if (tbiasflag == BIAS) {
+          bias[i][0] = b[0] - v[i][0];
+          bias[i][1] = b[1] - v[i][1];
+          bias[i][2] = b[2] - v[i][2];
+          temperature->restore_bias(i, v[i]);
+        }
         if (hsflag){
           v[i][0] = lv[i][0];
           v[i][1] = lv[i][1];
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 1f9954153f..9cd1ecb66a 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -68,6 +68,7 @@ class FixLangevin : public Fix {
   double **lv;  //2GJ velocity or half-step velocity
   double **wildcard;
   double **bias;
+  double cm[3];
 
   int nvalues;
 

From 8078ac38493eb08d56f9c377c905ce7725ca6f00 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-099-058.ucdavis.edu>
Date: Mon, 12 Aug 2019 15:32:13 -0700
Subject: [PATCH 082/237] cleaned up src files

---
 src/fix_langevin.cpp | 36 ++++++++++++++++++++++--------------
 src/fix_langevin.h   |  3 +--
 2 files changed, 23 insertions(+), 16 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 3dedce1b18..c2e56881b7 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -240,7 +240,8 @@ void FixLangevin::init()
     error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");
 
   if (gjfflag && zeroflag && tallyflag)
-    error->warning(FLERR,"Fix langevin gjf zero and tally were all set");
+    error->warning(FLERR,
+                   "Fix langevin: gjf, zero, and tally were all set correct energy tallying is not guaranteed");
   // check variable
 
   if (tstr) {
@@ -283,9 +284,14 @@ void FixLangevin::init()
   if (!atom->rmass) {
     for (int i = 1; i <= atom->ntypes; i++) {
       gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v;
-      gfactor2[i] = sqrt(atom->mass[i]) *
-        sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
-        force->ftm2v;
+      if (gjfflag)
+        gfactor2[i] = sqrt(atom->mass[i]) *
+          sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
+          force->ftm2v;
+      else
+        gfactor2[i] = sqrt(atom->mass[i]) *
+          sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+          force->ftm2v;
       gfactor1[i] *= 1.0/ratio[i];
       gfactor2[i] *= 1.0/sqrt(ratio[i]);
     }
@@ -674,7 +680,10 @@ void FixLangevin::post_force_templated()
       if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]);
       if (Tp_RMASS) {
         gamma1 = -rmass[i] / t_period / ftm2v;
-        gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v;
+        if (gjfflag)
+          gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v;
+        else
+          gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v;
         gamma1 *= 1.0 / ratio[type[i]];
         gamma2 *= 1.0 / sqrt(ratio[type[i]]) * tsqrt;
       } else {
@@ -682,18 +691,17 @@ void FixLangevin::post_force_templated()
         gamma2 = gfactor2[type[i]] * tsqrt;
       }
 
-      if (!gjfflag) {
-        fran[0] = gamma2 * random->uniform();
-        fran[1] = gamma2 * random->uniform();
-        fran[2] = gamma2 * random->uniform();
-      } else {
+      if (gjfflag) {
         fran[0] = gamma2 * random->gaussian();
         fran[1] = gamma2 * random->gaussian();
         fran[2] = gamma2 * random->gaussian();
+      } else {
+        fran[0] = gamma2 * random->uniform();
+        fran[1] = gamma2 * random->uniform();
+        fran[2] = gamma2 * random->uniform();
       }
 
       if (Tp_BIAS) {
-        double b[3] = {0.0,0.0,0.0};
         temperature->remove_bias(i,v[i]);
         fdrag[0] = gamma1*v[i][0];
         fdrag[1] = gamma1*v[i][1];
@@ -703,9 +711,9 @@ void FixLangevin::post_force_templated()
         if (v[i][2] == 0.0) fran[2] = 0.0;
         temperature->restore_bias(i,v[i]);
       } else {
-        fdrag[0] = gamma1*v[i][0];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][0];
-        fdrag[1] = gamma1*v[i][1];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][1];
-        fdrag[2] = gamma1*v[i][2];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][2];
+        fdrag[0] = gamma1*v[i][0];
+        fdrag[1] = gamma1*v[i][1];
+        fdrag[2] = gamma1*v[i][2];
       }
 
       if (Tp_GJF) {
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 9cd1ecb66a..939b161c35 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -67,8 +67,7 @@ class FixLangevin : public Fix {
   double **franprev;
   double **lv;  //2GJ velocity or half-step velocity
   double **wildcard;
-  double **bias;
-  double cm[3];
+  double **bias; //Bias velocity
 
   int nvalues;
 

From f2068ece84baf0cf3b5fa0f28cba819b905ea814 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-099-058.ucdavis.edu>
Date: Tue, 13 Aug 2019 16:06:17 -0700
Subject: [PATCH 083/237] restored regular langevin functionality

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

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index c2e56881b7..d323453cdb 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -680,7 +680,7 @@ void FixLangevin::post_force_templated()
       if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]);
       if (Tp_RMASS) {
         gamma1 = -rmass[i] / t_period / ftm2v;
-        if (gjfflag)
+        if (Tp_GJF)
           gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v;
         else
           gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v;
@@ -691,14 +691,14 @@ void FixLangevin::post_force_templated()
         gamma2 = gfactor2[type[i]] * tsqrt;
       }
 
-      if (gjfflag) {
+      if (Tp_GJF) {
         fran[0] = gamma2 * random->gaussian();
         fran[1] = gamma2 * random->gaussian();
         fran[2] = gamma2 * random->gaussian();
       } else {
-        fran[0] = gamma2 * random->uniform();
-        fran[1] = gamma2 * random->uniform();
-        fran[2] = gamma2 * random->uniform();
+        fran[0] = gamma2 * (random->uniform()-0.5);
+        fran[1] = gamma2 * (random->uniform()-0.5);
+        fran[2] = gamma2 * (random->uniform()-0.5);
       }
 
       if (Tp_BIAS) {
@@ -766,7 +766,7 @@ void FixLangevin::post_force_templated()
       }
 
       if (Tp_ZERO) {
-        if (!gjfflag){
+        if (!Tp_GJF){
           fsum[0] += fran[0];
           fsum[1] += fran[1];
           fsum[2] += fran[2];

From 37a046cf1eadee8d20fcfbaa6b744680bdbb0f68 Mon Sep 17 00:00:00 2001
From: "Jibril B. Coulibaly"
 <43829860+jibril-b-coulibaly@users.noreply.github.com>
Date: Wed, 14 Aug 2019 17:39:56 -0500
Subject: [PATCH 084/237] Update pair_granular.cpp

Modified PairGranular::single function to return the total normal force into argument fforce.

This was done for pair styles gran/* but not for the granular pari_style, resulting in the variable fforce being uninitialized.
---
 src/GRANULAR/pair_granular.cpp | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index b87e64a456..2813035ebb 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -1630,7 +1630,11 @@ double PairGranular::single(int i, int j, int itype, int jtype,
       magtortwist = -Mtcrit * signtwist; // eq 34
     }
   }
-
+	
+  // set force and return no energy
+	
+  fforce = Fntot*rinv;
+	
   // set single_extra quantities
 
   svector[0] = fs1;

From cc14103f28f65a8610780f6e1f73676214e95cca Mon Sep 17 00:00:00 2001
From: "Jibril B. Coulibaly" <jibril.coulibaly@gmail.com>
Date: Fri, 16 Aug 2019 15:22:15 -0500
Subject: [PATCH 085/237] Bug fixes in granular pair style: - correct formula
 for tangent forces in style with no history in compute() and in single()
 functions - remove tangent history update in the single() function -
 implement correct output for tangent, normal and rolling forces in single()
 function - correct typos in documentation

---
 doc/src/pair_granular.txt      |  8 +++----
 src/GRANULAR/pair_granular.cpp | 42 +++++++++++++++-------------------
 2 files changed, 23 insertions(+), 27 deletions(-)

diff --git a/doc/src/pair_granular.txt b/doc/src/pair_granular.txt
index f16cd9fe0b..ccfe805b67 100644
--- a/doc/src/pair_granular.txt
+++ b/doc/src/pair_granular.txt
@@ -100,7 +100,7 @@ on particle {i} due to contact with particle {j} is given by:
 \mathbf\{F\}_\{ne, Hooke\} = k_N \delta_\{ij\} \mathbf\{n\}
 \end\{equation\}
 
-Where \(\delta = R_i + R_j - \|\mathbf\{r\}_\{ij\}\|\) is the particle
+Where \(\delta_\{ij\} = R_i + R_j - \|\mathbf\{r\}_\{ij\}\|\) is the particle
 overlap, \(R_i, R_j\) are the particle radii, \(\mathbf\{r\}_\{ij\} =
 \mathbf\{r\}_i - \mathbf\{r\}_j\) is the vector separating the two
 particle centers (note the i-j ordering so that \(F_\{ne\}\) is
@@ -411,8 +411,8 @@ option by an additional factor of {a}, the radius of the contact region. The tan
 \mathbf\{F\}_t =  -min(\mu_t F_\{n0\}, \|-k_t a \mathbf\{\xi\} + \mathbf\{F\}_\mathrm\{t,damp\}\|) \mathbf\{t\}
 \end\{equation\}
 
-Here, {a} is the radius of the contact region, given by \(a = \delta
-R\) for all normal contact models, except for {jkr}, where it is given
+Here, {a} is the radius of the contact region, given by \(a =\sqrt\{R\delta\}\)
+ for all normal contact models, except for {jkr}, where it is given
 implicitly by \(\delta = a^2/R - 2\sqrt\{\pi \gamma a/E\}\), see
 discussion above. To match the Mindlin solution, one should set \(k_t
 = 8G\), where \(G\) is the shear modulus, related to Young's modulus
@@ -680,7 +680,7 @@ The single() function of these pair styles returns 0.0 for the energy
 of a pairwise interaction, since energy is not conserved in these
 dissipative potentials.  It also returns only the normal component of
 the pairwise interaction force.  However, the single() function also
-calculates 10 extra pairwise quantities.  The first 3 are the
+calculates 12 extra pairwise quantities.  The first 3 are the
 components of the tangential force between particles I and J, acting
 on particle I.  The 4th is the magnitude of this tangential force.
 The next 3 (5-7) are the components of the rolling torque acting on
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 2813035ebb..334c6a471e 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -391,6 +391,7 @@ void PairGranular::compute(int eflag, int vflag)
         } else {
           Fncrit = fabs(Fntot);
         }
+		Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit;
 
         //------------------------------
         // tangential forces
@@ -446,7 +447,6 @@ void PairGranular::compute(int eflag, int vflag)
           fs3 = -k_tangential*history[2] - damp_tangential*vtr3;
 
           // rescale frictional displacements and forces if needed
-          Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit;
           fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3);
           if (fs > Fscrit) {
             shrmag = sqrt(history[0]*history[0] + history[1]*history[1] +
@@ -464,8 +464,8 @@ void PairGranular::compute(int eflag, int vflag)
             } else fs1 = fs2 = fs3 = 0.0;
           }
         } else { // classic pair gran/hooke (no history)
-          fs = meff*damp_tangential*vrel;
-          if (vrel != 0.0) Ft = MIN(Fne,fs) / vrel;
+          fs = damp_tangential*vrel; // From documentation: F_{t,damp} = - \eta_t v_{t,rel}, no need for extra `meff`
+          if (vrel != 0.0) Ft = MIN(Fscrit,fs) / vrel; // From documentation: critical force `Fscrit` used, not elastic normal force `Fne`
           else Ft = 0.0;
           fs1 = -Ft*vtr1;
           fs2 = -Ft*vtr2;
@@ -635,7 +635,7 @@ void PairGranular::compute(int eflag, int vflag)
             torque[j][2] -= torroll3;
           }
         }
-        if (evflag) ev_tally_xyz(i,j,nlocal,0,
+        if (evflag) ev_tally_xyz(i,j,nlocal,0,//Should `newton_pair` passed instead of 0 ?
             0.0,0.0,fx,fy,fz,delx,dely,delz);
       }
     }
@@ -1451,11 +1451,13 @@ double PairGranular::single(int i, int j, int itype, int jtype,
   }
 
   if (damping_model[itype][jtype] == VELOCITY) {
-    damp_normal = normal_coeffs[itype][jtype][1];
+    damp_normal = 1;
+  } else if (damping_model[itype][jtype] == MASS_VELOCITY) {
+    damp_normal = meff;
   } else if (damping_model[itype][jtype] == VISCOELASTIC) {
-    damp_normal = normal_coeffs[itype][jtype][1]*a*meff;
+    damp_normal = a*meff;
   } else if (damping_model[itype][jtype] == TSUJI) {
-    damp_normal = normal_coeffs[itype][jtype][1]*sqrt(meff*knfac);
+    damp_normal = sqrt(meff*knfac);
   }
 
   damp_normal_prefactor = normal_coeffs[itype][jtype][1]*damp_normal;
@@ -1473,6 +1475,7 @@ double PairGranular::single(int i, int j, int itype, int jtype,
       if (neighprev >= jnum) neighprev = 0;
       if (jlist[neighprev] == j) break;
     }
+	// the `history` pointer must not be modified here in single() function. already calculated in the compute() function. If modified here it changes the pair forces that have friction/twisting/rolling and history effects !
     history = &allhistory[size_history*neighprev];
   }
 
@@ -1506,6 +1509,7 @@ double PairGranular::single(int i, int j, int itype, int jtype,
   } else {
     Fncrit = fabs(Fntot);
   }
+  Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit;
 
   //------------------------------
   // tangential forces
@@ -1518,13 +1522,6 @@ double PairGranular::single(int i, int j, int itype, int jtype,
       k_tangential *= a;
     } else if (tangential_model[itype][jtype] == TANGENTIAL_MINDLIN_RESCALE) {
       k_tangential *= a;
-      // on unloading, rescale the shear displacements
-      if (a < history[3]) {
-        double factor = a/history[3];
-        history[0] *= factor;
-        history[1] *= factor;
-        history[2] *= factor;
-      }
     }
 
     shrmag = sqrt(history[0]*history[0] + history[1]*history[1] +
@@ -1535,28 +1532,26 @@ double PairGranular::single(int i, int j, int itype, int jtype,
     fs2 = -k_tangential*history[1] - damp_tangential*vtr2;
     fs3 = -k_tangential*history[2] - damp_tangential*vtr3;
 
-    // rescale frictional displacements and forces if needed
-    Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit;
+    // rescale frictional forces if needed
     fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3);
     if (fs > Fscrit) {
       if (shrmag != 0.0) {
-        history[0] = -1.0/k_tangential*(Fscrit*fs1/fs + damp_tangential*vtr1);
-        history[1] = -1.0/k_tangential*(Fscrit*fs2/fs + damp_tangential*vtr2);
-        history[2] = -1.0/k_tangential*(Fscrit*fs3/fs + damp_tangential*vtr3);
         fs1 *= Fscrit/fs;
         fs2 *= Fscrit/fs;
         fs3 *= Fscrit/fs;
-      } else fs1 = fs2 = fs3 = 0.0;
+		fs *= Fscrit/fs; // saves the correct value of `fs` to svector
+      } else fs1 = fs2 = fs3 = fs = 0.0; // saves the correct of `fs` value to svector
     }
 
   // classic pair gran/hooke (no history)
   } else {
-    fs = meff*damp_tangential*vrel;
-    if (vrel != 0.0) Ft = MIN(Fne,fs) / vrel;
+    fs = damp_tangential*vrel;
+    if (vrel != 0.0) Ft = MIN(Fscrit,fs) / vrel;
     else Ft = 0.0;
     fs1 = -Ft*vtr1;
     fs2 = -Ft*vtr2;
     fs3 = -Ft*vtr3;
+	fs = Ft*vrel; // saves the correct value of `fs` to svector
   }
 
   //****************************************
@@ -1601,7 +1596,8 @@ double PairGranular::single(int i, int j, int itype, int jtype,
         fr1 *= Frcrit/fr;
         fr2 *= Frcrit/fr;
         fr3 *= Frcrit/fr;
-      } else fr1 = fr2 = fr3 = 0.0;
+		fr *= Frcrit/fr; // saves the correct value of `fr` to svector
+      } else fr1 = fr2 = fr3 = fr = 0.0; // saves the correct value of `fr` to svector
     }
 
   }

From a5acf1655bd05de4d13921d25fb647f1d5d29ab3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 16 Aug 2019 17:30:37 -0400
Subject: [PATCH 086/237] resolve small formatting glitch

Text blocks must all be flush on the left side or else sphinx gets confused since indenting is part of the syntax.
---
 doc/src/pair_granular.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_granular.txt b/doc/src/pair_granular.txt
index ccfe805b67..9fcc4dbe48 100644
--- a/doc/src/pair_granular.txt
+++ b/doc/src/pair_granular.txt
@@ -412,7 +412,7 @@ option by an additional factor of {a}, the radius of the contact region. The tan
 \end\{equation\}
 
 Here, {a} is the radius of the contact region, given by \(a =\sqrt\{R\delta\}\)
- for all normal contact models, except for {jkr}, where it is given
+for all normal contact models, except for {jkr}, where it is given
 implicitly by \(\delta = a^2/R - 2\sqrt\{\pi \gamma a/E\}\), see
 discussion above. To match the Mindlin solution, one should set \(k_t
 = 8G\), where \(G\) is the shear modulus, related to Young's modulus

From c71e869a33cdec0c855763a0ce60928cf1149975 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 21 Aug 2019 14:02:34 +0000
Subject: [PATCH 087/237] define params in creator as init is called after
 modify

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

diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index c8e0020ef8..947e281b42 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -41,15 +41,15 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-MinSpin::MinSpin(LAMMPS *lmp) : Min(lmp) {}
+MinSpin::MinSpin(LAMMPS *lmp) : Min(lmp) {
+  alpha_damp = 1.0;
+  discrete_factor = 10.0;
+}
 
 /* ---------------------------------------------------------------------- */
 
 void MinSpin::init()
 {
-  alpha_damp = 1.0;
-  discrete_factor = 10.0;
-
   Min::init();
 
   dts = dt = update->dt;

From 52a51ea470dbd9f844db003af0153e3dad33c493 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Wed, 21 Aug 2019 19:14:08 -0700
Subject: [PATCH 088/237] Simplified GJF formalism

---
 src/fix_langevin.cpp | 762 ++++++++++++++++++-------------------------
 src/fix_langevin.h   | 135 +++-----
 2 files changed, 371 insertions(+), 526 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index d323453cdb..b8144fc5f3 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -2,20 +2,16 @@
    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: Carolyn Phillips (U Mich), reservoir energy tally
                          Aidan Thompson (SNL) GJF formulation
-                         Charles Sievers (UC Davis) GJF-2GJ Implementation
-			 Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation
 ------------------------------------------------------------------------- */
 
 #include "fix_langevin.h"
@@ -50,10 +46,9 @@ enum{CONSTANT,EQUAL,ATOM};
 /* ---------------------------------------------------------------------- */
 
 FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL),
-  flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL),
-  lv(NULL), wildcard(NULL), bias(NULL)
+    Fix(lmp, narg, arg),
+    gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL),
+    flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), lv(NULL)
 {
   if (narg < 7) error->all(FLERR,"Illegal fix langevin command");
 
@@ -98,7 +93,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;
-  hsflag = 0;
 
   int iarg = 7;
   while (iarg < narg) {
@@ -110,10 +104,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"gjf") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
       if (strcmp(arg[iarg+1],"no") == 0) gjfflag = 0;
-      else if (strcmp(arg[iarg+1],"yes") == 0)
-        error->all(FLERR,"GJF yes keyword is deprecated.\nPlease use vhalf or vfull.");
-      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; hsflag = 0;}
-      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; hsflag = 1;}
+      else if (strcmp(arg[iarg+1],"yes") == 0) gjfflag = 1;
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"omega") == 0) {
@@ -159,9 +150,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   flangevin = NULL;
   flangevin_allocated = 0;
   franprev = NULL;
-  wildcard = NULL;
   lv = NULL;
-  bias = NULL;
   tforce = NULL;
   maxatom1 = maxatom2 = 0;
 
@@ -170,26 +159,19 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   // no need to set peratom_flag, b/c data is for internal use only
 
   if (gjfflag) {
-
-    nvalues = 3;
     grow_arrays(atom->nmax);
     atom->add_callback(0);
 
-  // initialize franprev to zero
+    // initialize franprev to zero
 
     int nlocal = atom->nlocal;
     for (int i = 0; i < nlocal; i++) {
       franprev[i][0] = 0.0;
       franprev[i][1] = 0.0;
       franprev[i][2] = 0.0;
-      wildcard[i][0] = 0.0;
-      wildcard[i][1] = 0.0;
-      wildcard[i][2] = 0.0;
-      if (hsflag) {
-        lv[i][0] = 0.0;
-        lv[i][1] = 0.0;
-        lv[i][2] = 0.0;
-      }
+      lv[i][0] = 0.0;
+      lv[i][1] = 0.0;
+      lv[i][2] = 0.0;
     }
   }
 
@@ -210,9 +192,7 @@ FixLangevin::~FixLangevin()
 
   if (gjfflag) {
     memory->destroy(franprev);
-    memory->destroy(wildcard);
-    if (hsflag) memory->destroy(lv);
-    if (temperature && temperature->tempbias) memory->destroy(bias);
+    memory->destroy(lv);
     atom->delete_callback(id,0);
   }
 }
@@ -222,7 +202,8 @@ FixLangevin::~FixLangevin()
 int FixLangevin::setmask()
 {
   int mask = 0;
-  if (gjfflag) mask |= POST_INTEGRATE;
+  if (gjfflag) mask |= INITIAL_INTEGRATE;
+  if (gjfflag) mask |= INITIAL_INTEGRATE_RESPA;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= END_OF_STEP;
@@ -234,14 +215,26 @@ int FixLangevin::setmask()
 
 void FixLangevin::init()
 {
+  if (gjfflag){
+    if (t_period*2 == update->dt)
+      error->all(FLERR,"Fix langevin gjf cannot have t_period equal to dt/2 at the start");
+
+    // warn if any integrate fix comes after this one
+    int before = 1;
+    int flag = 0;
+    for (int i = 0; i < modify->nfix; i++) {
+      if (strcmp(id,modify->fix[i]->id) == 0) before = 0;
+      else if ((modify->fmask[i] && strcmp(modify->fix[i]->style,"nve")==0) && before) flag = 1;
+    }
+    if (flag && comm->me == 0)
+      error->all(FLERR,"Fix langevin gjf should come before fix nve");
+  }
+
   if (oflag && !atom->sphere_flag)
     error->all(FLERR,"Fix langevin omega requires atom style sphere");
   if (ascale && !atom->ellipsoid_flag)
     error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");
 
-  if (gjfflag && zeroflag && tallyflag)
-    error->warning(FLERR,
-                   "Fix langevin: gjf, zero, and tally were all set correct energy tallying is not guaranteed");
   // check variable
 
   if (tstr) {
@@ -281,17 +274,19 @@ void FixLangevin::init()
           error->one(FLERR,"Fix langevin angmom requires extended particles");
   }
 
+  // set force prefactors
+
   if (!atom->rmass) {
     for (int i = 1; i <= atom->ntypes; i++) {
       gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v;
-      if (gjfflag)
+      if (!gjfflag)
         gfactor2[i] = sqrt(atom->mass[i]) *
-          sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
-          force->ftm2v;
+                    sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+                    force->ftm2v;
       else
         gfactor2[i] = sqrt(atom->mass[i]) *
-          sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
-          force->ftm2v;
+                    sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
+                    force->ftm2v;
       gfactor1[i] *= 1.0/ratio[i];
       gfactor2[i] *= 1.0/sqrt(ratio[i]);
     }
@@ -303,17 +298,57 @@ void FixLangevin::init()
   if (strstr(update->integrate_style,"respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
-  if (strstr(update->integrate_style,"respa"))
-    error->one(FLERR,"Fix langevin gjf not implemented with respa capabilities");
-
-  if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period);
-
+  if (gjfflag) gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period);
+  if (gjfflag) gjfsib = sqrt(1.0+update->dt/2.0/t_period);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixLangevin::setup(int vflag)
 {
+  if (gjfflag){
+    double dtfm;
+    double dt = update->dt;
+    double **v = atom->v;
+    double **f = atom->f;
+    int *mask = atom->mask;
+    int nlocal = atom->nlocal;
+    double *rmass = atom->rmass;
+    double *mass = atom->mass;
+    int *type = atom->type;
+    if (rmass) {
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          dtfm = 0.5 * dt / rmass[i];
+          v[i][0] -= dtfm * f[i][0];
+          v[i][1] -= dtfm * f[i][1];
+          v[i][2] -= dtfm * f[i][2];
+          if (tbiasflag)
+            temperature->remove_bias(i,v[i]);
+          v[i][0] /= gjfa*gjfsib*gjfsib;
+          v[i][1] /= gjfa*gjfsib*gjfsib;
+          v[i][2] /= gjfa*gjfsib*gjfsib;
+          if (tbiasflag)
+            temperature->restore_bias(i,v[i]);
+        }
+
+    } else {
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          dtfm = 0.5 * dt / mass[type[i]];
+          v[i][0] -= dtfm * f[i][0];
+          v[i][1] -= dtfm * f[i][1];
+          v[i][2] -= dtfm * f[i][2];
+          if (tbiasflag)
+            temperature->remove_bias(i,v[i]);
+          v[i][0] /= gjfa*gjfsib*gjfsib;
+          v[i][1] /= gjfa*gjfsib*gjfsib;
+          v[i][2] /= gjfa*gjfsib*gjfsib;
+          if (tbiasflag)
+            temperature->restore_bias(i,v[i]);
+        }
+    }
+  }
   if (strstr(update->integrate_style,"verlet"))
     post_force(vflag);
   else {
@@ -321,144 +356,67 @@ void FixLangevin::setup(int vflag)
     post_force_respa(vflag,nlevels_respa-1,0);
     ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
   }
-  if (gjfflag) {
-
-    // update v of atoms in group
-    double ** v = atom->v;
+  if (gjfflag){
+    double dtfm;
+    double dt = update->dt;
     double **f = atom->f;
+    double **v = atom->v;
+    int *mask = atom->mask;
     int nlocal = atom->nlocal;
-    if (igroup == atom->firstgroup) nlocal = atom->nfirst;
-    double b[3] = {0.0,0.0,0.0};
-
-    for (int i = 0; i < nlocal; i++) {
-      f[i][0] = wildcard[i][0];
-      f[i][1] = wildcard[i][1];
-      f[i][2] = wildcard[i][2];
-      b[0] = v[i][0];
-      b[1] = v[i][1];
-      b[2] = v[i][2];
-      if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]);
-      wildcard[i][0] = v[i][0];
-      wildcard[i][1] = v[i][1];
-      wildcard[i][2] = v[i][2];
-      if (tbiasflag == BIAS) {
-        temperature->restore_bias(i,v[i]);
-        bias[i][0] = b[0] - wildcard[i][0];
-        bias[i][1] = b[1] - wildcard[i][1];
-        bias[i][2] = b[2] - wildcard[i][2];
-      }
+    double *rmass = atom->rmass;
+    double *mass = atom->mass;
+    int *type = atom->type;
+    if (rmass) {
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          dtfm = 0.5 * dt / rmass[i];
+          v[i][0] += dtfm * f[i][0];
+          v[i][1] += dtfm * f[i][1];
+          v[i][2] += dtfm * f[i][2];
+          lv[i][0] = f[i][0];
+          lv[i][1] = f[i][1];
+          lv[i][2] = f[i][2];
+        }
+//
+    } else {
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          dtfm = 0.5 * dt / mass[type[i]];
+          v[i][0] += dtfm * f[i][0];
+          v[i][1] += dtfm * f[i][1];
+          v[i][2] += dtfm * f[i][2];
+          lv[i][0] = v[i][0];
+          lv[i][1] = v[i][1];
+          lv[i][2] = v[i][2];
+        }
     }
   }
 }
 
-/* ----------------------------------------------------------------------
-   allow for both per-type and per-atom mass
-------------------------------------------------------------------------- */
+/* ---------------------------------------------------------------------- */
 
-void FixLangevin::post_integrate()
+void FixLangevin::initial_integrate_respa(int vflag, int ilevel, int /* iloop */){
+  if (ilevel == respa_level-1) initial_integrate(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLangevin::initial_integrate(int /* vflag */)
 {
-  double dtfm;
-  double dt = update->dt;
-  double dtf = 0.5 * dt * force->ftm2v;
-
-  // update v of atoms in group
-
-  double **x = atom->x;
   double **v = atom->v;
   double **f = atom->f;
-  double *rmass = atom->rmass;
-  double *mass = atom->mass;
-  int *type = atom->type;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
-  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
 
-  // zero option
-  double vsum[3],vsumall[3];
-  bigint count;
-
-  if (zeroflag) {
-    vsum[0] = vsum[1] = vsum[2] = 0.0;
-    count = group->count(igroup);
-    if (count == 0)
-      error->all(FLERR,"Cannot zero Langevin force of 0 atoms");
-  }
-
-  if (rmass) {
-    for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit) {
-        dtfm = dtf / rmass[i];
-        x[i][0] -= dt * v[i][0];
-        x[i][1] -= dt * v[i][1];
-        x[i][2] -= dt * v[i][2];
-        v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]);
-        v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]);
-        v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]);
-        if (tbiasflag == BIAS)
-          for (int j = 0; j < 3; j++) {
-            if (wildcard[i][j] == 0) {
-              v[i][j] /= gjffac * gjffac;
-            }
-          }
-        x[i][0] += gjffac * dt * v[i][0];
-        x[i][1] += gjffac * dt * v[i][1];
-        x[i][2] += gjffac * dt * v[i][2];
-        if (tbiasflag == BIAS)
-          for (int j = 0; j < 3; j++) {
-            if (wildcard[i][j] == 0)
-              v[i][j] *= gjffac;
-            v[i][j] += bias[i][j];
-            x[i][j] += dt * bias[i][j];
-          }
-      }
-
-  } else {
-    for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit) {
-        dtfm = dtf / mass[type[i]];
-        x[i][0] -= dt * v[i][0];
-        x[i][1] -= dt * v[i][1];
-        x[i][2] -= dt * v[i][2];
-        v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]);
-        v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]);
-        v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]);
-        if (tbiasflag == BIAS)
-          for (int j = 0; j < 3; j++) {
-            if (wildcard[i][j] == 0) {
-              v[i][j] /= gjffac*gjffac;
-            }
-          }
-        x[i][0] += gjffac * dt * v[i][0];
-        x[i][1] += gjffac * dt * v[i][1];
-        x[i][2] += gjffac * dt * v[i][2];
-        if (tbiasflag == BIAS)
-          for (int j = 0; j < 3; j++) {
-           if (wildcard[i][j] == 0)
-             v[i][j] *= gjffac;
-           v[i][j] += bias[i][j];
-           x[i][j] += dt * bias[i][j];
-          }
-        if (zeroflag){
-          vsum[0] += gjffac * dtfm * franprev[i][0];
-          vsum[1] += gjffac * dtfm * franprev[i][1];
-          vsum[2] += gjffac * dtfm * franprev[i][2];
-        }
-      }
-  }
-
-  if (zeroflag) {
-    MPI_Allreduce(vsum,vsumall,3,MPI_DOUBLE,MPI_SUM,world);
-    vsumall[0] /= count;
-    vsumall[1] /= count;
-    vsumall[2] /= count;
-    for (int i = 0; i < nlocal; i++) {
-      if (mask[i] & groupbit) {
-        v[i][0] -= vsumall[0];
-        v[i][1] -= vsumall[1];
-        v[i][2] -= vsumall[2];
-      }
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit){
+      f[i][0] /= gjfa;
+      f[i][1] /= gjfa;
+      f[i][2] /= gjfa;
+      v[i][0] = lv[i][0];
+      v[i][1] = lv[i][1];
+      v[i][2] = lv[i][2];
     }
-  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -479,124 +437,124 @@ void FixLangevin::post_force(int /*vflag*/)
             if (zeroflag) post_force_templated<1,1,1,1,1,1>();
             else          post_force_templated<1,1,1,1,1,0>();
           else
-            if (zeroflag) post_force_templated<1,1,1,1,0,1>();
-            else          post_force_templated<1,1,1,1,0,0>();
+          if (zeroflag) post_force_templated<1,1,1,1,0,1>();
+          else          post_force_templated<1,1,1,1,0,0>();
         else
-          if (rmass)
-            if (zeroflag) post_force_templated<1,1,1,0,1,1>();
-            else          post_force_templated<1,1,1,0,1,0>();
-          else
-            if (zeroflag) post_force_templated<1,1,1,0,0,1>();
-            else          post_force_templated<1,1,1,0,0,0>();
+        if (rmass)
+          if (zeroflag) post_force_templated<1,1,1,0,1,1>();
+          else          post_force_templated<1,1,1,0,1,0>();
+        else
+        if (zeroflag) post_force_templated<1,1,1,0,0,1>();
+        else          post_force_templated<1,1,1,0,0,0>();
       else
-        if (tbiasflag == BIAS)
-          if (rmass)
-            if (zeroflag) post_force_templated<1,1,0,1,1,1>();
-            else          post_force_templated<1,1,0,1,1,0>();
-          else
-            if (zeroflag) post_force_templated<1,1,0,1,0,1>();
-            else          post_force_templated<1,1,0,1,0,0>();
+      if (tbiasflag == BIAS)
+        if (rmass)
+          if (zeroflag) post_force_templated<1,1,0,1,1,1>();
+          else          post_force_templated<1,1,0,1,1,0>();
         else
-          if (rmass)
-            if (zeroflag) post_force_templated<1,1,0,0,1,1>();
-            else          post_force_templated<1,1,0,0,1,0>();
-          else
-            if (zeroflag) post_force_templated<1,1,0,0,0,1>();
-            else          post_force_templated<1,1,0,0,0,0>();
+        if (zeroflag) post_force_templated<1,1,0,1,0,1>();
+        else          post_force_templated<1,1,0,1,0,0>();
+      else
+      if (rmass)
+        if (zeroflag) post_force_templated<1,1,0,0,1,1>();
+        else          post_force_templated<1,1,0,0,1,0>();
+      else
+      if (zeroflag) post_force_templated<1,1,0,0,0,1>();
+      else          post_force_templated<1,1,0,0,0,0>();
     else
-      if (tallyflag)
-        if (tbiasflag == BIAS)
-          if (rmass)
-            if (zeroflag) post_force_templated<1,0,1,1,1,1>();
-            else          post_force_templated<1,0,1,1,1,0>();
-          else
-            if (zeroflag) post_force_templated<1,0,1,1,0,1>();
-            else          post_force_templated<1,0,1,1,0,0>();
+    if (tallyflag)
+      if (tbiasflag == BIAS)
+        if (rmass)
+          if (zeroflag) post_force_templated<1,0,1,1,1,1>();
+          else          post_force_templated<1,0,1,1,1,0>();
         else
-          if (rmass)
-            if (zeroflag) post_force_templated<1,0,1,0,1,1>();
-            else          post_force_templated<1,0,1,0,1,0>();
-          else
-            if (zeroflag) post_force_templated<1,0,1,0,0,1>();
-            else          post_force_templated<1,0,1,0,0,0>();
+        if (zeroflag) post_force_templated<1,0,1,1,0,1>();
+        else          post_force_templated<1,0,1,1,0,0>();
       else
-        if (tbiasflag == BIAS)
-          if (rmass)
-            if (zeroflag) post_force_templated<1,0,0,1,1,1>();
-            else          post_force_templated<1,0,0,1,1,0>();
-          else
-            if (zeroflag) post_force_templated<1,0,0,1,0,1>();
-            else          post_force_templated<1,0,0,1,0,0>();
-        else
-          if (rmass)
-            if (zeroflag) post_force_templated<1,0,0,0,1,1>();
-            else          post_force_templated<1,0,0,0,1,0>();
-          else
-            if (zeroflag) post_force_templated<1,0,0,0,0,1>();
-            else          post_force_templated<1,0,0,0,0,0>();
+      if (rmass)
+        if (zeroflag) post_force_templated<1,0,1,0,1,1>();
+        else          post_force_templated<1,0,1,0,1,0>();
+      else
+      if (zeroflag) post_force_templated<1,0,1,0,0,1>();
+      else          post_force_templated<1,0,1,0,0,0>();
+    else
+    if (tbiasflag == BIAS)
+      if (rmass)
+        if (zeroflag) post_force_templated<1,0,0,1,1,1>();
+        else          post_force_templated<1,0,0,1,1,0>();
+      else
+      if (zeroflag) post_force_templated<1,0,0,1,0,1>();
+      else          post_force_templated<1,0,0,1,0,0>();
+    else
+    if (rmass)
+      if (zeroflag) post_force_templated<1,0,0,0,1,1>();
+      else          post_force_templated<1,0,0,0,1,0>();
+    else
+    if (zeroflag) post_force_templated<1,0,0,0,0,1>();
+    else          post_force_templated<1,0,0,0,0,0>();
   else
-    if (gjfflag)
-      if (tallyflag)
-        if (tbiasflag == BIAS)
-          if (rmass)
-            if (zeroflag) post_force_templated<0,1,1,1,1,1>();
-            else          post_force_templated<0,1,1,1,1,0>();
-          else
-            if (zeroflag) post_force_templated<0,1,1,1,0,1>();
-            else          post_force_templated<0,1,1,1,0,0>();
+  if (gjfflag)
+    if (tallyflag)
+      if (tbiasflag == BIAS)
+        if (rmass)
+          if (zeroflag) post_force_templated<0,1,1,1,1,1>();
+          else          post_force_templated<0,1,1,1,1,0>();
         else
-          if (rmass)
-            if (zeroflag) post_force_templated<0,1,1,0,1,1>();
-            else          post_force_templated<0,1,1,0,1,0>();
-          else
-            if (zeroflag) post_force_templated<0,1,1,0,0,1>();
-            else          post_force_templated<0,1,1,0,0,0>();
+        if (zeroflag) post_force_templated<0,1,1,1,0,1>();
+        else          post_force_templated<0,1,1,1,0,0>();
       else
-        if (tbiasflag == BIAS)
-          if (rmass)
-            if (zeroflag) post_force_templated<0,1,0,1,1,1>();
-            else          post_force_templated<0,1,0,1,1,0>();
-          else
-            if (zeroflag) post_force_templated<0,1,0,1,0,1>();
-            else          post_force_templated<0,1,0,1,0,0>();
-        else
-          if (rmass)
-            if (zeroflag) post_force_templated<0,1,0,0,1,1>();
-            else          post_force_templated<0,1,0,0,1,0>();
-          else
-            if (zeroflag) post_force_templated<0,1,0,0,0,1>();
-            else          post_force_templated<0,1,0,0,0,0>();
+      if (rmass)
+        if (zeroflag) post_force_templated<0,1,1,0,1,1>();
+        else          post_force_templated<0,1,1,0,1,0>();
+      else
+      if (zeroflag) post_force_templated<0,1,1,0,0,1>();
+      else          post_force_templated<0,1,1,0,0,0>();
     else
-      if (tallyflag)
-        if (tbiasflag == BIAS)
-          if (rmass)
-            if (zeroflag) post_force_templated<0,0,1,1,1,1>();
-            else          post_force_templated<0,0,1,1,1,0>();
-          else
-            if (zeroflag) post_force_templated<0,0,1,1,0,1>();
-            else          post_force_templated<0,0,1,1,0,0>();
-        else
-          if (rmass)
-            if (zeroflag) post_force_templated<0,0,1,0,1,1>();
-            else          post_force_templated<0,0,1,0,1,0>();
-          else
-            if (zeroflag) post_force_templated<0,0,1,0,0,1>();
-            else          post_force_templated<0,0,1,0,0,0>();
+    if (tbiasflag == BIAS)
+      if (rmass)
+        if (zeroflag) post_force_templated<0,1,0,1,1,1>();
+        else          post_force_templated<0,1,0,1,1,0>();
       else
-        if (tbiasflag == BIAS)
-          if (rmass)
-            if (zeroflag) post_force_templated<0,0,0,1,1,1>();
-            else          post_force_templated<0,0,0,1,1,0>();
-          else
-            if (zeroflag) post_force_templated<0,0,0,1,0,1>();
-            else          post_force_templated<0,0,0,1,0,0>();
-        else
-          if (rmass)
-            if (zeroflag) post_force_templated<0,0,0,0,1,1>();
-            else          post_force_templated<0,0,0,0,1,0>();
-          else
-            if (zeroflag) post_force_templated<0,0,0,0,0,1>();
-            else          post_force_templated<0,0,0,0,0,0>();
+      if (zeroflag) post_force_templated<0,1,0,1,0,1>();
+      else          post_force_templated<0,1,0,1,0,0>();
+    else
+    if (rmass)
+      if (zeroflag) post_force_templated<0,1,0,0,1,1>();
+      else          post_force_templated<0,1,0,0,1,0>();
+    else
+    if (zeroflag) post_force_templated<0,1,0,0,0,1>();
+    else          post_force_templated<0,1,0,0,0,0>();
+  else
+  if (tallyflag)
+    if (tbiasflag == BIAS)
+      if (rmass)
+        if (zeroflag) post_force_templated<0,0,1,1,1,1>();
+        else          post_force_templated<0,0,1,1,1,0>();
+      else
+      if (zeroflag) post_force_templated<0,0,1,1,0,1>();
+      else          post_force_templated<0,0,1,1,0,0>();
+    else
+    if (rmass)
+      if (zeroflag) post_force_templated<0,0,1,0,1,1>();
+      else          post_force_templated<0,0,1,0,1,0>();
+    else
+    if (zeroflag) post_force_templated<0,0,1,0,0,1>();
+    else          post_force_templated<0,0,1,0,0,0>();
+  else
+  if (tbiasflag == BIAS)
+    if (rmass)
+      if (zeroflag) post_force_templated<0,0,0,1,1,1>();
+      else          post_force_templated<0,0,0,1,1,0>();
+    else
+    if (zeroflag) post_force_templated<0,0,0,1,0,1>();
+    else          post_force_templated<0,0,0,1,0,0>();
+  else
+  if (rmass)
+    if (zeroflag) post_force_templated<0,0,0,0,1,1>();
+    else          post_force_templated<0,0,0,0,1,0>();
+  else
+  if (zeroflag) post_force_templated<0,0,0,0,0,1>();
+  else          post_force_templated<0,0,0,0,0,0>();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -611,7 +569,7 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 ------------------------------------------------------------------------- */
 
 template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-           int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
+    int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
 void FixLangevin::post_force_templated()
 {
   double gamma1,gamma2;
@@ -644,8 +602,9 @@ void FixLangevin::post_force_templated()
   //   sum random force over all atoms in group
   //   subtract sum/count from each atom in group
 
-  double fdrag[3],fran[3],fsum[3],fsumall[3], rantemp[3];
+  double fdrag[3],fran[3],fsum[3],fsumall[3];
   bigint count;
+  double fswap;
 
   double boltz = force->boltz;
   double dt = update->dt;
@@ -672,33 +631,33 @@ void FixLangevin::post_force_templated()
     flangevin_allocated = 1;
   }
 
-  if (Tp_BIAS && !gjfflag) temperature->compute_scalar();
-  else if (Tp_BIAS && update->ntimestep == update->beginstep && gjfflag) temperature->compute_scalar();
+  if (Tp_BIAS) temperature->compute_scalar();
 
   for (int i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
       if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]);
       if (Tp_RMASS) {
         gamma1 = -rmass[i] / t_period / ftm2v;
-        if (Tp_GJF)
-          gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v;
+        if (!Tp_GJF)
+          gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
         else
-          gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v;
-        gamma1 *= 1.0 / ratio[type[i]];
-        gamma2 *= 1.0 / sqrt(ratio[type[i]]) * tsqrt;
+          gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
+        gamma1 *= 1.0/ratio[type[i]];
+        gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
       } else {
         gamma1 = gfactor1[type[i]];
         gamma2 = gfactor2[type[i]] * tsqrt;
       }
 
-      if (Tp_GJF) {
-        fran[0] = gamma2 * random->gaussian();
-        fran[1] = gamma2 * random->gaussian();
-        fran[2] = gamma2 * random->gaussian();
-      } else {
-        fran[0] = gamma2 * (random->uniform()-0.5);
-        fran[1] = gamma2 * (random->uniform()-0.5);
-        fran[2] = gamma2 * (random->uniform()-0.5);
+      if (!Tp_GJF){
+        fran[0] = gamma2*(random->uniform()-0.5);
+        fran[1] = gamma2*(random->uniform()-0.5);
+        fran[2] = gamma2*(random->uniform()-0.5);
+      }
+      else{
+        fran[0] = gamma2*random->gaussian();
+        fran[1] = gamma2*random->gaussian();
+        fran[2] = gamma2*random->gaussian();
       }
 
       if (Tp_BIAS) {
@@ -717,21 +676,35 @@ void FixLangevin::post_force_templated()
       }
 
       if (Tp_GJF) {
-        wildcard[i][0] = f[i][0];
-        wildcard[i][1] = f[i][1];
-        wildcard[i][2] = f[i][2];
+        if (Tp_BIAS)
+          temperature->remove_bias(i,v[i]);
+        lv[i][0] = gjfsib*v[i][0];
+        lv[i][1] = gjfsib*v[i][1];
+        lv[i][2] = gjfsib*v[i][2];
+        if (Tp_BIAS)
+          temperature->restore_bias(i,v[i]);
+        if (Tp_BIAS)
+          temperature->restore_bias(i,lv[i]);
 
-        rantemp[0] = fran[0];
-        rantemp[1] = fran[1];
-        rantemp[2] = fran[2];
+        fswap = 0.5*(fran[0]+franprev[i][0]);
+        franprev[i][0] = fran[0];
+        fran[0] = fswap;
+        fswap = 0.5*(fran[1]+franprev[i][1]);
+        franprev[i][1] = fran[1];
+        fran[1] = fswap;
+        fswap = 0.5*(fran[2]+franprev[i][2]);
+        franprev[i][2] = fran[2];
+        fran[2] = fswap;
 
-        fran[0] = franprev[i][0];
-        fran[1] = franprev[i][1];
-        fran[2] = franprev[i][2];
-
-        fdrag[0] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt;
-        fdrag[1] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt;
-        fdrag[2] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt;
+        fdrag[0] *= gjfa;
+        fdrag[1] *= gjfa;
+        fdrag[2] *= gjfa;
+        fran[0] *= gjfa;
+        fran[1] *= gjfa;
+        fran[2] *= gjfa;
+        f[i][0] *= gjfa;
+        f[i][1] *= gjfa;
+        f[i][2] *= gjfa;
       }
 
       f[i][0] += fdrag[0] + fran[0];
@@ -739,61 +712,15 @@ void FixLangevin::post_force_templated()
       f[i][2] += fdrag[2] + fran[2];
 
       if (Tp_TALLY) {
-        if (Tp_GJF && update->ntimestep != update->beginstep){
-          if (Tp_BIAS) {
-            temperature->remove_bias(i,v[i]);
-            fdrag[0] = gamma1*gjffac*gjffac*v[i][0];
-            fdrag[1] = gamma1*gjffac*gjffac*v[i][1];
-            fdrag[2] = gamma1*gjffac*gjffac*v[i][2];
-            temperature->restore_bias(i,v[i]);
-          } else {
-            fdrag[0] = gamma1*gjffac*gjffac*v[i][0];
-            fdrag[1] = gamma1*gjffac*gjffac*v[i][1];
-            fdrag[2] = gamma1*gjffac*gjffac*v[i][2];
-          }
-          fran[0] *= gjffac;
-          fran[1] *= gjffac;
-          fran[2] *= gjffac;
-        }
-        else if (Tp_GJF && update->ntimestep == update->beginstep){
-          fdrag[0] = 0.0;
-          fdrag[1] = 0.0;
-          fdrag[2] = 0.0;
-        }
         flangevin[i][0] = fdrag[0] + fran[0];
         flangevin[i][1] = fdrag[1] + fran[1];
         flangevin[i][2] = fdrag[2] + fran[2];
       }
 
       if (Tp_ZERO) {
-        if (!Tp_GJF){
-          fsum[0] += fran[0];
-          fsum[1] += fran[1];
-          fsum[2] += fran[2];
-        }
-        else {
-          fsum[0] += franprev[i][0];
-          fsum[1] += franprev[i][1];
-          fsum[2] += franprev[i][2];
-        }
-      }
-
-      if (Tp_GJF)
-      {
-        franprev[i][0] = rantemp[0];
-        franprev[i][1] = rantemp[1];
-        franprev[i][2] = rantemp[2];
-
-        if (hsflag){
-          lv[i][0] = v[i][0];
-          lv[i][1] = v[i][1];
-          lv[i][2] = v[i][2];
-          if (tbiasflag == BIAS) {
-            lv[i][0] += bias[i][0];
-            lv[i][1] += bias[i][1];
-            lv[i][2] += bias[i][2];
-          }
-        }
+        fsum[0] += fran[0];
+        fsum[1] += fran[1];
+        fsum[2] += fran[2];
       }
     }
   }
@@ -977,46 +904,34 @@ void FixLangevin::end_of_step()
   if (!tallyflag && !gjfflag) return;
 
   double **v = atom->v;
-  double **f = atom->f;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
-  double b[3] = {0.0,0.0,0.0};
-
-  if (gjfflag && tbiasflag == BIAS) temperature->compute_scalar();
 
   energy_onestep = 0.0;
-  for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit) {
-      if (gjfflag){
-        b[0] = v[i][0];
-        b[1] = v[i][1];
-        b[2] = v[i][2];
-        f[i][0] = wildcard[i][0];
-        f[i][1] = wildcard[i][1];
-        f[i][2] = wildcard[i][2];
-        if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]);
-        wildcard[i][0] = v[i][0];
-        wildcard[i][1] = v[i][1];
-        wildcard[i][2] = v[i][2];
-        if (tbiasflag == BIAS) {
-          bias[i][0] = b[0] - v[i][0];
-          bias[i][1] = b[1] - v[i][1];
-          bias[i][2] = b[2] - v[i][2];
-          temperature->restore_bias(i, v[i]);
-        }
-        if (hsflag){
-          v[i][0] = lv[i][0];
-          v[i][1] = lv[i][1];
-          v[i][2] = lv[i][2];
-        }
+
+  if (gjfflag){
+    double tmp[3];
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit){
+        tmp[0] = v[i][0];
+        tmp[1] = v[i][1];
+        tmp[2] = v[i][2];
+        v[i][0] = lv[i][0];
+        v[i][1] = lv[i][1];
+        v[i][2] = lv[i][2];
+        lv[i][0] = tmp[0];
+        lv[i][1] = tmp[1];
+        lv[i][2] = tmp[2];
       }
-      if (tallyflag)
-        energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
-                          flangevin[i][2] * v[i][2];
-    }
-  if (tallyflag) {
-    energy += energy_onestep * update->dt;
   }
+
+  if (tallyflag)
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit)
+        energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
+                          flangevin[i][2]*v[i][2];
+
+  energy += energy_onestep*update->dt;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1033,8 +948,8 @@ void FixLangevin::reset_dt()
   if (atom->mass) {
     for (int i = 1; i <= atom->ntypes; i++) {
       gfactor2[i] = sqrt(atom->mass[i]) *
-        sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
-        force->ftm2v;
+                    sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+                    force->ftm2v;
       gfactor2[i] *= 1.0/sqrt(ratio[i]);
     }
   }
@@ -1070,7 +985,7 @@ int FixLangevin::modify_param(int narg, char **arg)
 
 double FixLangevin::compute_scalar()
 {
-  if (!tallyflag && !flangevin_allocated) return 0.0;
+  if (!tallyflag || !flangevin_allocated) return 0.0;
 
   // capture the very first energy transfer to thermal reservoir
 
@@ -1083,16 +998,13 @@ double FixLangevin::compute_scalar()
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
         energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
-          flangevin[i][2]*v[i][2];
+                          flangevin[i][2]*v[i][2];
     energy = 0.5*energy_onestep*update->dt;
   }
 
   // convert midstep energy back to previous fullstep energy
-  double energy_me;
-  if (gjfflag)
-    energy_me = energy - energy_onestep*update->dt;
-  else
-    energy_me = energy - 0.5*energy_onestep*update->dt;
+
+  double energy_me = energy - 0.5*energy_onestep*update->dt;
 
   double energy_all;
   MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
@@ -1119,9 +1031,7 @@ void *FixLangevin::extract(const char *str, int &dim)
 double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
-  if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double);
-  if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double);
-  if (gjfflag && tbiasflag == BIAS) bytes += atom->nmax*3 * sizeof(double);
+  if (gjfflag) bytes += atom->nmax*6 * sizeof(double);
   if (tallyflag) bytes += atom->nmax*3 * sizeof(double);
   if (tforce) bytes += atom->nmax * sizeof(double);
   return bytes;
@@ -1134,9 +1044,7 @@ double FixLangevin::memory_usage()
 void FixLangevin::grow_arrays(int nmax)
 {
   memory->grow(franprev,nmax,3,"fix_langevin:franprev");
-  memory->grow(wildcard,nmax,3,"fix_langevin:wildcard");
-  if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv");
-  if (tbiasflag == BIAS) memory->grow(bias,nmax,3,"fix_langevin:bias");
+  memory->grow(lv,nmax,3,"fix_langevin:lv");
 }
 
 /* ----------------------------------------------------------------------
@@ -1148,19 +1056,9 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/)
   franprev[j][0] = franprev[i][0];
   franprev[j][1] = franprev[i][1];
   franprev[j][2] = franprev[i][2];
-  wildcard[j][0] = wildcard[i][0];
-  wildcard[j][1] = wildcard[i][1];
-  wildcard[j][2] = wildcard[i][2];
-  if (hsflag) {
-    lv[j][0] = lv[i][0];
-    lv[j][1] = lv[i][1];
-    lv[j][2] = lv[i][2];
-  }
-  if (tbiasflag == BIAS){
-    bias[j][0] = bias[i][0];
-    bias[j][1] = bias[i][1];
-    bias[j][2] = bias[i][2];
-  }
+  lv[j][0] = lv[i][0];
+  lv[j][1] = lv[i][1];
+  lv[j][2] = lv[i][2];
 }
 
 /* ----------------------------------------------------------------------
@@ -1173,19 +1071,9 @@ int FixLangevin::pack_exchange(int i, double *buf)
   buf[n++] = franprev[i][0];
   buf[n++] = franprev[i][1];
   buf[n++] = franprev[i][2];
-  buf[n++] = wildcard[i][0];
-  buf[n++] = wildcard[i][1];
-  buf[n++] = wildcard[i][2];
-  if (hsflag){
-    buf[n++] = lv[i][0];
-    buf[n++] = lv[i][1];
-    buf[n++] = lv[i][2];
-  }
-  if (tbiasflag == BIAS){
-    buf[n++] = bias[i][0];
-    buf[n++] = bias[i][1];
-    buf[n++] = bias[i][2];
-  }
+  buf[n++] = lv[i][0];
+  buf[n++] = lv[i][1];
+  buf[n++] = lv[i][2];
   return n;
 }
 
@@ -1199,18 +1087,8 @@ int FixLangevin::unpack_exchange(int nlocal, double *buf)
   franprev[nlocal][0] = buf[n++];
   franprev[nlocal][1] = buf[n++];
   franprev[nlocal][2] = buf[n++];
-  wildcard[nlocal][0] = buf[n++];
-  wildcard[nlocal][1] = buf[n++];
-  wildcard[nlocal][2] = buf[n++];
-  if (hsflag){
-    lv[nlocal][0] = buf[n++];
-    lv[nlocal][1] = buf[n++];
-    lv[nlocal][2] = buf[n++];
-  }
-  if (tbiasflag == BIAS){
-    bias[nlocal][0] = buf[n++];
-    bias[nlocal][1] = buf[n++];
-    bias[nlocal][2] = buf[n++];
-  }
+  lv[nlocal][0] = buf[n++];
+  lv[nlocal][1] = buf[n++];
+  lv[nlocal][2] = buf[n++];
   return n;
-}
+}
\ No newline at end of file
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 939b161c35..8b8c1cd6c8 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -2,12 +2,10 @@
    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.
 ------------------------------------------------------------------------- */
 
@@ -24,68 +22,64 @@ FixStyle(langevin,FixLangevin)
 
 namespace LAMMPS_NS {
 
-class FixLangevin : public Fix {
- public:
-  FixLangevin(class LAMMPS *, int, char **);
-  virtual ~FixLangevin();
-  int setmask();
-  void init();
-  void setup(int);
-  //virtual void initial_integrate(int);
-  virtual void post_integrate();
-  virtual void post_force(int);
-  void post_force_respa(int, int, int);
-  virtual void end_of_step();
-  void reset_target(double);
-  void reset_dt();
-  int modify_param(int, char **);
-  virtual double compute_scalar();
-  double memory_usage();
-  virtual void *extract(const char *, int &);
-  void grow_arrays(int);
-  void copy_arrays(int, int, int);
-  int pack_exchange(int, double *);
-  int unpack_exchange(int, double *);
+  class FixLangevin : public Fix {
+  public:
+    FixLangevin(class LAMMPS *, int, char **);
+    virtual ~FixLangevin();
+    int setmask();
+    void init();
+    void setup(int);
+    void initial_integrate_respa(int, int, int);
+    virtual void initial_integrate(int);
+    virtual void post_force(int);
+    void post_force_respa(int, int, int);
+    virtual void end_of_step();
+    void reset_target(double);
+    void reset_dt();
+    int modify_param(int, char **);
+    virtual double compute_scalar();
+    double memory_usage();
+    virtual void *extract(const char *, int &);
+    void grow_arrays(int);
+    void copy_arrays(int, int, int);
+    int pack_exchange(int, double *);
+    int unpack_exchange(int, double *);
 
- protected:
-  int gjfflag,oflag,tallyflag,zeroflag,tbiasflag,hsflag;
-  int flangevin_allocated;
-  double ascale;
-  double t_start,t_stop,t_period,t_target;
-  double *gfactor1,*gfactor2,*ratio;
-  double energy,energy_onestep;
-  double tsqrt;
-  int tstyle,tvar;
-  double gjffac;
-  char *tstr;
+  protected:
+    int gjfflag,oflag,tallyflag,zeroflag,tbiasflag;
+    int flangevin_allocated;
+    double ascale;
+    double t_start,t_stop,t_period,t_target;
+    double *gfactor1,*gfactor2,*ratio;
+    double energy,energy_onestep;
+    double tsqrt;
+    int tstyle,tvar;
+    double gjfa, gjfsib; //gjf a and gjf sqrt inverse b
+    char *tstr;
 
-  class AtomVecEllipsoid *avec;
+    class AtomVecEllipsoid *avec;
 
-  int maxatom1,maxatom2;
-  double **flangevin;
-  double *tforce;
-  double **franprev;
-  double **lv;  //2GJ velocity or half-step velocity
-  double **wildcard;
-  double **bias; //Bias velocity
+    int maxatom1,maxatom2;
+    double **flangevin;
+    double *tforce;
+    double **franprev;
+    double **lv; //half step velocity
 
-  int nvalues;
+    char *id_temp;
+    class Compute *temperature;
 
-  char *id_temp;
-  class Compute *temperature;
+    int nlevels_respa;
+    class RanMars *random;
+    int seed;
 
-  int nlevels_respa;
-  class RanMars *random;
-  int seed;
+    template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
+        int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
+    void post_force_templated();
 
-  template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-             int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
-  void post_force_templated();
-
-  void omega_thermostat();
-  void angmom_thermostat();
-  void compute_target();
-};
+    void omega_thermostat();
+    void angmom_thermostat();
+    void compute_target();
+  };
 
 }
 
@@ -93,62 +87,35 @@ class FixLangevin : public Fix {
 #endif
 
 /* ERROR/WARNING messages:
-
 E: Illegal ... command
-
 Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
-
 E: Fix langevin period must be > 0.0
-
 The time window for temperature relaxation must be > 0
-
 E: Fix langevin omega requires atom style sphere
-
 Self-explanatory.
-
 E: Fix langevin angmom requires atom style ellipsoid
-
 Self-explanatory.
-
 E: Variable name for fix langevin does not exist
-
 Self-explanatory.
-
 E: Variable for fix langevin is invalid style
-
 It must be an equal-style variable.
-
 E: Fix langevin omega requires extended particles
-
 One of the particles has radius 0.0.
-
 E: Fix langevin angmom requires extended particles
-
 This fix option cannot be used with point particles.
-
 E: Cannot zero Langevin force of 0 atoms
-
 The group has zero atoms, so you cannot request its force
 be zeroed.
-
 E: Fix langevin variable returned negative temperature
-
 Self-explanatory.
-
 E: Could not find fix_modify temperature ID
-
 The compute ID for computing temperature does not exist.
-
 E: Fix_modify temperature ID does not compute temperature
-
 The compute ID assigned to the fix must compute temperature.
-
 W: Group for fix_modify temp != fix group
-
 The fix_modify command is specifying a temperature computation that
 computes a temperature on a different group of atoms than the fix
 itself operates on.  This is probably not what you want to do.
-
 */

From 801c1656533e65234d97ef2d996c57afce76a80e Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Wed, 21 Aug 2019 20:11:43 -0700
Subject: [PATCH 089/237] Added onsite GJF formalism

---
 src/fix_langevin.cpp | 49 +++++++++++++++++++++++++++++++++++---------
 1 file changed, 39 insertions(+), 10 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index b8144fc5f3..6971b145ec 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -90,6 +90,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0;
   ascale = 0.0;
   gjfflag = 0;
+  fsflag = 0;
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;
@@ -103,8 +104,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else if (strcmp(arg[iarg],"gjf") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) gjfflag = 0;
-      else if (strcmp(arg[iarg+1],"yes") == 0) gjfflag = 1;
+      if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;}
+      else if (strcmp(arg[iarg+1],"yes") == 0)
+        error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull");
+      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;}
+      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;}
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"omega") == 0) {
@@ -431,7 +435,7 @@ void FixLangevin::post_force(int /*vflag*/)
 
   if (tstyle == ATOM)
     if (gjfflag)
-      if (tallyflag)
+      if (tallyflag || fsflag)
         if (tbiasflag == BIAS)
           if (rmass)
             if (zeroflag) post_force_templated<1,1,1,1,1,1>();
@@ -462,7 +466,7 @@ void FixLangevin::post_force(int /*vflag*/)
       if (zeroflag) post_force_templated<1,1,0,0,0,1>();
       else          post_force_templated<1,1,0,0,0,0>();
     else
-    if (tallyflag)
+    if (tallyflag || fsflag)
       if (tbiasflag == BIAS)
         if (rmass)
           if (zeroflag) post_force_templated<1,0,1,1,1,1>();
@@ -494,7 +498,7 @@ void FixLangevin::post_force(int /*vflag*/)
     else          post_force_templated<1,0,0,0,0,0>();
   else
   if (gjfflag)
-    if (tallyflag)
+    if (tallyflag || fsflag)
       if (tbiasflag == BIAS)
         if (rmass)
           if (zeroflag) post_force_templated<0,1,1,1,1,1>();
@@ -525,7 +529,7 @@ void FixLangevin::post_force(int /*vflag*/)
     if (zeroflag) post_force_templated<0,1,0,0,0,1>();
     else          post_force_templated<0,1,0,0,0,0>();
   else
-  if (tallyflag)
+  if (tallyflag || fsflag)
     if (tbiasflag == BIAS)
       if (rmass)
         if (zeroflag) post_force_templated<0,0,1,1,1,1>();
@@ -906,6 +910,13 @@ void FixLangevin::end_of_step()
   double **v = atom->v;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
+  double ftm2v = force->ftm2v;
+  double gamma1; double dtfm;
+  double dt = update->dt;
+  double *mass = atom->mass;
+  double *rmass = atom->rmass;
+  double **f = atom->f;
+  int *type = atom->type;
 
   energy_onestep = 0.0;
 
@@ -916,9 +927,27 @@ void FixLangevin::end_of_step()
         tmp[0] = v[i][0];
         tmp[1] = v[i][1];
         tmp[2] = v[i][2];
-        v[i][0] = lv[i][0];
-        v[i][1] = lv[i][1];
-        v[i][2] = lv[i][2];
+        if (!fsflag){
+          v[i][0] = lv[i][0];
+          v[i][1] = lv[i][1];
+          v[i][2] = lv[i][2];
+        }
+        else{
+          if (atom->rmass) {
+            dtfm = 0.5 * dt / rmass[i];
+            gamma1 = -rmass[i] / t_period / ftm2v;
+            gamma1 *= 1.0/ratio[type[i]];
+          } else {
+            dtfm = 0.5 * dt / mass[type[i]];
+            gamma1 = gfactor1[type[i]];
+          }
+          v[i][0] = flangevin[i][0] - franprev[i][0] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][0]
+                    + gjfsib*gjfsib*(dtfm * f[i][0] + v[i][0])/2;
+          v[i][1] = flangevin[i][1] - franprev[i][1] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][1]
+                    + gjfsib*gjfsib*(dtfm * f[i][1] + v[i][1])/2;
+          v[i][2] = flangevin[i][2] - franprev[i][2] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][2]
+                    + gjfsib*gjfsib*(dtfm * f[i][2] + v[i][2])/2;
+        }
         lv[i][0] = tmp[0];
         lv[i][1] = tmp[1];
         lv[i][2] = tmp[2];
@@ -1032,7 +1061,7 @@ double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
   if (gjfflag) bytes += atom->nmax*6 * sizeof(double);
-  if (tallyflag) bytes += atom->nmax*3 * sizeof(double);
+  if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double);
   if (tforce) bytes += atom->nmax * sizeof(double);
   return bytes;
 }

From ceeb7da5911c47c7b7eda617a172954bc04a1134 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Wed, 21 Aug 2019 20:47:17 -0700
Subject: [PATCH 090/237] Added onsite GJF formalism

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

diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 8b8c1cd6c8..5abfa53288 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -46,7 +46,7 @@ namespace LAMMPS_NS {
     int unpack_exchange(int, double *);
 
   protected:
-    int gjfflag,oflag,tallyflag,zeroflag,tbiasflag;
+    int gjfflag,fsflag,oflag,tallyflag,zeroflag,tbiasflag;
     int flangevin_allocated;
     double ascale;
     double t_start,t_stop,t_period,t_target;

From 8ec4e3fc9164fb21a2ceadf5211b3abe7987690f Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 22 Aug 2019 10:48:58 -0600
Subject: [PATCH 091/237] Commit JT 082219 - modified min spin names (removed
 oso from spin/cg and spin/lbfgs) - modified associated option name (from
 spin_oso_cg to spin/cg, same for lbfgs) - modified .gitignore, doc pages, and
 examples accordingly

---
 doc/src/min_modify.txt                        | 14 ++--
 doc/src/min_spin.txt                          | 26 +++----
 doc/src/min_style.txt                         | 10 +--
 doc/src/minimize.txt                          |  2 +-
 doc/src/neb_spin.txt                          |  4 +-
 examples/SPIN/spinmin/in.spinmin_cg.bfo       |  2 +-
 examples/SPIN/spinmin/in.spinmin_lbfgs.bfo    |  2 +-
 src/.gitignore                                |  8 +--
 .../{min_spin_oso_cg.cpp => min_spin_cg.cpp}  | 58 +++++++--------
 src/SPIN/{min_spin_oso_cg.h => min_spin_cg.h} | 12 ++--
 ..._spin_oso_lbfgs.cpp => min_spin_lbfgs.cpp} | 70 +++++++++----------
 ...{min_spin_oso_lbfgs.h => min_spin_lbfgs.h} | 12 ++--
 12 files changed, 110 insertions(+), 110 deletions(-)
 rename src/SPIN/{min_spin_oso_cg.cpp => min_spin_cg.cpp} (91%)
 rename src/SPIN/{min_spin_oso_cg.h => min_spin_cg.h} (90%)
 rename src/SPIN/{min_spin_oso_lbfgs.cpp => min_spin_lbfgs.cpp} (90%)
 rename src/SPIN/{min_spin_oso_lbfgs.h => min_spin_lbfgs.h} (90%)

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index 857c3551aa..22ee232467 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -72,7 +72,7 @@ that difference may be smaller than machine epsilon even if atoms
 could move in the gradient direction to reduce forces further.
 
 The choice of a norm can be modified for the min styles {cg}, {sd}, 
-{quickmin}, {fire}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} using 
+{quickmin}, {fire}, {spin}, {spin/cg} and {spin/lbfgs} using 
 the {norm} keyword.
 The default {euclidean} norm computes the 2-norm (length) of the
 global force vector. The {max} norm computes the maximum value
@@ -88,19 +88,19 @@ adaptive timestep used in the {spin} minimization.
 See "min_spin"_min_spin.html for more information about those
 quantities. 
 
-The choice of a line search algorithm for the {spin_oso_cg} and
-{spin_oso_lbfgs} styles can be specified via the {line} keyword.
+The choice of a line search algorithm for the {spin/cg} and
+{spin/lbfgs} styles can be specified via the {line} keyword.
 The {spin_cubic} and  {spin_none} only make sense when one of those 
 two minimization styles is declared.
 The {spin_cubic} performs the line search based on a cubic interpolation
 of the energy along the search direction. The {spin_none} keyword
 deactivates the line search procedure.
-The {spin_none} is a default value for {line} keyword for both {spin_oso_lbfgs}
-and {spin_oso_cg}. Convergence of {spin_oso_lbfgs} can be more robust if
+The {spin_none} is a default value for {line} keyword for both {spin/lbfgs}
+and {spin/cg}. Convergence of {spin/lbfgs} can be more robust if
 {spin_cubic} line search is used.
 
 [Restrictions:] The line search procedure of styles
-{spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic
+{spin/cg} and {spin/lbfgs} cannot be used for magnetic
 GNEB calculations. See "neb/spin"_neb_spin.html for more
 explanation.
 
@@ -112,6 +112,6 @@ explanation.
 
 The option defaults are dmax = 0.1, line = quadratic and norm = euclidean.
 
-For the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles, the
+For the {spin}, {spin/cg} and {spin/lbfgs} styles, the
 option defaults are alpha_damp = 1.0, discrete_factor = 10.0,
 line = spin_none, and norm = euclidean.
diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt
index 575db2dc74..ba034cfbb9 100644
--- a/doc/src/min_spin.txt
+++ b/doc/src/min_spin.txt
@@ -6,18 +6,18 @@
 :line
 
 min_style spin command :h3
-min_style spin_oso_cg command :h3
-min_style spin_oso_lbfgs command :h3
+min_style spin/cg command :h3
+min_style spin/lbfgs command :h3
 
 [Syntax:]
 
 min_style spin 
-min_style spin_oso_cg 
-min_style spin_oso_lbfgs :pre
+min_style spin/cg 
+min_style spin/lbfgs :pre
 
 [Examples:]
 
-min_style 	spin_oso_lbfgs 
+min_style 	spin/lbfgs 
 min_modify      line spin_cubic discrete_factor 10.0 :pre
 
 [Description:]
@@ -51,35 +51,35 @@ definition of this timestep.
 {discrete_factor} can be defined with the "min_modify"_min_modify.html
 command.
 
-Style {spin_oso_cg} defines an orthogonal spin optimization
+Style {spin/cg} defines an orthogonal spin optimization
 (OSO) combined to a conjugate gradient (CG) algorithm. 
 The "min_modify"_min_modify.html command can be used to
-couple the {spin_oso_cg} to a line search procedure, and to modify the 
+couple the {spin/cg} to a line search procedure, and to modify the 
 discretization factor {discrete_factor}.
-By default, style {spin_oso_cg} does not employ the line search procedure 
+By default, style {spin/cg} does not employ the line search procedure 
 and uses the adaptive time-step technique in the same way as style {spin}.
 
-Style {spin_oso_lbfgs} defines an orthogonal spin optimization
+Style {spin/lbfgs} defines an orthogonal spin optimization
 (OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno 
 (L-BFGS) algorithm.
-By default, style {spin_oso_lbfgs} does not employ line search procedure.
+By default, style {spin/lbfgs} does not employ line search procedure.
 If the line search procedure is not used then the discrete factor defines
 the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}.
 The default value for Kappa is 10.
 The {spin_cubic} line search can improve the convergence of the 
-{spin_oso_lbfgs} algorithm.
+{spin/lbfgs} algorithm.
 
 The "min_modify"_min_modify.html command can be used to
 activate the line search procedure, and to modify the
 discretization factor {discrete_factor}. 
 
-For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, 
+For more information about styles {spin/cg} and {spin/lbfgs}, 
 see their implementation reported in "(Ivanov)"_#Ivanov1.
 
 NOTE: All the {spin} styles replace the force tolerance by a torque
 tolerance. See "minimize"_minimize.html for more explanation. 
 
-NOTE: The {spin_oso_cg} and {spin_oso_lbfgs} styles can be used
+NOTE: The {spin/cg} and {spin/lbfgs} styles can be used
 for magnetic NEB calculations only if the line search procedure
 is deactivated. See "neb/spin"_neb_spin.html for more explanation. 
 
diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt
index 7c40fd4947..9613da7b13 100644
--- a/doc/src/min_style.txt
+++ b/doc/src/min_style.txt
@@ -11,7 +11,7 @@ min_style command :h3
 
 min_style style :pre
 
-style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {spin_oso_cg} or {spin_oso_lbfgs} :ul
+style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {spin/cg} or {spin/lbfgs} :ul
 
 [Examples:]
 
@@ -65,21 +65,21 @@ a minimization.
 Style {spin} is a damped spin dynamics with an adaptive 
 timestep.
 
-Style {spin_oso_cg} uses an orthogonal spin optimization (OSO)
+Style {spin/cg} uses an orthogonal spin optimization (OSO)
 combined to a conjugate gradient (CG) approach to minimize spin
 configurations. 
 
-Style {spin_oso_lbfgs} uses an orthogonal spin optimization (OSO)
+Style {spin/lbfgs} uses an orthogonal spin optimization (OSO)
 combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno
 (LBFGS) approach to minimize spin configurations. 
 
 See the "min/spin"_min_spin.html doc page for more information
-about the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles.
+about the {spin}, {spin/cg} and {spin/lbfgs} styles.
 
 Either the {quickmin} and {fire} styles are useful in the context of
 nudged elastic band (NEB) calculations via the "neb"_neb.html command.
 
-Either the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles are useful 
+Either the {spin}, {spin/cg} and {spin/lbfgs} styles are useful 
 in the context of magnetic geodesic nudged elastic band (GNEB) calculations 
 via the "neb/spin"_neb_spin.html command.
 
diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt
index 1de925d6c8..bfdc02bedf 100644
--- a/doc/src/minimize.txt
+++ b/doc/src/minimize.txt
@@ -104,7 +104,7 @@ the number of outer iterations or timesteps exceeds {maxiter}
 the number of total force evaluations exceeds {maxeval} :ul
 
 NOTE: the "minimization style"_min_style.html {spin},
-{spin_oso_cg}, and {spin_oso_lbfgs} replace
+{spin/cg}, and {spin/lbfgs} replace
 the force tolerance {ftol} by a torque tolerance.
 The minimization procedure stops if the 2-norm (length) of the torque vector on atom
 (defined as the cross product between the
diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt
index 2fdfda8c66..b64df39219 100644
--- a/doc/src/neb_spin.txt
+++ b/doc/src/neb_spin.txt
@@ -173,7 +173,7 @@ A NEB calculation proceeds in two stages, each of which is a
 minimization procedure.  To enable
 this, you must first define a
 "min_style"_min_style.html, using either the {spin},
-{spin_oso_cg}, or {spin_oso_lbfgs} style (see
+{spin/cg}, or {spin/lbfgs} style (see
 "min_spin"_min_spin.html for more information).  
 The other styles cannot be used, since they relax the lattice
 degrees of freedom instead of the spins.
@@ -359,7 +359,7 @@ This command can only be used if LAMMPS was built with the SPIN
 package.  See the "Build package"_Build_package.html doc
 page for more info.
 
-The line search procedures of the {spin_oso_cg} and {spin_oso_lbfgs} 
+The line search procedures of the {spin/cg} and {spin/lbfgs} 
 minimization styles cannot be used in a GNEB calculation. 
 
 :line
diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo
index 8c288763c4..9d57399a56 100644
--- a/examples/SPIN/spinmin/in.spinmin_cg.bfo
+++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo
@@ -49,6 +49,6 @@ thermo_modify   format float %20.15g
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
-min_style	spin_oso_cg
+min_style	spin/cg
 # min_modify 	line spin_none discrete_factor 10.0
 minimize        1.0e-10 1.0e-10 10000 10000
diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
index 6a9104cc9c..a73b863b11 100644
--- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
+++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
@@ -49,6 +49,6 @@ thermo_modify   format float %20.15g
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
-min_style	spin_oso_lbfgs
+min_style	spin/lbfgs
 # min_modify 	line spin_cubic discrete_factor 10.0
 minimize        1.0e-15 1.0e-10 10000 1000
diff --git a/src/.gitignore b/src/.gitignore
index 595276853c..5848874d94 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -161,10 +161,10 @@
 /fix_setforce_spin.h
 /min_spin.cpp
 /min_spin.h
-/min_spin_oso_cg.cpp
-/min_spin_oso_cg.h
-/min_spin_oso_lbfgs.cpp
-/min_spin_oso_lbfgs.h
+/min_spin_cg.cpp
+/min_spin_cg.h
+/min_spin_lbfgs.cpp
+/min_spin_lbfgs.h
 /neb_spin.cpp
 /neb_spin.h
 /pair_spin.cpp
diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_cg.cpp
similarity index 91%
rename from src/SPIN/min_spin_oso_cg.cpp
rename to src/SPIN/min_spin_cg.cpp
index f1f2f72436..322915c0f3 100644
--- a/src/SPIN/min_spin_oso_cg.cpp
+++ b/src/SPIN/min_spin_cg.cpp
@@ -25,7 +25,7 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "min_spin_oso_cg.h"
+#include "min_spin_cg.h"
 #include "universe.h"
 #include "atom.h"
 #include "citeme.h"
@@ -44,8 +44,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-static const char cite_minstyle_spin_oso_cg[] =
-  "min_style spin/oso_cg command:\n\n"
+static const char cite_minstyle_spin_cg[] =
+  "min_style spin/cg command:\n\n"
   "@article{ivanov2019fast,\n"
   "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
   "Spin Systems},\n"
@@ -63,10 +63,10 @@ static const char cite_minstyle_spin_oso_cg[] =
 
 /* ---------------------------------------------------------------------- */
 
-MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) :
+MinSpinCG::MinSpinCG(LAMMPS *lmp) :
   Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), sp_copy(NULL)
 {
-  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg);
+  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_cg);
   nlocal_max = 0;
 
   // nreplica = number of partitions
@@ -81,7 +81,7 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) :
 
 /* ---------------------------------------------------------------------- */
 
-MinSpinOSO_CG::~MinSpinOSO_CG()
+MinSpinCG::~MinSpinCG()
 {
   memory->destroy(g_old);
   memory->destroy(g_cur);
@@ -92,7 +92,7 @@ MinSpinOSO_CG::~MinSpinOSO_CG()
 
 /* ---------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::init()
+void MinSpinCG::init()
 {
   local_iter = 0;
   der_e_cur = 0.0;
@@ -120,16 +120,16 @@ void MinSpinOSO_CG::init()
   // allocate tables
 
   nlocal_max = atom->nlocal;
-  memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
-  memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
-  memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");
+  memory->grow(g_old,3*nlocal_max,"min/spin/cg:g_old");
+  memory->grow(g_cur,3*nlocal_max,"min/spin/cg:g_cur");
+  memory->grow(p_s,3*nlocal_max,"min/spin/cg:p_s");
   if (use_line_search)
-    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg:sp_copy");
+    memory->grow(sp_copy,nlocal_max,3,"min/spin/cg:sp_copy");
 }
 
 /* ---------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::setup_style()
+void MinSpinCG::setup_style()
 {
   double **v = atom->v;
   int nlocal = atom->nlocal;
@@ -137,7 +137,7 @@ void MinSpinOSO_CG::setup_style()
   // check if the atom/spin style is defined
 
   if (!atom->sp_flag)
-    error->all(FLERR,"min/spin_oso_cg requires atom/spin style");
+    error->all(FLERR,"min spin/cg requires atom/spin style");
 
   for (int i = 0; i < nlocal; i++)
     v[i][0] = v[i][1] = v[i][2] = 0.0;
@@ -145,7 +145,7 @@ void MinSpinOSO_CG::setup_style()
 
 /* ---------------------------------------------------------------------- */
 
-int MinSpinOSO_CG::modify_param(int narg, char **arg)
+int MinSpinCG::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"discrete_factor") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
@@ -160,7 +160,7 @@ int MinSpinOSO_CG::modify_param(int narg, char **arg)
    called after atoms have migrated
 ------------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::reset_vectors()
+void MinSpinCG::reset_vectors()
 {
   // atomic dof
 
@@ -179,7 +179,7 @@ void MinSpinOSO_CG::reset_vectors()
    minimization via orthogonal spin optimisation
 ------------------------------------------------------------------------- */
 
-int MinSpinOSO_CG::iterate(int maxiter)
+int MinSpinCG::iterate(int maxiter)
 {
   int nlocal = atom->nlocal;
   bigint ntimestep;
@@ -191,11 +191,11 @@ int MinSpinOSO_CG::iterate(int maxiter)
   if (nlocal_max < nlocal) {
     local_iter = 0;
     nlocal_max = nlocal;
-    memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
-    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
-    memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");
+    memory->grow(g_old,3*nlocal_max,"min/spin/cg:g_old");
+    memory->grow(g_cur,3*nlocal_max,"min/spin/cg:g_cur");
+    memory->grow(p_s,3*nlocal_max,"min/spin/cg:p_s");
     if (use_line_search)
-      memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg:sp_copy");
+      memory->grow(sp_copy,nlocal_max,3,"min/spin/cg:sp_copy");
   }
 
   for (int iter = 0; iter < maxiter; iter++) {
@@ -309,7 +309,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
    calculate gradients
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::calc_gradient()
+void MinSpinCG::calc_gradient()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
@@ -337,7 +337,7 @@ void MinSpinOSO_CG::calc_gradient()
    Optimization' Second Edition, 2006 (p. 121)
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::calc_search_direction()
+void MinSpinCG::calc_search_direction()
 {
   int nlocal = atom->nlocal;
   double g2old = 0.0;
@@ -398,7 +398,7 @@ void MinSpinOSO_CG::calc_search_direction()
    rotation of spins along the search direction
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::advance_spins()
+void MinSpinCG::advance_spins()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
@@ -429,7 +429,7 @@ void MinSpinOSO_CG::advance_spins()
                       [-y, -z, 0]]
 ------------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
+void MinSpinCG::rodrigues_rotation(const double *upp_tr, double *out)
 {
   double theta,A,B,D,x,y,z;
   double s1,s2,s3,a1,a2,a3;
@@ -490,7 +490,7 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
   m -- 3x3 matrix , v -- 3-d vector
 ------------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
+void MinSpinCG::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
     out[i] = 0.0;
@@ -502,7 +502,7 @@ void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
   advance spins
 ------------------------------------------------------------------------- */
 
-void MinSpinOSO_CG::make_step(double c, double *energy_and_der)
+void MinSpinCG::make_step(double c, double *energy_and_der)
 {
   double p_scaled[3];
   int nlocal = atom->nlocal;
@@ -549,7 +549,7 @@ void MinSpinOSO_CG::make_step(double c, double *energy_and_der)
   using the cubic interpolation
 ------------------------------------------------------------------------- */
 
-int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index)
+int MinSpinCG::calc_and_make_step(double a, double b, int index)
 {
   double e_and_d[2] = {0.0,0.0};
   double alpha,c1,c2,c3;
@@ -601,7 +601,7 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index)
   Approximate descent
 ------------------------------------------------------------------------- */
 
-int MinSpinOSO_CG::adescent(double phi_0, double phi_j){
+int MinSpinCG::adescent(double phi_0, double phi_j){
 
   double eps = 1.0e-6;
 
@@ -615,7 +615,7 @@ int MinSpinOSO_CG::adescent(double phi_0, double phi_j){
    evaluate max timestep
 ---------------------------------------------------------------------- */
 
-double MinSpinOSO_CG::evaluate_dt()
+double MinSpinCG::evaluate_dt()
 {
   double dtmax;
   double fmsq;
diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_cg.h
similarity index 90%
rename from src/SPIN/min_spin_oso_cg.h
rename to src/SPIN/min_spin_cg.h
index d6dc7c03d0..0eed7a61e6 100644
--- a/src/SPIN/min_spin_oso_cg.h
+++ b/src/SPIN/min_spin_cg.h
@@ -13,21 +13,21 @@
 
 #ifdef MINIMIZE_CLASS
 
-MinimizeStyle(spin_oso_cg, MinSpinOSO_CG)
+MinimizeStyle(spin/cg, MinSpinCG)
 
 #else
 
-#ifndef LMP_MIN_SPIN_OSO_CG_H
-#define LMP_MIN_SPIN_OSO_CG_H
+#ifndef LMP_MIN_SPIN_CG_H
+#define LMP_MIN_SPIN_CG_H
 
 #include "min.h"
 
 namespace LAMMPS_NS {
 
-class MinSpinOSO_CG: public Min {
+class MinSpinCG: public Min {
  public:
-  MinSpinOSO_CG(class LAMMPS *);
-  virtual ~MinSpinOSO_CG();
+  MinSpinCG(class LAMMPS *);
+  virtual ~MinSpinCG();
   void init();
   void setup_style();
   void reset_vectors();
diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
similarity index 90%
rename from src/SPIN/min_spin_oso_lbfgs.cpp
rename to src/SPIN/min_spin_lbfgs.cpp
index 8623a8bb29..891dec5c93 100644
--- a/src/SPIN/min_spin_oso_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -25,7 +25,7 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
-#include "min_spin_oso_lbfgs.h"
+#include "min_spin_lbfgs.h"
 #include "atom.h"
 #include "citeme.h"
 #include "comm.h"
@@ -43,8 +43,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-static const char cite_minstyle_spin_oso_lbfgs[] =
-  "min_style spin/oso_lbfgs command:\n\n"
+static const char cite_minstyle_spin_lbfgs[] =
+  "min_style spin/lbfgs command:\n\n"
   "@article{ivanov2019fast,\n"
   "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
   "Spin Systems},\n"
@@ -62,10 +62,10 @@ static const char cite_minstyle_spin_oso_lbfgs[] =
 
 /* ---------------------------------------------------------------------- */
 
-MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
+MinSpinLBFGS::MinSpinLBFGS(LAMMPS *lmp) :
   Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), rho(NULL), ds(NULL), dy(NULL), sp_copy(NULL)
 {
-  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs);
+  if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_lbfgs);
   nlocal_max = 0;
 
   // nreplica = number of partitions
@@ -81,7 +81,7 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
 
 /* ---------------------------------------------------------------------- */
 
-MinSpinOSO_LBFGS::~MinSpinOSO_LBFGS()
+MinSpinLBFGS::~MinSpinLBFGS()
 {
     memory->destroy(g_old);
     memory->destroy(g_cur);
@@ -95,7 +95,7 @@ MinSpinOSO_LBFGS::~MinSpinOSO_LBFGS()
 
 /* ---------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::init()
+void MinSpinLBFGS::init()
 {
   num_mem = 3;
   local_iter = 0;
@@ -123,20 +123,20 @@ void MinSpinOSO_LBFGS::init()
   // allocate tables
 
   nlocal_max = atom->nlocal;
-  memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old");
-  memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur");
-  memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s");
-  memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho");
-  memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds");
-  memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy");
+  memory->grow(g_old,3*nlocal_max,"min/spin/lbfgs:g_old");
+  memory->grow(g_cur,3*nlocal_max,"min/spin/lbfgs:g_cur");
+  memory->grow(p_s,3*nlocal_max,"min/spin/lbfgs:p_s");
+  memory->grow(rho,num_mem,"min/spin/lbfgs:rho");
+  memory->grow(ds,num_mem,3*nlocal_max,"min/spin/lbfgs:ds");
+  memory->grow(dy,num_mem,3*nlocal_max,"min/spin/lbfgs:dy");
   if (use_line_search)
-    memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs:sp_copy");
+    memory->grow(sp_copy,nlocal_max,3,"min/spin/lbfgs:sp_copy");
 
 }
 
 /* ---------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::setup_style()
+void MinSpinLBFGS::setup_style()
 {
   double **v = atom->v;
   int nlocal = atom->nlocal;
@@ -144,7 +144,7 @@ void MinSpinOSO_LBFGS::setup_style()
   // check if the atom/spin style is defined
 
   if (!atom->sp_flag)
-    error->all(FLERR,"min/spin_oso_lbfgs requires atom/spin style");
+    error->all(FLERR,"min spin/lbfgs requires atom/spin style");
 
   for (int i = 0; i < nlocal; i++)
     v[i][0] = v[i][1] = v[i][2] = 0.0;
@@ -152,7 +152,7 @@ void MinSpinOSO_LBFGS::setup_style()
 
 /* ---------------------------------------------------------------------- */
 
-int MinSpinOSO_LBFGS::modify_param(int narg, char **arg)
+int MinSpinLBFGS::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"discrete_factor") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal min_modify command");
@@ -169,7 +169,7 @@ int MinSpinOSO_LBFGS::modify_param(int narg, char **arg)
    called after atoms have migrated
 ------------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::reset_vectors()
+void MinSpinLBFGS::reset_vectors()
 {
   // atomic dof
 
@@ -188,7 +188,7 @@ void MinSpinOSO_LBFGS::reset_vectors()
    minimization via damped spin dynamics
 ------------------------------------------------------------------------- */
 
-int MinSpinOSO_LBFGS::iterate(int maxiter)
+int MinSpinLBFGS::iterate(int maxiter)
 {
   int nlocal = atom->nlocal;
   bigint ntimestep;
@@ -200,14 +200,14 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
   if (nlocal_max < nlocal) {
     nlocal_max = nlocal;
     local_iter = 0;
-    memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old");
-    memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur");
-    memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s");
-    memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho");
-    memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds");
-    memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy");
+    memory->grow(g_old,3*nlocal_max,"min/spin/lbfgs:g_old");
+    memory->grow(g_cur,3*nlocal_max,"min/spin/lbfgs:g_cur");
+    memory->grow(p_s,3*nlocal_max,"min/spin/lbfgs:p_s");
+    memory->grow(rho,num_mem,"min/spin/lbfgs:rho");
+    memory->grow(ds,num_mem,3*nlocal_max,"min/spin/lbfgs:ds");
+    memory->grow(dy,num_mem,3*nlocal_max,"min/spin/lbfgs:dy");
     if (use_line_search)
-      memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs:sp_copy");
+      memory->grow(sp_copy,nlocal_max,3,"min/spin/lbfgs:sp_copy");
   }
 
   for (int iter = 0; iter < maxiter; iter++) {
@@ -324,7 +324,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
    calculate gradients
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::calc_gradient()
+void MinSpinLBFGS::calc_gradient()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
@@ -347,7 +347,7 @@ void MinSpinOSO_LBFGS::calc_gradient()
    Optimization' Second Edition, 2006 (p. 177)
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::calc_search_direction()
+void MinSpinLBFGS::calc_search_direction()
 {
   int nlocal = atom->nlocal;
 
@@ -531,7 +531,7 @@ void MinSpinOSO_LBFGS::calc_search_direction()
    rotation of spins along the search direction
 ---------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::advance_spins()
+void MinSpinLBFGS::advance_spins()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
@@ -562,7 +562,7 @@ void MinSpinOSO_LBFGS::advance_spins()
                       [-y, -z, 0]]
 ------------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
+void MinSpinLBFGS::rodrigues_rotation(const double *upp_tr, double *out)
 {
   double theta,A,B,D,x,y,z;
   double s1,s2,s3,a1,a2,a3;
@@ -622,7 +622,7 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
   m -- 3x3 matrix , v -- 3-d vector
 ------------------------------------------------------------------------- */
 
-void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)
+void MinSpinLBFGS::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
     out[i] = 0.0;
@@ -632,7 +632,7 @@ void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)
 }
 
 
-void MinSpinOSO_LBFGS::make_step(double c, double *energy_and_der)
+void MinSpinLBFGS::make_step(double c, double *energy_and_der)
 {
   double p_scaled[3];
   int nlocal = atom->nlocal;
@@ -679,7 +679,7 @@ void MinSpinOSO_LBFGS::make_step(double c, double *energy_and_der)
   using the cubic interpolation
 ------------------------------------------------------------------------- */
 
-int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index)
+int MinSpinLBFGS::calc_and_make_step(double a, double b, int index)
 {
   double e_and_d[2] = {0.0,0.0};
   double alpha,c1,c2,c3;
@@ -731,7 +731,7 @@ int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index)
   Approximate descent
 ------------------------------------------------------------------------- */
 
-int MinSpinOSO_LBFGS::adescent(double phi_0, double phi_j){
+int MinSpinLBFGS::adescent(double phi_0, double phi_j){
 
   double eps = 1.0e-6;
 
@@ -741,7 +741,7 @@ int MinSpinOSO_LBFGS::adescent(double phi_0, double phi_j){
     return 0;
 }
 
-double MinSpinOSO_LBFGS::maximum_rotation(double *p)
+double MinSpinLBFGS::maximum_rotation(double *p)
 {
   double norm2,norm2_global,scaling,alpha;
   int nlocal = atom->nlocal;
diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_lbfgs.h
similarity index 90%
rename from src/SPIN/min_spin_oso_lbfgs.h
rename to src/SPIN/min_spin_lbfgs.h
index 68fa10921e..cead605b32 100644
--- a/src/SPIN/min_spin_oso_lbfgs.h
+++ b/src/SPIN/min_spin_lbfgs.h
@@ -13,21 +13,21 @@
 
 #ifdef MINIMIZE_CLASS
 
-MinimizeStyle(spin_oso_lbfgs, MinSpinOSO_LBFGS)
+MinimizeStyle(spin/lbfgs, MinSpinLBFGS)
 
 #else
 
-#ifndef LMP_MIN_SPIN_OSO_LBFGS_H
-#define LMP_MIN_SPIN_OSO_LBFGS_H
+#ifndef LMP_MIN_SPIN_LBFGS_H
+#define LMP_MIN_SPIN_LBFGS_H
 
 #include "min.h"
 
 namespace LAMMPS_NS {
 
-class MinSpinOSO_LBFGS: public Min {
+class MinSpinLBFGS: public Min {
  public:
-  MinSpinOSO_LBFGS(class LAMMPS *);
-  virtual ~MinSpinOSO_LBFGS();
+  MinSpinLBFGS(class LAMMPS *);
+  virtual ~MinSpinLBFGS();
   void init();
   void setup_style();
   int modify_param(int, char **);

From 3736fc27584a226b8b972792db2360297f085347 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-036-025.ucdavis.edu>
Date: Thu, 22 Aug 2019 19:08:01 -0700
Subject: [PATCH 092/237] fix gjf on site velocity

---
 src/fix_langevin.cpp | 30 +++++++++++++++++++++---------
 1 file changed, 21 insertions(+), 9 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 6971b145ec..c14541dee4 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -716,9 +716,21 @@ void FixLangevin::post_force_templated()
       f[i][2] += fdrag[2] + fran[2];
 
       if (Tp_TALLY) {
+        if (Tp_GJF && update->ntimestep != update->beginstep){
+          fdrag[0] = gamma1*lv[i][0]/gjfsib/gjfsib;
+          fdrag[1] = gamma1*lv[i][1]/gjfsib/gjfsib;
+          fdrag[2] = gamma1*lv[i][2]/gjfsib/gjfsib;
+          fswap = (2*fran[0] - franprev[i][0])/gjfsib;
+          fran[0] = fswap;
+          fswap = (2*fran[1] - franprev[i][1])/gjfsib;
+          fran[1] = fswap;
+          fswap = (2*fran[2] - franprev[i][2])/gjfsib;
+          fran[2] = fswap;
+        }
         flangevin[i][0] = fdrag[0] + fran[0];
         flangevin[i][1] = fdrag[1] + fran[1];
         flangevin[i][2] = fdrag[2] + fran[2];
+
       }
 
       if (Tp_ZERO) {
@@ -935,18 +947,18 @@ void FixLangevin::end_of_step()
         else{
           if (atom->rmass) {
             dtfm = 0.5 * dt / rmass[i];
-            gamma1 = -rmass[i] / t_period / ftm2v;
-            gamma1 *= 1.0/ratio[type[i]];
           } else {
             dtfm = 0.5 * dt / mass[type[i]];
-            gamma1 = gfactor1[type[i]];
           }
-          v[i][0] = flangevin[i][0] - franprev[i][0] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][0]
-                    + gjfsib*gjfsib*(dtfm * f[i][0] + v[i][0])/2;
-          v[i][1] = flangevin[i][1] - franprev[i][1] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][1]
-                    + gjfsib*gjfsib*(dtfm * f[i][1] + v[i][1])/2;
-          v[i][2] = flangevin[i][2] - franprev[i][2] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][2]
-                    + gjfsib*gjfsib*(dtfm * f[i][2] + v[i][2])/2;
+          v[i][0] = 0.5 * gjfsib*gjfsib*(v[i][0] + dtfm * f[i][0] / gjfa) +
+                    dtfm * 0.5 * (gjfsib * flangevin[i][0] - franprev[i][0]) +
+                    (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * lv[i][0];
+          v[i][1] = 0.5 * gjfsib*gjfsib*(v[i][1] + dtfm * f[i][1] / gjfa) +
+                    dtfm * 0.5 * (gjfsib * flangevin[i][1] - franprev[i][1]) +
+                    (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * lv[i][1];
+          v[i][2] = 0.5 * gjfsib*gjfsib*(v[i][2] + dtfm * f[i][2] / gjfa) +
+                    dtfm * 0.5 * (gjfsib * flangevin[i][2] - franprev[i][2]) +
+                    (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * lv[i][2];
         }
         lv[i][0] = tmp[0];
         lv[i][1] = tmp[1];

From ed02c25cfc6ced2c8a2b50341c3875d0e9eaa969 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 22 Aug 2019 22:36:48 -0600
Subject: [PATCH 093/237] bond/react: bug in 'max_rxn' option

fix one-line bug in 'max_rxn' option of bond/react
---
 src/USER-MISC/fix_bond_react.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 05dc54c57e..852362018f 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -1209,7 +1209,7 @@ void FixBondReact::superimpose_algorithm()
           rxn_by_proc[j] = -1; // corresponds to ghostly
         int itemp = 0;
         for (int j = 0; j < nprocs; j++)
-          for (int k = 0; k < local_rxn_count[j]; k++)
+          for (int k = 0; k < local_rxncounts[j]; k++)
             rxn_by_proc[itemp++] = j;
         std::random_shuffle(&rxn_by_proc[0],&rxn_by_proc[delta_rxn]);
         for (int j = 0; j < nprocs; j++)

From 8b7c0e13b3596cae14b5e5ef657a8ca46c6db424 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-036-025.ucdavis.edu>
Date: Fri, 23 Aug 2019 18:34:43 -0700
Subject: [PATCH 094/237] updated onsite velocity

---
 src/fix_langevin.cpp | 35 +++++++++++++++++++++--------------
 1 file changed, 21 insertions(+), 14 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index c14541dee4..7734989e35 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -716,15 +716,15 @@ void FixLangevin::post_force_templated()
       f[i][2] += fdrag[2] + fran[2];
 
       if (Tp_TALLY) {
-        if (Tp_GJF && update->ntimestep != update->beginstep){
+        if (Tp_GJF){
           fdrag[0] = gamma1*lv[i][0]/gjfsib/gjfsib;
           fdrag[1] = gamma1*lv[i][1]/gjfsib/gjfsib;
           fdrag[2] = gamma1*lv[i][2]/gjfsib/gjfsib;
-          fswap = (2*fran[0] - franprev[i][0])/gjfsib;
+          fswap = (2*fran[0]/gjfa - franprev[i][0])/gjfsib;
           fran[0] = fswap;
-          fswap = (2*fran[1] - franprev[i][1])/gjfsib;
+          fswap = (2*fran[1]/gjfa - franprev[i][1])/gjfsib;
           fran[1] = fswap;
-          fswap = (2*fran[2] - franprev[i][2])/gjfsib;
+          fswap = (2*fran[2]/gjfa - franprev[i][2])/gjfsib;
           fran[2] = fswap;
         }
         flangevin[i][0] = fdrag[0] + fran[0];
@@ -922,8 +922,7 @@ void FixLangevin::end_of_step()
   double **v = atom->v;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
-  double ftm2v = force->ftm2v;
-  double gamma1; double dtfm;
+  double dtfm;
   double dt = update->dt;
   double *mass = atom->mass;
   double *rmass = atom->rmass;
@@ -932,6 +931,20 @@ void FixLangevin::end_of_step()
 
   energy_onestep = 0.0;
 
+  if (tallyflag){
+    if (gjfflag){
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit)
+          energy_onestep += flangevin[i][0]*lv[i][0] + flangevin[i][1]*lv[i][1] +
+                            flangevin[i][2]*lv[i][2];
+    }
+    else
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit)
+          energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
+                            flangevin[i][2]*v[i][2];
+}
+
   if (gjfflag){
     double tmp[3];
     for (int i = 0; i < nlocal; i++)
@@ -946,9 +959,9 @@ void FixLangevin::end_of_step()
         }
         else{
           if (atom->rmass) {
-            dtfm = 0.5 * dt / rmass[i];
+            dtfm = force->ftm2v * 0.5 * dt / rmass[i];
           } else {
-            dtfm = 0.5 * dt / mass[type[i]];
+            dtfm = force->ftm2v * 0.5 * dt / mass[type[i]];
           }
           v[i][0] = 0.5 * gjfsib*gjfsib*(v[i][0] + dtfm * f[i][0] / gjfa) +
                     dtfm * 0.5 * (gjfsib * flangevin[i][0] - franprev[i][0]) +
@@ -966,12 +979,6 @@ void FixLangevin::end_of_step()
       }
   }
 
-  if (tallyflag)
-    for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit)
-        energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
-                          flangevin[i][2]*v[i][2];
-
   energy += energy_onestep*update->dt;
 }
 

From f1563ed9885ecd1ad9e5b914a320969a7ea44504 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 27 Aug 2019 17:44:04 -0600
Subject: [PATCH 095/237] Commit JT 082719 - correcting min_modify.txt

---
 doc/src/min_modify.txt | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index 22ee232467..06c1f7514f 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -99,9 +99,10 @@ The {spin_none} is a default value for {line} keyword for both {spin/lbfgs}
 and {spin/cg}. Convergence of {spin/lbfgs} can be more robust if
 {spin_cubic} line search is used.
 
-[Restrictions:] The line search procedure of styles
-{spin/cg} and {spin/lbfgs} cannot be used for magnetic
-GNEB calculations. See "neb/spin"_neb_spin.html for more
+[Restrictions:] 
+
+The line search procedure of styles {spin/cg} and {spin/lbfgs} cannot be 
+used for magnetic GNEB calculations. See "neb/spin"_neb_spin.html for more
 explanation.
 
 [Related commands:]

From c981dd7cf4999ff9e1f01ed76c8c0375e8f93545 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 31 Aug 2019 22:51:06 -0600
Subject: [PATCH 096/237] another one-liner: incorrect string assigment

does not affect any current features
---
 src/USER-MISC/fix_bond_react.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 852362018f..9c4d819f5d 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -207,7 +207,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
 
     iarg++;
 
-    rxn_name[rxn] = arg[iarg++];
+    strcpy(rxn_name[rxn],arg[iarg++]);
 
     int igroup = group->find(arg[iarg++]);
     if (igroup == -1) error->all(FLERR,"Could not find fix group ID");

From 86c21264b951b64713125f77767f1d74c19b87de Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 1 Sep 2019 23:09:01 -0600
Subject: [PATCH 097/237] correct string assignment, take 2

---
 src/USER-MISC/fix_bond_react.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 9c4d819f5d..b38a3468c2 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -207,7 +207,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
 
     iarg++;
 
-    strcpy(rxn_name[rxn],arg[iarg++]);
+    int n = strlen(arg[iarg]) + 1;
+    if (n > MAXLINE) error->all(FLERR,"Reaction name (react-ID) is too long (limit: 256 characters)");
+    strncpy(rxn_name[rxn],arg[iarg++],n);
 
     int igroup = group->find(arg[iarg++]);
     if (igroup == -1) error->all(FLERR,"Could not find fix group ID");

From 50af20d194ee86de6f873ab48493d81c72d79389 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 1 Sep 2019 23:31:31 -0600
Subject: [PATCH 098/237] bond/react: remember reaction counts

allow restart files to restore cumutative reaction counts
---
 doc/src/fix_bond_react.txt       |  9 ++++---
 src/USER-MISC/fix_bond_react.cpp | 42 ++++++++++++++++++++++++++++++++
 src/USER-MISC/fix_bond_react.h   |  9 +++++++
 3 files changed, 56 insertions(+), 4 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 3f428e2103..5aff35787d 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -392,10 +392,11 @@ local command.
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
-No information about this fix is written to "binary restart
-files"_restart.html, aside from internally-created per-atom
-properties. None of the "fix_modify"_fix_modify.html options are
-relevant to this fix.
+Cumulative reaction counts for each reaction are written to "binary
+restart files"_restart.html. These values are associated with the
+reaction name (react-ID). Additionally, internally-created per-atom
+properties are stored to allow for smooth restarts. None of the
+"fix_modify"_fix_modify.html options are relevant to this fix.
 
 This fix computes one statistic for each {react} argument that it
 stores in a global vector, of length 'number of react arguments', that
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index b38a3468c2..07f009360a 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -87,6 +87,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   MPI_Comm_size(world,&nprocs);
   newton_bond = force->newton_bond;
 
+  restart_global = 1;
   attempted_rxn = 0;
   force_reneighbor = 1;
   next_reneighbor = -1;
@@ -388,6 +389,10 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   id_fix3 = NULL;
   statted_id = NULL;
   custom_exclude_flag = 0;
+
+  // used to store restart info
+  set = new Set[nreacts];
+  memset(set,0,nreacts*sizeof(Set));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -471,6 +476,7 @@ FixBondReact::~FixBondReact()
   delete [] statted_id;
   delete [] guess_branch;
   delete [] pioneer_count;
+  delete [] set;
 
   if (group) {
     char **newarg;
@@ -3100,6 +3106,42 @@ void FixBondReact::unpack_reverse_comm(int n, int *list, double *buf)
   }
 }
 
+/* ----------------------------------------------------------------------
+   write Set data to restart file
+------------------------------------------------------------------------- */
+
+void FixBondReact::write_restart(FILE *fp)
+{
+  set[0].nreacts = nreacts;
+  for (int i = 0; i < nreacts; i++) {
+    set[i].reaction_count_total = reaction_count_total[i];
+    int n = strlen(rxn_name[i]) + 1;
+    strncpy(set[i].rxn_name,rxn_name[i],n);
+  }
+
+  if (me == 0) {
+    int size = nreacts*sizeof(Set);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(set,sizeof(Set),nreacts,fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use selected state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixBondReact::restart(char *buf)
+{
+  Set *set_restart = (Set *) buf;
+  for (int i = 0; i < set_restart[0].nreacts; i++) {
+    for (int j = 0; j < nreacts; j++) {
+      if (strcmp(set_restart[i].rxn_name,rxn_name[j]) == 0) {
+        reaction_count_total[j] = set_restart[i].reaction_count_total;
+      }
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
 memory usage of local atom-based arrays
 ------------------------------------------------------------------------- */
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index 1ac8d624a9..2be20cf8ec 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -170,6 +170,15 @@ class FixBondReact : public Fix {
   void unlimit_bond();
   void limit_bond(int);
   void dedup_mega_gloves(int); //dedup global mega_glove
+  virtual void write_restart(FILE *);
+  virtual void restart(char *buf);
+
+  struct Set {
+    int nreacts;
+    char rxn_name[256];
+    int reaction_count_total;
+  };
+  Set *set;
 
   // DEBUG
 

From bb1cb2e5a833943178b6e5752a8ea066669f1e0e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 5 Sep 2019 10:23:52 -0600
Subject: [PATCH 099/237] Add transpose for ulisttot

---
 src/KOKKOS/sna_kokkos.h      |  3 ++-
 src/KOKKOS/sna_kokkos_impl.h | 17 ++++++++++-------
 2 files changed, 12 insertions(+), 8 deletions(-)

diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 2dbfdcb47c..1e83a621f0 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -129,7 +129,8 @@ inline
   int twojmax, diagonalstyle;
   
   t_sna_2d blist;
-  t_sna_2c_cpu ulisttot;
+  t_sna_2c ulisttot;
+  t_sna_2c_cpu ulisttot_lr;
   t_sna_2c zlist;
 
   t_sna_3c ulist;
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 36765e9cd6..2f63a8353b 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -225,7 +225,8 @@ void SNAKokkos<DeviceType>::grow_rij(int newnatom, int newnmax)
   dedr = t_sna_3d("sna:dedr",natom,nmax,3);
 
   blist = t_sna_2d("sna:blist",natom,idxb_max);
-  ulisttot = t_sna_2c_cpu("sna:ulisttot",natom,idxu_max);
+  ulisttot = t_sna_2c("sna:ulisttot",natom,idxu_max);
+  ulisttot_lr = t_sna_2c_cpu("sna:ulisttot_lr",natom,idxu_max);
   zlist = t_sna_2c("sna:zlist",natom,idxz_max);
 
   ulist = t_sna_3c("sna:ulist",natom,nmax,idxu_max);
@@ -281,6 +282,11 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
   //Kokkos::single(Kokkos::PerThread(team), [&] (){
   add_uarraytot(team, iatom, jnbor, r, wj(iatom,jnbor), rcutij(iatom,jnbor));
   //});
+
+  if (Kokkos::Impl::is_same<typename DeviceType::array_layout,Kokkos::LayoutRight>::value)
+    ulisttot_lr = ulisttot;
+  else
+    Kokkos::deep_copy(ulisttot_lr,ulisttot);
 }
 
 template<class DeviceType>
@@ -400,8 +406,6 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
     });
   }
 
-  //int flopsum = 0;
-
   Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
       [&] (const int& jjz) {
   //for(int jjz = 0; jjz < idxz_max; jjz++) {
@@ -435,9 +439,8 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
       int icga = ma1min*(j2+1) + ma2max;
 
       for(int ia = 0; ia < na; ia++) {
-        suma1_r += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).re - ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).im);
-        suma1_i += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).im + ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).re);
-        //flopsum += 10;
+        suma1_r += cgblock[icga] * (ulisttot_lr(iatom,jju1+ma1).re * ulisttot_lr(iatom,jju2+ma2).re - ulisttot_lr(iatom,jju1+ma1).im * ulisttot_lr(iatom,jju2+ma2).im);
+        suma1_i += cgblock[icga] * (ulisttot_lr(iatom,jju1+ma1).re * ulisttot_lr(iatom,jju2+ma2).im + ulisttot_lr(iatom,jju1+ma1).im * ulisttot_lr(iatom,jju2+ma2).re);
         ma1++;
         ma2--;
         icga += j2;
@@ -481,7 +484,6 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
 
   }); // end loop over jjz
 
-  //printf("sum %i\n",flopsum);
 }
 
 /* ----------------------------------------------------------------------
@@ -1318,6 +1320,7 @@ double SNAKokkos<DeviceType>::memory_usage()
 
   bytes += natom * idxu_max * sizeof(double) * 2;        // ulist
   bytes += natom * idxu_max * sizeof(double) * 2;        // ulisttot
+  bytes += natom * idxu_max * sizeof(double) * 2;        // ulisttot_lr
   bytes += natom * idxu_max * 3 * sizeof(double) * 2;    // dulist
                                                        
   bytes += natom * idxz_max * sizeof(double) * 2;        // zlist

From 49b5825e8da3fc7caea9fe9cc28a655664e101dc Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 5 Sep 2019 23:50:57 -0600
Subject: [PATCH 100/237] bond/react docs tweak: address a common mistake

no atom of a small molecule should be specified as an edge atom
---
 doc/src/fix_bond_react.txt | 29 ++++++++++++++++-------------
 1 file changed, 16 insertions(+), 13 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 5aff35787d..3fe3d8547e 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -186,19 +186,22 @@ reacting atoms.
 
 Some atoms in the pre-reacted template that are not reacting may have
 missing topology with respect to the simulation. For example, the
-pre-reacted template may contain an atom that would connect to the
-rest of a long polymer chain. These are referred to as edge atoms, and
-are also specified in the map file. When the pre-reaction template
-contains edge atoms, not all atoms, bonds, charges, etc. specified in
-the reaction templates will be updated. Specifically, topology that
-involves only atoms that are 'too near' to template edges will not be
-updated. The definition of 'too near the edge' depends on which
-interactions are defined in the simulation. If the simulation has
-defined dihedrals, atoms within two bonds of edge atoms are considered
-'too near the edge.' If the simulation defines angles, but not
-dihedrals, atoms within one bond of edge atoms are considered 'too
-near the edge.' If just bonds are defined, only edge atoms are
-considered 'too near the edge.'
+pre-reacted template may contain an atom that, in the simulation, is
+currently connected to the rest of a long polymer chain. These are
+referred to as edge atoms, and are also specified in the map file.
+When the pre-reaction template contains edge atoms, not all atoms,
+bonds, charges, etc. specified in the reaction templates will be
+updated. Specifically, topology that involves only atoms that are 'too
+near' to template edges will not be updated. The definition of 'too
+near the edge' depends on which interactions are defined in the
+simulation. If the simulation has defined dihedrals, atoms within two
+bonds of edge atoms are considered 'too near the edge.' If the
+simulation defines angles, but not dihedrals, atoms within one bond of
+edge atoms are considered 'too near the edge.' If just bonds are
+defined, only edge atoms are considered 'too near the edge.'
+
+NOTE: Small molecules, i.e. ones that have all their atoms contained
+within the reaction templates, never have edge atoms.
 
 Note that some care must be taken when a building a molecule template
 for a given simulation. All atom types in the pre-reacted template

From 0235b1a286209bd11fc9087357cfd88fc6269223 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Fri, 6 Sep 2019 00:18:24 -0600
Subject: [PATCH 101/237] bond/react: move MAXLINE to header

---
 src/USER-MISC/fix_bond_react.cpp | 1 -
 src/USER-MISC/fix_bond_react.h   | 4 +++-
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 07f009360a..6b61a7b84d 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -56,7 +56,6 @@ static const char cite_fix_bond_react[] =
 
 #define BIG 1.0e20
 #define DELTA 16
-#define MAXLINE 256
 #define MAXGUESS 20 // max # of guesses allowed by superimpose algorithm
 #define MAXCONARGS 5 // max # of arguments for any type of constraint
 
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index 2be20cf8ec..169409c3aa 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -26,6 +26,8 @@ FixStyle(bond/react,FixBondReact)
 
 #include "fix.h"
 
+#define MAXLINE 256
+
 namespace LAMMPS_NS {
 
 class FixBondReact : public Fix {
@@ -175,7 +177,7 @@ class FixBondReact : public Fix {
 
   struct Set {
     int nreacts;
-    char rxn_name[256];
+    char rxn_name[MAXLINE];
     int reaction_count_total;
   };
   Set *set;

From 9b955a6c1cfbca201d731abc710d1d36e0e49eda Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 6 Sep 2019 14:49:14 -0600
Subject: [PATCH 102/237] Some tweaks

---
 src/KOKKOS/pair_snap_kokkos_impl.h |  3 +++
 src/KOKKOS/sna_kokkos.h            | 29 ++++++++++++++++++++++++++---
 src/KOKKOS/sna_kokkos_impl.h       | 19 +++++++++++--------
 3 files changed, 40 insertions(+), 11 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 95afcc5ec7..c2b56ebf21 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -234,6 +234,9 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi> policy_ui(((inum+team_size-1)/team_size)*max_neighs,team_size,ui_vector_length);
     Kokkos::parallel_for("ComputeUi",policy_ui,*this);
 
+    //Ulisttot transpose
+    snaKK.transpose_ulisttot();
+
     //Compute bispectrum
     if (quadraticflag || eflag) {
       //ComputeZi
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 1e83a621f0..e1c8d56a18 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -53,12 +53,32 @@ public:
   typedef Kokkos::View<SNAcomplex*, DeviceType> t_sna_1c;
   typedef Kokkos::View<SNAcomplex*, DeviceType, Kokkos::MemoryTraits<Kokkos::Atomic> > t_sna_1c_atomic;
   typedef Kokkos::View<SNAcomplex**, DeviceType> t_sna_2c;
-  typedef Kokkos::View<SNAcomplex**, Kokkos::LayoutRight, DeviceType> t_sna_2c_cpu;
+  typedef Kokkos::View<SNAcomplex**, Kokkos::LayoutRight, DeviceType> t_sna_2c_lr;
   typedef Kokkos::View<SNAcomplex***, DeviceType> t_sna_3c;
   typedef Kokkos::View<SNAcomplex***[3], DeviceType> t_sna_4c;
   typedef Kokkos::View<SNAcomplex**[3], DeviceType> t_sna_3c3;
   typedef Kokkos::View<SNAcomplex*****, DeviceType> t_sna_5c;
 
+// Helper class to get ulisttot_r
+
+template<typename DeviceLayout, typename T1, typename T2>
+class UlisttotHelper {
+public:
+  inline
+  static void transpose(T1 &ulisttot_lr, const T2 &ulisttot) {
+    Kokkos::deep_copy(ulisttot_lr,ulisttot);
+  }
+};
+
+template<typename T1, typename T2>
+class UlisttotHelper<Kokkos::LayoutRight,T1,T2> {
+public:
+  inline
+  static void transpose(T1 &ulisttot_lr, const T2 &ulisttot) {
+    ulisttot_lr = ulisttot;
+  }
+};
+
 inline
   SNAKokkos() {};
   KOKKOS_INLINE_FUNCTION
@@ -80,6 +100,9 @@ inline
 
   int ncoeff;
 
+inline
+  void transpose_ulisttot();
+
   // functions for bispectrum coefficients
   KOKKOS_INLINE_FUNCTION
   void pre_ui(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int); // ForceSNAP
@@ -130,11 +153,11 @@ inline
   
   t_sna_2d blist;
   t_sna_2c ulisttot;
-  t_sna_2c_cpu ulisttot_lr;
+  t_sna_2c_lr ulisttot_lr;
   t_sna_2c zlist;
 
   t_sna_3c ulist;
-  t_sna_2c ylist;
+  t_sna_2c_lr ylist;
 
   // derivatives of data
   t_sna_4c dulist;
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 2f63a8353b..1eb4d0d764 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -226,11 +226,12 @@ void SNAKokkos<DeviceType>::grow_rij(int newnatom, int newnmax)
 
   blist = t_sna_2d("sna:blist",natom,idxb_max);
   ulisttot = t_sna_2c("sna:ulisttot",natom,idxu_max);
-  ulisttot_lr = t_sna_2c_cpu("sna:ulisttot_lr",natom,idxu_max);
+  if (!Kokkos::Impl::is_same<typename DeviceType::array_layout,Kokkos::LayoutRight>::value) 
+    ulisttot_lr = t_sna_2c_lr("sna:ulisttot_lr",natom,idxu_max);
   zlist = t_sna_2c("sna:zlist",natom,idxz_max);
 
   ulist = t_sna_3c("sna:ulist",natom,nmax,idxu_max);
-  ylist = t_sna_2c("sna:ylist",natom,idxu_max);
+  ylist = t_sna_2c_lr("sna:ylist",natom,idxu_max);
 
   dulist = t_sna_4c("sna:dulist",natom,nmax,idxu_max);
 }
@@ -282,11 +283,6 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
   //Kokkos::single(Kokkos::PerThread(team), [&] (){
   add_uarraytot(team, iatom, jnbor, r, wj(iatom,jnbor), rcutij(iatom,jnbor));
   //});
-
-  if (Kokkos::Impl::is_same<typename DeviceType::array_layout,Kokkos::LayoutRight>::value)
-    ulisttot_lr = ulisttot;
-  else
-    Kokkos::deep_copy(ulisttot_lr,ulisttot);
 }
 
 template<class DeviceType>
@@ -788,6 +784,12 @@ void SNAKokkos<DeviceType>::compute_uarray(const typename Kokkos::TeamPolicy<Dev
   }
 }
 
+template<class DeviceType>
+void SNAKokkos<DeviceType>::transpose_ulisttot()
+{
+  UlisttotHelper<typename DeviceType::array_layout,decltype(ulisttot_lr),decltype(ulisttot)>::transpose(ulisttot_lr,ulisttot);
+}
+
 /* ----------------------------------------------------------------------
    compute derivatives of Wigner U-functions for one neighbor
    see comments in compute_uarray()
@@ -1320,7 +1322,8 @@ double SNAKokkos<DeviceType>::memory_usage()
 
   bytes += natom * idxu_max * sizeof(double) * 2;        // ulist
   bytes += natom * idxu_max * sizeof(double) * 2;        // ulisttot
-  bytes += natom * idxu_max * sizeof(double) * 2;        // ulisttot_lr
+  if (!Kokkos::Impl::is_same<typename DeviceType::array_layout,Kokkos::LayoutRight>::value)
+    bytes += natom * idxu_max * sizeof(double) * 2;        // ulisttot_lr
   bytes += natom * idxu_max * 3 * sizeof(double) * 2;    // dulist
                                                        
   bytes += natom * idxz_max * sizeof(double) * 2;        // zlist

From 48ea1eecb6fa3494db772069de1529baa7542ea1 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Sun, 8 Sep 2019 15:51:54 +0300
Subject: [PATCH 103/237] make as in master

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

diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial
index 8628d2bb73..5954d97761 100644
--- a/src/MAKE/Makefile.serial
+++ b/src/MAKE/Makefile.serial
@@ -7,7 +7,7 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 CC =		g++
-CCFLAGS =	-g -O3 -Wall
+CCFLAGS =	-g -O3
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 

From 2e0fcac74418d2c23093814dbb411bf5baf01c9a Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 8 Sep 2019 21:11:24 -0600
Subject: [PATCH 104/237] bond/react: define MAXLINE take 2

---
 src/USER-MISC/fix_bond_react.h | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index 169409c3aa..e5452cb226 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -26,12 +26,13 @@ FixStyle(bond/react,FixBondReact)
 
 #include "fix.h"
 
-#define MAXLINE 256
-
 namespace LAMMPS_NS {
 
 class FixBondReact : public Fix {
  public:
+
+  enum {MAXLINE=256};
+
   FixBondReact(class LAMMPS *, int, char **);
   ~FixBondReact();
   int setmask();

From 450f437d9f2f5f99ddaf56926d78cee9a1702489 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 8 Sep 2019 22:59:59 -0600
Subject: [PATCH 105/237] bond/react:another edge atom clarification

---
 doc/src/fix_bond_react.txt | 24 +++++++++++++-----------
 1 file changed, 13 insertions(+), 11 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 3fe3d8547e..ff5c14c1bd 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -188,17 +188,19 @@ Some atoms in the pre-reacted template that are not reacting may have
 missing topology with respect to the simulation. For example, the
 pre-reacted template may contain an atom that, in the simulation, is
 currently connected to the rest of a long polymer chain. These are
-referred to as edge atoms, and are also specified in the map file.
-When the pre-reaction template contains edge atoms, not all atoms,
-bonds, charges, etc. specified in the reaction templates will be
-updated. Specifically, topology that involves only atoms that are 'too
-near' to template edges will not be updated. The definition of 'too
-near the edge' depends on which interactions are defined in the
-simulation. If the simulation has defined dihedrals, atoms within two
-bonds of edge atoms are considered 'too near the edge.' If the
-simulation defines angles, but not dihedrals, atoms within one bond of
-edge atoms are considered 'too near the edge.' If just bonds are
-defined, only edge atoms are considered 'too near the edge.'
+referred to as edge atoms, and are also specified in the map file. All
+pre-reaction template atoms should be linked to a bonding atom, via at
+least one path that does not involve edge atoms. When the pre-reaction
+template contains edge atoms, not all atoms, bonds, charges, etc.
+specified in the reaction templates will be updated. Specifically,
+topology that involves only atoms that are 'too near' to template
+edges will not be updated. The definition of 'too near the edge'
+depends on which interactions are defined in the simulation. If the
+simulation has defined dihedrals, atoms within two bonds of edge atoms
+are considered 'too near the edge.' If the simulation defines angles,
+but not dihedrals, atoms within one bond of edge atoms are considered
+'too near the edge.' If just bonds are defined, only edge atoms are
+considered 'too near the edge.'
 
 NOTE: Small molecules, i.e. ones that have all their atoms contained
 within the reaction templates, never have edge atoms.

From 8c113f5fdb4177c5478299d3f53e549490b38c03 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 01:51:04 -0700
Subject: [PATCH 106/237] added LD potential and wrote html-style doc

---
 doc/src/Eqs/pair_local_density_energy.jpg     |  Bin 0 -> 3045 bytes
 doc/src/Eqs/pair_local_density_energy.tex     |   11 +
 .../pair_local_density_energy_implement.jpg   |  Bin 0 -> 7981 bytes
 .../pair_local_density_energy_implement.tex   |    9 +
 .../Eqs/pair_local_density_energy_multi.jpg   |  Bin 0 -> 3464 bytes
 .../Eqs/pair_local_density_energy_multi.tex   |    9 +
 .../Eqs/pair_local_density_indicator_func.jpg |  Bin 0 -> 9062 bytes
 .../Eqs/pair_local_density_indicator_func.tex |   16 +
 doc/src/Eqs/pair_local_density_ld.jpg         |  Bin 0 -> 3098 bytes
 doc/src/Eqs/pair_local_density_ld.tex         |   10 +
 .../Eqs/pair_local_density_ld_implement.jpg   |  Bin 0 -> 4300 bytes
 .../Eqs/pair_local_density_ld_implement.tex   |   10 +
 doc/src/Eqs/pair_local_density_ld_multi.jpg   |  Bin 0 -> 3443 bytes
 doc/src/Eqs/pair_local_density_ld_multi.tex   |   10 +
 doc/src/pair_local_density.txt                |  207 ++
 .../benzene_water/benzene_water.data          | 1406 +++++++++
 .../benzene_water/benzene_water.in            |   62 +
 .../benzene_water.localdensity.table          | 2024 +++++++++++++
 .../benzene_water/benzene_water.pair.table    | 2024 +++++++++++++
 .../benzene_water/log.04Sep19.g++.1           |  267 ++
 .../methanol_implicit_water/log.04Sep19.g++.1 |  226 ++
 .../methanol_implicit_water.data              | 2525 +++++++++++++++++
 .../methanol_implicit_water.in                |   68 +
 ...methanol_implicit_water.localdensity.table |  509 ++++
 .../methanol_implicit_water.pair.table        | 1012 +++++++
 src/USER-MISC/README                          |    1 +
 src/USER-MISC/pair_local_density.cpp          |  871 ++++++
 src/USER-MISC/pair_local_density.h            |   88 +
 28 files changed, 11365 insertions(+)
 create mode 100644 doc/src/Eqs/pair_local_density_energy.jpg
 create mode 100644 doc/src/Eqs/pair_local_density_energy.tex
 create mode 100644 doc/src/Eqs/pair_local_density_energy_implement.jpg
 create mode 100644 doc/src/Eqs/pair_local_density_energy_implement.tex
 create mode 100644 doc/src/Eqs/pair_local_density_energy_multi.jpg
 create mode 100644 doc/src/Eqs/pair_local_density_energy_multi.tex
 create mode 100644 doc/src/Eqs/pair_local_density_indicator_func.jpg
 create mode 100644 doc/src/Eqs/pair_local_density_indicator_func.tex
 create mode 100644 doc/src/Eqs/pair_local_density_ld.jpg
 create mode 100644 doc/src/Eqs/pair_local_density_ld.tex
 create mode 100644 doc/src/Eqs/pair_local_density_ld_implement.jpg
 create mode 100644 doc/src/Eqs/pair_local_density_ld_implement.tex
 create mode 100644 doc/src/Eqs/pair_local_density_ld_multi.jpg
 create mode 100644 doc/src/Eqs/pair_local_density_ld_multi.tex
 create mode 100644 doc/src/pair_local_density.txt
 create mode 100644 examples/USER/misc/local_density/benzene_water/benzene_water.data
 create mode 100644 examples/USER/misc/local_density/benzene_water/benzene_water.in
 create mode 100644 examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table
 create mode 100644 examples/USER/misc/local_density/benzene_water/benzene_water.pair.table
 create mode 100644 examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1
 create mode 100644 examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1
 create mode 100644 examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data
 create mode 100644 examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.in
 create mode 100644 examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table
 create mode 100644 examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.pair.table
 create mode 100644 src/USER-MISC/pair_local_density.cpp
 create mode 100644 src/USER-MISC/pair_local_density.h

diff --git a/doc/src/Eqs/pair_local_density_energy.jpg b/doc/src/Eqs/pair_local_density_energy.jpg
new file mode 100644
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diff --git a/doc/src/Eqs/pair_local_density_energy.tex b/doc/src/Eqs/pair_local_density_energy.tex
new file mode 100644
index 0000000000..a77b513051
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_energy.tex
@@ -0,0 +1,11 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+ U_{LD} = \sum_i F(\rho_i)
+$$
+
+
+\end{document}
+~                  
diff --git a/doc/src/Eqs/pair_local_density_energy_implement.jpg b/doc/src/Eqs/pair_local_density_energy_implement.jpg
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diff --git a/doc/src/Eqs/pair_local_density_energy_implement.tex b/doc/src/Eqs/pair_local_density_energy_implement.tex
new file mode 100644
index 0000000000..4b1f1c3df2
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_energy_implement.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+U_{LD} = \sum_k U_{LD}^{(k)} = \sum_i \left[ \sum_k a_\alpha^{(k)} F^{(k)} \left(\rho_i^{(k)}\right) \right] 
+$$
+
+\end{document}
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diff --git a/doc/src/Eqs/pair_local_density_energy_multi.tex b/doc/src/Eqs/pair_local_density_energy_multi.tex
new file mode 100644
index 0000000000..4ca0b7e8b9
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_energy_multi.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+U_{LD} = \sum_i a_\alpha F(\rho_i)
+$$
+
+\end{document}
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diff --git a/doc/src/Eqs/pair_local_density_indicator_func.tex b/doc/src/Eqs/pair_local_density_indicator_func.tex
new file mode 100644
index 0000000000..aa595c96dc
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_indicator_func.tex
@@ -0,0 +1,16 @@
+\documentclass[12pt]{article}
+\usepackage[utf8]{inputenc}
+\usepackage{amsmath}
+\usepackage{amsfonts}
+
+\begin{document}
+\[
+  \varphi(r) = 
+    \begin{cases}
+       1 & r \le R_1 \\
+       c_0 + c_2r^2 + c_4r^4 + c_6r^6  & r \in (R_1, R_2) \\
+       0 & r \ge R_2
+  \end{cases}
+\]
+
+\end{document}
diff --git a/doc/src/Eqs/pair_local_density_ld.jpg b/doc/src/Eqs/pair_local_density_ld.jpg
new file mode 100644
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diff --git a/doc/src/Eqs/pair_local_density_ld.tex b/doc/src/Eqs/pair_local_density_ld.tex
new file mode 100644
index 0000000000..1affa67cd3
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_ld.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+
+$$
+\rho_i = \sum_{j \neq i} \varphi(r_{ij})
+$$
+
+\end{document}
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diff --git a/doc/src/Eqs/pair_local_density_ld_implement.tex b/doc/src/Eqs/pair_local_density_ld_implement.tex
new file mode 100644
index 0000000000..85ee8bad21
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_ld_implement.tex
@@ -0,0 +1,10 @@
+\documentstyle[12pt]{article}
+
+\begin{document}
+
+
+$$
+\rho_i^{(k)} = \sum_j b_\beta^{(k)} \varphi^{(k)} (r_{ij})
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_local_density_ld_multi.jpg b/doc/src/Eqs/pair_local_density_ld_multi.jpg
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diff --git a/doc/src/Eqs/pair_local_density_ld_multi.tex b/doc/src/Eqs/pair_local_density_ld_multi.tex
new file mode 100644
index 0000000000..c441288c5d
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_ld_multi.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+
+$$
+\rho_i = \sum_{j \neq i} b_\beta \varphi(r_{ij})
+$$
+
+\end{document}
diff --git a/doc/src/pair_local_density.txt b/doc/src/pair_local_density.txt
new file mode 100644
index 0000000000..8cba705664
--- /dev/null
+++ b/doc/src/pair_local_density.txt
@@ -0,0 +1,207 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+pair_style local/density command :h3
+
+[Syntax:]
+
+pair_style style arg :pre
+
+style = {local/density}
+arg = name of file containing tabulated values of local density and the potential :ul
+
+[Examples:]
+
+pair_style local/density benzene_water.localdensity.table :pre
+
+pair_style hybrid/overlay table spline 500 local/density 
+pair_coeff * * local/density  benzene_water.localdensity.table :pre
+
+[Description:]
+
+The local density (LD) potential is a new potential style that is, in some 
+sense,a generalization of embedded atom models (EAM). The name "local density 
+potential" arises from the fact that it assigns an energy to an atom depending 
+on the number of neighboring atoms of given type around it within a predefined 
+spherical volume (i.e., within a cutoff). The bottom-up coarse-graining (CG)
+literature sugggests that such potentials can be widely useful  in capturing 
+effective multibody forces in a computationally efficient manner so as to 
+improve the quality of CG models of implicit solvation"(Sanyal1)"_#Sanyal1 and 
+phase-segregation in liquid mixtures"(Sanyal2)"_#Sanyal2, and provide guidelines 
+to determine the extent of manybody correlations present in a CG 
+model."(Rosenberger)"_#Rosenberger The LD potential in LAMMPS is primarily 
+intended to be used as a corrective potential over traditional pair potentials 
+in bottom-up CG models, i.e., as a hybrid pair style with 
+other explicit pair interaction terms (e.g., table spline, Lennard Jones, etc.). 
+Because the LD potential is not a pair potential per se,  it is implemented 
+simply as a single auxiliary file with all specifications that will be read 
+upon initialization.
+
+NOTE: Thus when used as the only interaction in the system, there is no 
+corresponding pair_coeff command and when used with other pair styles using the 
+hybrid/overlay option, the corresponding pair_coeff command must be supplied
+*  * as placeholders for the atomtypes.
+
+:line
+
+[System with a single CG atom type:]
+
+A system of a single atom type (e.g., LJ argon) with a single local density (LD)
+potential would have an energy given by:
+
+:c,image(Eqs/pair_local_density_energy.jpg)
+
+where rho_i is the LD at atom i and F(rho) is similar in spirit to the 
+embedding function used in EAM potentials. The LD at atom i is given by the sum
+
+:c,image(Eqs/pair_local_density_ld.jpg)
+
+where phi is an indicator function that is one at r=0 and zero beyond a cutoff 
+distance R2. The choice of the functional form of phi is somewhat arbitrary, 
+but the following piecewise cubic function has proven sufficiently general: 
+"(Sanyal1)"_#Sanyal1, "(Sanyal2)"_#Sanyal2 "(Rosenberger)"_#Rosenberger
+
+:c,image(Eqs/pair_local_density_indicator_func.jpg)
+
+The constants {c} are chosen so that the indicator function smoothly 
+interpolates between 1 and 0 between the distances R1 and R2, which are 
+called the inner and outer cutoffs, respectively. Thus phi satisfies 
+phi(R1) = 1, phi(R2) = dphi/dr @ (r=R1) =  dphi/dr @ (r=R2) = 0. The embedding 
+function F(rho) may or may not have a closed-form expression. To maintain 
+generality, it is practically represented with a spline-interpolated table 
+over a predetermined range of rho. Outside of that range it simply adopts zero 
+values at the endpoints.
+
+It can be shown that the total force between two atoms due to the LD potential 
+takes the form of a pair force, which motivates its designation as a LAMMPS 
+pair style. Please see "(Sanyal1)"_#Sanyal1 for details of the derivation. 
+
+:line
+
+[Systems with arbitrary numbers of atom types:]
+
+The potential is easily generalized to systems involving multiple atom types:
+
+:c,image(Eqs/pair_local_density_energy_multi.jpg)
+
+with the LD expressed as
+
+:c,image(Eqs/pair_local_density_ld_multi.jpg)
+
+where alpha gives the type of atom i, beta the type of atom j, and the 
+coefficients a and b filter for atom types as specified by the user. a is 
+called the central atom filter as it determines to which atoms the 
+potential applies; a_alpha = 1 if the LD potential applies to atom type alpha 
+else zero. On the other hand, b is called the neighbor atom filter because it 
+specifies which atom types to use in the calculation of the LD; b_beta = 1 if 
+atom type beta contributes to the LD and zero otherwise.
+
+NOTE: Note that the potentials need not be symmetric with respect to atom types, 
+which is the reason for two distinct sets of coefficients a and b. An atom type 
+may contribute to the LD but not the potential, or to the potential but not the 
+LD. Such decisions are made by the user and should (ideally) be motivated on 
+physical grounds for the problem at hand.
+
+:line
+
+[General form for implementation in LAMMPS:]
+
+Of course, a system with many atom types may have many different possible LD 
+potentials, each with their own atom type filters, cutoffs, and embedding 
+functions. The most general form of this potential as implemented in the 
+pair_style local/density is:
+
+:c,image(Eqs/pair_local_density_energy_implement.jpg)
+
+where, k is an index that spans the (arbitrary) number of applied LD potentials 
+N_LD. Each LD is calculated as before with:
+
+:c,image(Eqs/pair_local_density_ld_implement.jpg)
+
+The superscript on the indicator function phi simply indicates that it is 
+associated with specific values of the cutoff distances R1(k) and R2(k). In 
+summary, there may be N_LD distinct LD potentials. With each potential type (k), 
+one must specify:
+
+the inner and outer cutoffs as R1 and R2
+the central type filter a(k), where k = 1,2,...N_LD
+the neighbor type filter b(k), where k = 1,2,...N_LD
+the LD potential function F(k)(rho), typically as a table that is later spline-interpolated :ul
+
+:line
+
+[Tabulated input file format:]
+
+Line 1:             comment or blank (ignored)
+Line 2:             comment or blank (ignored)
+Line 3:             N_LD N_rho (# of LD potentials and # of tabulated values, single space separated)
+Line 4:             blank (ignored)
+Line 5:             R1(k) R2(k) (lower and upper cutoffs, single space separated)
+Line 6: 	        central-types (central atom types, single space separated)
+Line 7: 	        neighbor-types (neighbor atom types single space separated)
+Line 8: 	        rho_min rho_max drho (min, max and diff. in tabulated rho values, single space separated)
+Line 9: 	        F(k)(rho_min + 0.drho)
+Line 10:	        F(k)(rho_min + 1.drho)
+Line 11:	        F(k)(rho_min + 2.drho)
+............ 
+Line 9+N_rho:       F(k)(rho_min + N_rho . drho)
+Line 10+N_rho:      blank (ignored) :ul
+
+Block 2 :ul
+
+Block 3 :ul
+
+Block N_LD :ul
+
+Lines 5 to 9+N_rho constitute the first block. Thus the input file is separated 
+(by blank lines) into N_LD blocks each representing a separate LD potential and 
+each specifying its own upper and lower cutoffs, central and neighbor atoms, 
+and potential.  In general, blank lines anywhere are ignored. 
+
+:line
+
+[Mixing, shift, table, tail correction, restart, info]:
+This pair style does not support automatic mixing. For atom type pairs alpha,
+beta and alpha != beta, even if LD potentials of type (alpha, alpha) and 
+(beta, beta) are provided, you will need to explicitly provide LD potential 
+types (alpha, beta) and (beta, alpha) if need be (Here, the notation (alpha,
+beta) means that alpha is the central atom to which the LD potential is applied
+and beta is the neighbor atom which contributes to the LD potential on alpha).
+
+This pair style does not support the "pair_modify"_pair_modify.html
+shift, table, and tail options.
+
+The local/density pair style does not write its information to "binary restart
+files"_restart.html, since it is stored in tabulated potential files.
+Thus, you need to re-specify the pair_style and pair_coeff commands in
+an input script that reads a restart file.
+
+:line
+
+[Restrictions:]
+
+The local/density pair style is a part of the USER-MISC package. It is only
+enabled if LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+
+[Default:] none
+
+:line
+
+
+:link(Sanyal1)
+[(Sanyal1)] Sanyal and Shell, Journal of Chemical Physics, 2016, 145 (3), 034109.
+:link(Sanyal2)
+[(Sanyal2)] Sanyal and Shell, Journal of Physical Chemistry B, 122 (21), 5678-5693.
+
+:link(Rosenberger)
+[(Rosenberger)] Rosenberger, Sanyal, Shell and van der Vegt,  Journal of Chemical Physics, 2019, 151 (4), 044111.
diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.data b/examples/USER/misc/local_density/benzene_water/benzene_water.data
new file mode 100644
index 0000000000..96a969670e
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/benzene_water.data
@@ -0,0 +1,1406 @@
+LAMMPS data file for 380 CG benzene, 1000 CG water particles
+
+        1380  atoms
+           0  bonds
+           0  angles
+           0  dihedrals
+           0  impropers
+
+           2  atom types
+           0  bond types
+           0  angle types
+           0  dihedral types
+           0  improper types
+       
+-1.2865e+01  1.2865e+01 xlo xhi
+-1.2865e+01  1.2865e+01 ylo yhi
+-6.4829e+01  6.4829e+01 zlo zhi
+
+Masses
+
+  1     78.1100
+  2     18.0100
+
+Atoms
+
+         1     1     1  1.13167e+01  1.36833e+00  3.59100e+01
+         2     2     1 -2.54005e+00 -6.77848e+00  6.31800e+01
+         3     3     1  3.45833e+00  2.99833e+00  1.77200e+01
+         4     4     1 -5.29338e+00 -3.98015e+00  1.79183e+01
+         5     5     1  3.53500e+00  1.13833e+01  4.63833e+01
+         6     6     1  7.65167e+00 -6.10150e-01  6.08133e+01
+         7     7     1 -3.04172e+00 -1.08435e+01  1.49817e+01
+         8     8     1  9.06000e+00 -6.93348e+00  4.72967e+01
+         9     9     1  1.24400e+01  1.15750e+01  2.26183e+01
+        10    10     1  1.03467e+01  1.12017e+01  5.86533e+01
+        11    11     1 -4.09672e+00  1.20333e+01  2.08300e+01
+        12    12     1 -3.49338e+00 -6.45682e+00  3.52333e+00
+        13    13     1 -3.49672e+00 -7.83515e+00  1.11433e+01
+        14    14     1  3.23833e+00  1.86500e+00 -5.10695e+01
+        15    15     1 -7.12672e+00 -1.15385e+01  9.44333e+00
+        16    16     1  1.28000e+00  1.09700e+01 -1.65118e+00
+        17    17     1  1.55667e+00  5.65000e-01  3.40117e+01
+        18    18     1  1.18500e+01  7.30667e+00  1.88083e+01
+        19    19     1 -4.35005e+00  7.33833e+00  3.27417e+01
+        20    20     1 -1.12884e+01  1.08583e+01  2.75500e+00
+        21    21     1  3.66167e+00  2.29500e+00 -5.68778e+01
+        22    22     1  5.64667e+00  6.78000e+00  4.53733e+01
+        23    23     1 -9.83384e-01  1.08800e+01  5.10883e+01
+        24    24     1 -1.24467e+01  5.65500e+00 -6.30578e+01
+        25    25     1 -4.58384e-01 -5.32848e+00  1.37250e+01
+        26    26     1 -1.17084e+01 -8.37515e+00  3.66933e+01
+        27    27     1 -1.12351e+01  7.00000e-01  4.80717e+01
+        28    28     1  1.93833e+00  1.73333e+00  1.49667e+00
+        29    29     1  1.50000e-02  5.44000e+00  3.67267e+01
+        30    30     1  8.41000e+00  8.69833e+00  3.12633e+01
+        31    31     1  8.89667e+00  2.18167e+00 -5.41712e+01
+        32    32     1 -1.19317e+01 -1.04301e+01  5.96933e+01
+        33    33     1 -7.92838e+00  6.11000e+00  5.62183e+01
+        34    34     1  2.62500e+00  8.58833e+00  2.83100e+01
+        35    35     1  9.49333e+00 -6.19682e+00 -5.17362e+01
+        36    36     1  5.28833e+00 -1.16185e+01 -4.91667e-01
+        37    37     1 -1.21617e+01  7.89333e+00  5.02417e+01
+        38    38     1 -6.30505e+00  9.31333e+00 -5.45045e+01
+        39    39     1  1.12983e+01 -1.00685e+01  5.51300e+01
+        40    40     1  2.81167e+00  3.13167e+00  4.17517e+01
+        41    41     1 -4.16838e+00 -9.73848e+00  4.89217e+01
+        42    42     1  1.22867e+01 -7.32515e+00  4.27650e+01
+        43    43     1 -7.50672e+00  2.53333e+00  1.66650e+01
+        44    44     1 -1.12217e+01  1.13417e+01  5.47200e+01
+        45    45     1 -9.60172e+00 -9.51682e+00  4.82750e+01
+        46    46     1 -1.18901e+01 -1.20668e+01  3.19283e+01
+        47    47     1  1.00783e+01  1.19033e+01  4.53333e-01
+        48    48     1  3.54167e+00 -6.03848e+00 -5.03478e+01
+        49    49     1 -2.29505e+00 -2.32015e+00 -6.16662e+01
+        50    50     1  7.35000e-01 -1.04018e+01  2.42833e+00
+        51    51     1  2.46616e-01  3.92500e+00  6.83667e+00
+        52    52     1 -1.05717e+01  2.61833e+00  2.64150e+01
+        53    53     1 -3.49838e+00  4.16833e+00  1.78833e+00
+        54    54     1 -2.40672e+00  6.29667e+00  1.09083e+01
+        55    55     1 -7.88838e+00 -5.84682e+00  1.22167e+01
+        56    56     1  1.55500e+00  9.39333e+00  3.31100e+01
+        57    57     1 -1.17101e+01 -1.28285e+01  4.31983e+01
+        58    58     1  1.21983e+01  1.27183e+01 -5.94678e+01
+        59    59     1 -7.46667e-01 -4.92182e+00  7.68167e+00
+        60    60     1  2.23667e+00  8.75000e+00  1.86100e+01
+        61    61     1  3.24833e+00 -7.14515e+00 -6.15512e+01
+        62    62     1 -7.86718e-01  6.28500e+00 -5.06795e+01
+        63    63     1 -6.28172e+00 -1.20368e+01  6.18483e+01
+        64    64     1  8.39949e-01 -4.31182e+00  2.17383e+01
+        65    65     1  3.80000e+00 -6.14515e+00  6.23500e+01
+        66    66     1  6.28167e+00  1.08817e+01  3.28833e+00
+        67    67     1 -1.27034e+01 -5.98182e+00  2.27400e+01
+        68    68     1 -1.21101e+01 -6.90182e+00  7.41667e+00
+        69    69     1 -1.03867e+01 -3.20182e+00  1.73550e+01
+        70    70     1 -1.42005e+00  1.09500e+00  3.86350e+01
+        71    71     1 -9.33005e+00  2.74833e+00  5.28317e+01
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+      1290  1290     2 -7.97005e+00  1.01400e+01 -3.68178e+01
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+      1300  1300     2  3.34000e+00 -1.03902e+01 -3.07978e+01
+      1301  1301     2  5.18000e+00  6.88000e+00 -2.16178e+01
+      1302  1302     2 -1.24001e+01  6.40000e+00 -1.09778e+01
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+      1375  1375     2  5.46000e+00 -2.57015e+00 -4.72978e+01
+      1376  1376     2 -1.14501e+01  1.47000e+00 -6.54785e+00
+      1377  1377     2  6.75000e+00 -5.59015e+00 -4.47678e+01
+      1378  1378     2 -5.04005e+00 -1.10502e+01 -2.49178e+01
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+      1380  1380     2  4.23000e+00 -7.94015e+00 -2.07378e+01
+
diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.in b/examples/USER/misc/local_density/benzene_water/benzene_water.in
new file mode 100644
index 0000000000..01fb3f27e5
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/benzene_water.in
@@ -0,0 +1,62 @@
+# LAMMPS input file for 26.5% benzene mole fraction solution
+# with 380 benzene and 1000 water molecules,
+# using all possible local density potentials
+# between benzene and water
+#
+# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara
+#
+# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693
+
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p 
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       benzene_water.data
+velocity        all create  3.0000e+02 16611 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1    table          benzene_water.pair.table      PairBB
+pair_coeff          1     2    table          benzene_water.pair.table      PairWW
+pair_coeff          2     2    table          benzene_water.pair.table      PairBW
+pair_coeff          *     *    local/density  benzene_water.localdensity.table
+
+# Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+# Thermostat & time integration
+timestep        2.0 
+thermo          100
+thermo_style    custom temp ke pe etotal ebond eangle edihed evdwl
+
+# Minimization
+minimize        1.e-4 0.0 10000 10000
+
+# Set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 81890
+
+# Equilibration (for realistic results, run for 5000000 steps)
+reset_timestep  0
+run             5000
+
+# Turn off recentering during production phase
+unfix recentering
+
+# Setup trajectory output
+dump            myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element B W
+dump_modify     myDump sort id
+
+# Production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+run             1000             
+
+
diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table b/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table
new file mode 100644
index 0000000000..b0d63dbbbf
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table
@@ -0,0 +1,2024 @@
+# local density potentials: (B,B), (W,W), (B,W), (W,B)
+
+4 500
+
+ 6.5000000e+00  7.5000000e+00
+1
+1
+ 0.0000000e+00  2.0000000e+01  4.0080160e-02
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
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+ 1.5200000e+00
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diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.pair.table b/examples/USER/misc/local_density/benzene_water/benzene_water.pair.table
new file mode 100644
index 0000000000..348bccfa0e
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/benzene_water.pair.table
@@ -0,0 +1,2024 @@
+
+PairBB
+N 500 R  2.00000e-02  1.32500e+01
+
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+474 9.4790e+00  0.0000e+00  0.0000e+00 
+475 9.4990e+00  0.0000e+00  0.0000e+00 
+476 9.5190e+00  0.0000e+00  0.0000e+00 
+477 9.5391e+00  0.0000e+00  0.0000e+00 
+478 9.5591e+00  0.0000e+00  0.0000e+00 
+479 9.5792e+00  0.0000e+00  0.0000e+00 
+480 9.5992e+00  0.0000e+00  0.0000e+00 
+481 9.6192e+00  0.0000e+00  0.0000e+00 
+482 9.6393e+00  0.0000e+00  0.0000e+00 
+483 9.6593e+00  0.0000e+00  0.0000e+00 
+484 9.6794e+00  0.0000e+00  0.0000e+00 
+485 9.6994e+00  0.0000e+00  0.0000e+00 
+486 9.7194e+00  0.0000e+00  0.0000e+00 
+487 9.7395e+00  0.0000e+00  0.0000e+00 
+488 9.7595e+00  0.0000e+00  0.0000e+00 
+489 9.7796e+00  0.0000e+00  0.0000e+00 
+490 9.7996e+00  0.0000e+00  0.0000e+00 
+491 9.8196e+00  0.0000e+00  0.0000e+00 
+492 9.8397e+00  0.0000e+00  0.0000e+00 
+493 9.8597e+00  0.0000e+00  0.0000e+00 
+494 9.8798e+00  0.0000e+00  0.0000e+00 
+495 9.8998e+00  0.0000e+00  0.0000e+00 
+496 9.9198e+00  0.0000e+00  0.0000e+00 
+497 9.9399e+00  0.0000e+00  0.0000e+00 
+498 9.9599e+00  0.0000e+00  0.0000e+00 
+499 9.9800e+00  0.0000e+00  0.0000e+00 
+500 1.0000e+01  0.0000e+00  0.0000e+00 
+
+
diff --git a/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1 b/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1
new file mode 100644
index 0000000000..928906edbd
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1
@@ -0,0 +1,267 @@
+LAMMPS (7 Aug 2019)
+# LAMMPS input file for 26.5% benzene mole fraction solution
+# with 380 benzene and 1000 water molecules,
+# using all possible local density potentials
+# between benzene and water
+#
+# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara
+#
+# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693
+
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       benzene_water.data
+  orthogonal box = (-12.865 -12.865 -64.829) to (12.865 12.865 64.829)
+  1 by 1 by 8 MPI processor grid
+  reading atoms ...
+  1380 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000566959 secs
+  read_data CPU = 0.00661397 secs
+velocity        all create  3.0000e+02 16611 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1    table          benzene_water.pair.table      PairBB
+WARNING: 33 of 500 force values in table are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (../pair_table.cpp:483)
+WARNING: 150 of 500 distance values in table with relative error
+  over 1e-06 to re-computed values (../pair_table.cpp:492)
+pair_coeff          1     2    table          benzene_water.pair.table      PairWW
+WARNING: 61 of 500 force values in table are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (../pair_table.cpp:483)
+WARNING: 90 of 500 distance values in table with relative error
+  over 1e-06 to re-computed values (../pair_table.cpp:492)
+pair_coeff          2     2    table          benzene_water.pair.table      PairBW
+WARNING: 108 of 500 force values in table are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (../pair_table.cpp:483)
+WARNING: 135 of 500 distance values in table with relative error
+  over 1e-06 to re-computed values (../pair_table.cpp:492)
+pair_coeff          *     *    local/density  benzene_water.localdensity.table
+
+# Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+# Thermostat & time integration
+timestep        2.0
+thermo          100
+thermo_style    custom temp ke pe etotal ebond eangle edihed evdwl
+
+# Minimization
+minimize        1.e-4 0.0 10000 10000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 15.25
+  ghost atom cutoff = 15.25
+  binsize = 7.625, bins = 4 4 18
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) pair local/density, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 8.061 | 8.32 | 8.674 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+         300    1233.1611    4162.3053    5395.4665            0            0            0    4162.3053 
+         300    1233.1611     2275.526    3508.6871            0            0            0     2275.526 
+Loop time of 0.352822 on 8 procs for 40 steps with 1380 atoms
+
+71.3% CPU use with 8 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = linesearch alpha is zero
+  Energy initial, next-to-last, final = 
+         4162.30533361      2208.86525108      2275.52597861
+  Force two-norm initial, final = 259.364 69.3915
+  Force max component initial, final = 22.2077 8.31436
+  Final line search alpha, max atom move = 2.90022e-12 2.41135e-11
+  Iterations, force evaluations = 40 110
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.053192   | 0.23903    | 0.32779    |  17.2 | 67.75
+Bond    | 9.0599e-06 | 1.6302e-05 | 2.5272e-05 |   0.0 |  0.00
+Neigh   | 0.00044513 | 0.0023614  | 0.0063851  |   5.1 |  0.67
+Comm    | 0.015469   | 0.090432   | 0.20295    |  20.0 | 25.63
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.02098    |            |       |  5.95
+
+Nlocal:    172.5 ave 348 max 72 min
+Histogram: 5 0 0 0 0 0 0 0 1 2
+Nghost:    2193.62 ave 4352 max 932 min
+Histogram: 3 0 0 2 0 0 2 0 0 1
+Neighs:    9700.5 ave 20535 max 3685 min
+Histogram: 5 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 77604
+Ave neighs/atom = 56.2348
+Ave special neighs/atom = 0
+Neighbor list builds = 2
+Dangerous builds = 0
+
+# Set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 81890
+
+# Equilibration (for realistic results, run for 5000000 steps)
+reset_timestep  0
+run             5000
+WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131)
+Per MPI rank memory allocation (min/avg/max) = 6.936 | 7.195 | 7.552 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+         300    1233.1611    2866.9109    4100.0721            0            0            0    2866.9109 
+   273.33541    1123.5553    3983.2007     5106.756            0            0            0    3983.2007 
+   293.68078    1207.1857    3319.6601    4526.8458            0            0            0    3319.6601 
+   314.21462    1291.5908    3389.2178    4680.8086            0            0            0    3389.2178 
+   323.77563    1330.8917    3332.9828    4663.8745            0            0            0    3332.9828 
+    302.5902    1243.8082    3461.7692    4705.5774            0            0            0    3461.7692 
+   295.39324    1214.2249    3411.5727    4625.7976            0            0            0    3411.5727 
+   320.52341    1317.5234    3453.1931    4770.7164            0            0            0    3453.1931 
+   312.00777    1282.5195    3403.3443    4685.8638            0            0            0    3403.3443 
+   307.96774    1265.9128    3429.7809    4695.6937            0            0            0    3429.7809 
+   294.75922    1211.6187    3388.8404    4600.4591            0            0            0    3388.8404 
+   311.24567    1279.3869    3514.9603    4794.3472            0            0            0    3514.9603 
+    306.6152    1260.3531    3447.2011    4707.5542            0            0            0    3447.2011 
+   305.23306    1254.6718    3375.5092     4630.181            0            0            0    3375.5092 
+   321.62889    1322.0675    3460.2581    4782.3256            0            0            0    3460.2581 
+   316.37725    1300.4804    3437.0312    4737.5116            0            0            0    3437.0312 
+   322.90522    1327.3139    3389.1262      4716.44            0            0            0    3389.1262 
+   307.57893    1264.3146    3359.8491    4624.1637            0            0            0    3359.8491 
+   302.22607    1242.3115    3406.1711    4648.4826            0            0            0    3406.1711 
+   302.73997    1244.4239    3220.2582    4464.6821            0            0            0    3220.2582 
+   303.66194    1248.2137    3318.4629    4566.6765            0            0            0    3318.4629 
+   308.73862    1269.0815    3369.5894     4638.671            0            0            0    3369.5894 
+   315.60294    1297.2976    3411.2405    4708.5381            0            0            0    3411.2405 
+    310.0113    1274.3129    3360.1054    4634.4183            0            0            0    3360.1054 
+   302.36229    1242.8714    3326.9845    4569.8559            0            0            0    3326.9845 
+   317.78659    1306.2735    3355.4976    4661.7711            0            0            0    3355.4976 
+   302.50479    1243.4571    3317.6846    4561.1417            0            0            0    3317.6846 
+   304.29249    1250.8056    3423.5068    4674.3124            0            0            0    3423.5068 
+   305.99948    1257.8222    3432.9395    4690.7617            0            0            0    3432.9395 
+   309.93363    1273.9937     3393.657    4667.6506            0            0            0     3393.657 
+   316.14884    1299.5415    3463.0636    4762.6051            0            0            0    3463.0636 
+   300.38817    1234.7567    3309.2495    4544.0062            0            0            0    3309.2495 
+   311.05735    1278.6128    3304.4418    4583.0546            0            0            0    3304.4418 
+   311.11872     1278.865    3291.1891    4570.0542            0            0            0    3291.1891 
+   315.74338    1297.8749    3341.3063    4639.1812            0            0            0    3341.3063 
+    297.5658    1223.1552    3316.3862    4539.5414            0            0            0    3316.3862 
+   311.79033    1281.6257    3357.4556    4639.0813            0            0            0    3357.4556 
+   310.93666    1278.1167    3414.7694    4692.8861            0            0            0    3414.7694 
+   307.37298     1263.468    3337.3889    4600.8569            0            0            0    3337.3889 
+   298.84185    1228.4005    3329.6173    4558.0178            0            0            0    3329.6173 
+   310.54684    1276.5143    3351.0852    4627.5995            0            0            0    3351.0852 
+    300.0871    1233.5191    3302.2315    4535.7506            0            0            0    3302.2315 
+   304.69078    1252.4427    3324.2508    4576.6935            0            0            0    3324.2508 
+   313.50714    1288.6827    3330.4088    4619.0915            0            0            0    3330.4088 
+   329.80018    1355.6559      3301.86    4657.5159            0            0            0      3301.86 
+   304.57609    1251.9713    3365.2938    4617.2652            0            0            0    3365.2938 
+   308.73584    1269.0701    3344.4155    4613.4856            0            0            0    3344.4155 
+   306.90951    1261.5629    3304.4698    4566.0327            0            0            0    3304.4698 
+   308.85761    1269.5707    3392.1511    4661.7218            0            0            0    3392.1511 
+   302.78788    1244.6208    3317.0849    4561.7057            0            0            0    3317.0849 
+   321.68092    1322.2813    3321.5755    4643.8568            0            0            0    3321.5755 
+Loop time of 16.3061 on 8 procs for 5000 steps with 1380 atoms
+
+Performance: 52.986 ns/day, 0.453 hours/ns, 306.634 timesteps/s
+69.6% CPU use with 8 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.1872     | 10.542     | 14.607     | 116.7 | 64.65
+Bond    | 0.00044084 | 0.00069669 | 0.00095081 |   0.0 |  0.00
+Neigh   | 0.026948   | 0.15225    | 0.44344    |  42.0 |  0.93
+Comm    | 0.63452    | 4.2953     | 9.49       | 133.9 | 26.34
+Output  | 0.0016391  | 0.012378   | 0.050919   |  13.9 |  0.08
+Modify  | 0.45894    | 1.2107     | 4.4629     | 116.4 |  7.42
+Other   |            | 0.09292    |            |       |  0.57
+
+Nlocal:    172.5 ave 380 max 70 min
+Histogram: 5 0 0 0 0 0 0 1 1 1
+Nghost:    2213 ave 4440 max 903 min
+Histogram: 3 0 0 2 0 0 2 0 0 1
+Neighs:    10042.5 ave 24051 max 3500 min
+Histogram: 5 0 0 0 0 0 0 1 1 1
+
+Total # of neighbors = 80340
+Ave neighs/atom = 58.2174
+Ave special neighs/atom = 0
+Neighbor list builds = 123
+Dangerous builds = 1
+
+# Turn off recentering during production phase
+unfix recentering
+
+# Setup trajectory output
+dump            myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element B W
+dump_modify     myDump sort id
+
+# Production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+run             1000
+Per MPI rank memory allocation (min/avg/max) = 8.232 | 8.492 | 8.851 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+   321.68092    1322.2813    3784.0834    5106.3647            0            0            0    3784.0834 
+   310.59763    1276.7231    3318.3283    4595.0513            0            0            0    3318.3283 
+   303.39445    1247.1141    3324.1191    4571.2332            0            0            0    3324.1191 
+   311.37275    1279.9092    3305.0901    4584.9993            0            0            0    3305.0901 
+   311.29071     1279.572     3248.216     4527.788            0            0            0     3248.216 
+   314.53456     1292.906    3283.4563    4576.3623            0            0            0    3283.4563 
+   316.52595    1301.0916    3258.9171    4560.0087            0            0            0    3258.9171 
+   318.92447    1310.9509    3235.6256    4546.5765            0            0            0    3235.6256 
+   311.79212    1281.6331     3308.099    4589.7321            0            0            0     3308.099 
+   305.52477    1255.8709    3267.6907    4523.5616            0            0            0    3267.6907 
+   301.07457    1237.5782    3206.3997    4443.9779            0            0            0    3206.3997 
+Loop time of 4.44139 on 8 procs for 1000 steps with 1380 atoms
+
+Performance: 38.907 ns/day, 0.617 hours/ns, 225.155 timesteps/s
+60.8% CPU use with 8 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.656      | 2.5078     | 3.5775     |  57.7 | 56.46
+Bond    | 0.00013375 | 0.0001854  | 0.0002377  |   0.0 |  0.00
+Neigh   | 0.0048757  | 0.029188   | 0.090432   |  18.9 |  0.66
+Comm    | 0.51836    | 1.4427     | 2.6285     |  56.9 | 32.48
+Output  | 0.083084   | 0.089199   | 0.10333    |   2.3 |  2.01
+Modify  | 0.0087376  | 0.019705   | 0.038437   |   8.4 |  0.44
+Other   |            | 0.3526     |            |       |  7.94
+
+Nlocal:    172.5 ave 388 max 69 min
+Histogram: 5 0 0 0 0 0 0 2 0 1
+Nghost:    2207.88 ave 4429 max 896 min
+Histogram: 3 0 0 2 0 0 2 0 0 1
+Neighs:    10094.1 ave 24847 max 3403 min
+Histogram: 5 0 0 0 0 0 1 1 0 1
+
+Total # of neighbors = 80753
+Ave neighs/atom = 58.5167
+Ave special neighs/atom = 0
+Neighbor list builds = 23
+Dangerous builds = 0
+
+
+Total wall time: 0:00:21
diff --git a/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1 b/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1
new file mode 100644
index 0000000000..618e994946
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1
@@ -0,0 +1,226 @@
+LAMMPS (7 Aug 2019)
+# LAMMPS input file for 50.0% methanol mole fraction solution
+# with 2500 methanol molecules in implicit water.
+#
+#
+# Author: David Rosenberger, van der Vegt Group, TU Darmstadt
+#
+# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019)
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       methanol_implicit_water.data
+  orthogonal box = (-31.123 -31.123 -31.123) to (31.123 31.123 31.123)
+  2 by 2 by 2 MPI processor grid
+  reading atoms ...
+  2500 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.00063014 secs
+  read_data CPU = 0.00599909 secs
+velocity        all create  3.0000e+02 12142 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1 table         methanol_implicit_water.pair.table PairMM
+WARNING: 93 of 500 force values in table are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (../pair_table.cpp:483)
+WARNING: 254 of 500 distance values in table with relative error
+  over 1e-06 to re-computed values (../pair_table.cpp:492)
+pair_coeff          *     * local/density methanol_implicit_water.localdensity.table
+
+
+
+
+#Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+#Thermostat & time integration
+timestep        1.0
+thermo          100
+thermo_style    custom etotal ke pe temp evdwl
+
+#minimization
+minimize        1.e-4 0.0 1000 1000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17
+  ghost atom cutoff = 17
+  binsize = 8.5, bins = 8 8 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) pair local/density, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.412 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   1470.3564    2234.7133   -764.35689          300   -764.35689 
+   46.496766    2234.7133   -2188.2165          300   -2188.2165 
+   7.9030246    2234.7133   -2226.8103          300   -2226.8103 
+Loop time of 0.463996 on 8 procs for 121 steps with 2500 atoms
+
+91.4% CPU use with 8 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = linesearch alpha is zero
+  Energy initial, next-to-last, final = 
+        -764.356892369     -2227.85589084     -2226.81026984
+  Force two-norm initial, final = 134.911 3.83896
+  Force max component initial, final = 14.1117 1.07422
+  Final line search alpha, max atom move = 5.06747e-10 5.44356e-10
+  Iterations, force evaluations = 121 154
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.41442    | 0.41976    | 0.42434    |   0.5 | 90.47
+Bond    | 1.1683e-05 | 2.0713e-05 | 3.5048e-05 |   0.0 |  0.00
+Neigh   | 0.0084722  | 0.0090862  | 0.010038   |   0.5 |  1.96
+Comm    | 0.022712   | 0.028157   | 0.034072   |   1.9 |  6.07
+Output  | 3.1948e-05 | 3.6925e-05 | 6.6996e-05 |   0.0 |  0.01
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.006937   |            |       |  1.50
+
+Nlocal:    312.5 ave 333 max 299 min
+Histogram: 2 2 0 0 1 0 2 0 0 1
+Nghost:    2546 ave 2580 max 2517 min
+Histogram: 1 1 0 3 0 1 0 0 0 2
+Neighs:    33215.4 ave 37251 max 29183 min
+Histogram: 1 0 0 1 2 2 0 1 0 1
+
+Total # of neighbors = 265723
+Ave neighs/atom = 106.289
+Ave special neighs/atom = 0
+Neighbor list builds = 6
+Dangerous builds = 0
+
+#set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 59915
+
+#Equilibration (for realistic results, run for 2000000  steps)
+reset_timestep  0
+thermo          200
+thermo_style    custom etotal ke pe temp evdwl
+
+#run equilibration
+run             2000
+WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131)
+Per MPI rank memory allocation (min/avg/max) = 6.286 | 6.286 | 6.287 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   177.26822    2234.7133   -2057.4451          300   -2057.4451 
+   736.24287    2151.2608   -1415.0179    288.79688   -1415.0179 
+   963.07617    2090.6433   -1127.5671    280.65926   -1127.5671 
+   1148.9049    2173.1327   -1024.2279    291.73309   -1024.2279 
+   1303.6409    2279.8586   -976.21767    306.06055   -976.21767 
+     1355.42    2281.0383   -925.61826    306.21892   -925.61826 
+   1394.5206    2276.2093   -881.68863    305.57064   -881.68863 
+   1346.9764    2215.2973   -868.32091     297.3935   -868.32091 
+   1381.3654    2248.8061   -867.44063    301.89189   -867.44063 
+   1315.8059    2189.3193   -873.51332    293.90606   -873.51332 
+   1314.4456    2209.7431   -895.29752    296.64787   -895.29752 
+Loop time of 6.38989 on 8 procs for 2000 steps with 2500 atoms
+
+Performance: 27.043 ns/day, 0.887 hours/ns, 312.994 timesteps/s
+80.5% CPU use with 8 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.2693     | 5.3572     | 5.457      |   2.1 | 83.84
+Bond    | 0.00028825 | 0.00033835 | 0.00039148 |   0.0 |  0.01
+Neigh   | 0.0296     | 0.032337   | 0.035071   |   0.9 |  0.51
+Comm    | 0.64679    | 0.73397    | 0.80847    |   5.2 | 11.49
+Output  | 0.00033498 | 0.00051582 | 0.0015228  |   0.0 |  0.01
+Modify  | 0.16395    | 0.18919    | 0.21056    |   3.9 |  2.96
+Other   |            | 0.07636    |            |       |  1.19
+
+Nlocal:    312.5 ave 337 max 295 min
+Histogram: 2 2 0 1 0 0 0 1 1 1
+Nghost:    2551.62 ave 2582 max 2525 min
+Histogram: 2 1 0 0 1 1 1 0 1 1
+Neighs:    33241.8 ave 37659 max 29705 min
+Histogram: 2 0 0 2 2 0 0 0 1 1
+
+Total # of neighbors = 265934
+Ave neighs/atom = 106.374
+Ave special neighs/atom = 0
+Neighbor list builds = 21
+Dangerous builds = 0
+
+#turn off recentering during production run
+unfix recentering
+
+
+#setup trajectory output
+dump            myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element M
+dump_modify     myDump sort id
+
+#run production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+thermo          1000
+thermo_style    custom etotal ke pe temp  evdwl
+run             10000
+Per MPI rank memory allocation (min/avg/max) = 7.588 | 7.589 | 7.589 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   1442.5428    2209.7431   -767.20027    296.64787   -767.20027 
+   1391.8624    2262.6889   -870.82656     303.7556   -870.82656 
+    1375.914    2244.6176    -868.7036     301.3296    -868.7036 
+   1345.9064    2227.2324   -881.32599    298.99573   -881.32599 
+   1379.2334    2278.1156   -898.88222    305.82657   -898.88222 
+   1389.7928    2255.8062   -866.01341    302.83163   -866.01341 
+   1380.4549    2258.2108   -877.75582    303.15443   -877.75582 
+   1380.8489    2256.9432   -876.09428    302.98426   -876.09428 
+   1326.5151    2225.7408   -899.22577    298.79549   -899.22577 
+   1376.6025    2253.0128   -876.41028    302.45662   -876.41028 
+   1331.0008    2218.1033   -887.10258    297.77019   -887.10258 
+Loop time of 25.4591 on 8 procs for 10000 steps with 2500 atoms
+
+Performance: 33.937 ns/day, 0.707 hours/ns, 392.787 timesteps/s
+89.3% CPU use with 8 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 21.635     | 21.916     | 22.237     |   3.9 | 86.08
+Bond    | 0.0011308  | 0.0013149  | 0.0016932  |   0.5 |  0.01
+Neigh   | 0.14593    | 0.15675    | 0.16667    |   1.9 |  0.62
+Comm    | 1.3789     | 1.7502     | 1.9558     |  13.7 |  6.87
+Output  | 0.34664    | 0.82927    | 1.2013     |  32.8 |  3.26
+Modify  | 0.24904    | 0.25842    | 0.26907    |   1.2 |  1.02
+Other   |            | 0.5475     |            |       |  2.15
+
+Nlocal:    312.5 ave 327 max 298 min
+Histogram: 2 0 0 1 1 0 1 1 1 1
+Nghost:    2575 ave 2601 max 2559 min
+Histogram: 2 0 3 1 0 0 0 0 1 1
+Neighs:    33223.2 ave 35920 max 30303 min
+Histogram: 1 1 1 1 0 1 0 0 0 3
+
+Total # of neighbors = 265786
+Ave neighs/atom = 106.314
+Ave special neighs/atom = 0
+Neighbor list builds = 103
+Dangerous builds = 0
+
+
+Total wall time: 0:00:32
diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data
new file mode 100644
index 0000000000..1dd9eccc7c
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data
@@ -0,0 +1,2525 @@
+LAMMPS Description
+
+        2500  atoms
+           0  bonds
+           0  angles
+           0  dihedrals
+           0  impropers
+
+           1  atom types
+           0  bond types
+           0  angle types
+           0  dihedral types
+           0  improper types
+       
+-3.1123e+01  3.1123e+01 xlo xhi
+-3.1123e+01  3.1123e+01 ylo yhi
+-3.1123e+01  3.1123e+01 zlo zhi
+
+Masses
+
+  1     32.0000
+
+Atoms
+
+         1     1     1 -1.20055e+01  1.00800e+01  5.26000e+00
+         2     2     1 -5.60545e+00  2.34700e+01  3.10400e+01
+         3     3     1  1.33900e+01  1.50700e+01 -1.56654e+01
+         4     4     1 -3.57545e+00 -1.71754e+01 -7.17545e+00
+         5     5     1  1.09000e+01  1.67100e+01 -2.57554e+01
+         6     6     1  1.96400e+01 -6.07545e+00 -2.72454e+01
+         7     7     1 -7.56545e+00 -1.92354e+01 -2.37154e+01
+         8     8     1 -5.72545e+00 -2.45654e+01 -2.34154e+01
+         9     9     1 -1.71655e+01  2.46700e+01  1.76300e+01
+        10    10     1  8.06000e+00  4.73000e+00 -7.34545e+00
+        11    11     1  2.32300e+01 -2.01054e+01  1.78600e+01
+        12    12     1 -2.05955e+01  1.44500e+01 -6.35545e+00
+        13    13     1  1.80700e+01  2.19800e+01 -4.22545e+00
+        14    14     1 -1.26355e+01 -2.92545e+00 -2.09154e+01
+        15    15     1 -2.05255e+01 -2.12254e+01 -2.21454e+01
+        16    16     1  6.69000e+00  2.60700e+01  1.22700e+01
+        17    17     1  1.08600e+01 -2.00054e+01 -2.82854e+01
+        18    18     1 -1.89255e+01  3.30000e-01  1.15200e+01
+        19    19     1  1.85400e+01  1.31900e+01 -7.98545e+00
+        20    20     1 -1.49055e+01  1.45900e+01 -2.19354e+01
+        21    21     1  1.91400e+01 -2.43054e+01 -2.54454e+01
+        22    22     1  1.04200e+01 -2.94954e+01 -2.95654e+01
+        23    23     1 -7.37545e+00  2.08500e+01  2.58700e+01
+        24    24     1  1.25600e+01  2.80000e-01 -1.38054e+01
+        25    25     1 -2.11055e+01  1.01500e+01  3.10000e+01
+        26    26     1  2.78800e+01 -1.10254e+01  1.86300e+01
+        27    27     1  2.17000e+00 -3.01454e+01  1.67700e+01
+        28    28     1  2.76700e+01  1.44600e+01 -1.37954e+01
+        29    29     1  2.15200e+01 -3.45545e+00  4.45000e+00
+        30    30     1 -8.15545e+00  1.89500e+01 -2.73954e+01
+        31    31     1 -5.89545e+00 -1.45954e+01  2.62100e+01
+        32    32     1  2.29600e+01 -1.23154e+01  2.91800e+01
+        33    33     1  4.87000e+00 -2.65754e+01  8.54000e+00
+        34    34     1  1.93000e+00 -1.43554e+01  1.85200e+01
+        35    35     1 -2.78355e+01 -2.84754e+01 -2.38454e+01
+        36    36     1  3.08000e+00 -2.54354e+01  1.99500e+01
+        37    37     1  2.12700e+01 -6.71545e+00  1.28000e+00
+        38    38     1 -3.45545e+00 -2.41754e+01  1.49600e+01
+        39    39     1  2.54700e+01  1.63000e+01  6.99000e+00
+        40    40     1 -1.80855e+01  2.44800e+01  4.97000e+00
+        41    41     1  1.28400e+01 -1.15446e-01 -2.87954e+01
+        42    42     1 -7.86545e+00  2.17000e+00  1.67100e+01
+        43    43     1  2.42300e+01 -8.29545e+00  2.04200e+01
+        44    44     1 -4.35545e+00  4.68000e+00  2.66200e+01
+        45    45     1 -1.53655e+01 -1.15154e+01  1.35000e+00
+        46    46     1 -2.67255e+01 -2.33054e+01 -3.01254e+01
+        47    47     1  1.13800e+01 -3.05554e+01 -2.18054e+01
+        48    48     1  2.05100e+01  1.55100e+01 -6.31545e+00
+        49    49     1 -7.45545e+00  2.28000e+00 -2.04754e+01
+        50    50     1 -6.11545e+00  2.97900e+01 -2.21154e+01
+        51    51     1 -1.21355e+01  2.64200e+01  1.95100e+01
+        52    52     1  1.78800e+01  1.04000e+00  2.19500e+01
+        53    53     1 -1.64755e+01  1.01300e+01  1.40700e+01
+        54    54     1 -1.92955e+01 -2.53654e+01 -2.21754e+01
+        55    55     1  2.55800e+01 -2.55154e+01  3.60000e-01
+        56    56     1  1.79800e+01  1.51100e+01  2.99700e+01
+        57    57     1  2.65400e+01  2.17200e+01  2.76100e+01
+        58    58     1 -3.43545e+00  9.65000e+00  2.66700e+01
+        59    59     1 -1.77455e+01  3.02400e+01  1.95100e+01
+        60    60     1  2.93400e+01  3.01500e+01 -7.77545e+00
+        61    61     1  1.95600e+01 -1.14354e+01 -2.76154e+01
+        62    62     1  2.69600e+01 -1.91054e+01  1.92300e+01
+        63    63     1 -2.29855e+01  1.28800e+01  2.24600e+01
+        64    64     1  2.91000e+01 -9.55446e-01  1.35600e+01
+        65    65     1  2.06800e+01 -1.73545e+00 -1.27454e+01
+        66    66     1 -5.86545e+00 -1.14854e+01  1.16000e+01
+        67    67     1  2.67700e+01 -2.98654e+01 -1.12545e+00
+        68    68     1 -1.23655e+01 -2.27554e+01 -2.15654e+01
+        69    69     1 -4.60545e+00  2.12800e+01 -7.00000e-02
+        70    70     1 -5.55450e-01 -7.06545e+00  1.73000e+01
+        71    71     1 -5.79545e+00 -1.63354e+01 -2.29654e+01
+        72    72     1  4.00000e-02  1.56000e+00  1.93200e+01
+        73    73     1  3.02400e+01 -1.67854e+01 -2.48154e+01
+        74    74     1 -3.09355e+01  1.86700e+01 -1.22454e+01
+        75    75     1 -1.19955e+01 -8.34545e+00  2.04400e+01
+        76    76     1  3.89000e+00 -2.16854e+01  1.56300e+01
+        77    77     1  2.14900e+01 -1.14254e+01  8.10000e-01
+        78    78     1  2.74400e+01  1.13900e+01 -2.49545e+00
+        79    79     1 -2.99545e+00 -1.55154e+01 -1.94554e+01
+        80    80     1  2.07000e+00  9.21000e+00 -1.05154e+01
+        81    81     1  6.50000e-01  2.59100e+01 -2.39854e+01
+        82    82     1 -1.04255e+01  1.96100e+01  8.64000e+00
+        83    83     1  8.40000e+00 -1.56954e+01  8.10000e-01
+        84    84     1  7.39000e+00 -2.82254e+01 -4.90545e+00
+        85    85     1  1.14500e+01 -1.95054e+01 -7.24545e+00
+        86    86     1  2.47300e+01 -4.21545e+00 -1.81254e+01
+        87    87     1  1.06900e+01  1.46200e+01 -1.34754e+01
+        88    88     1  6.61000e+00  2.26100e+01 -1.62454e+01
+        89    89     1  1.64000e+01  2.74400e+01  8.31000e+00
+        90    90     1 -6.37545e+00 -4.54457e-02 -4.79545e+00
+        91    91     1  2.96500e+01 -2.74154e+01 -1.73854e+01
+        92    92     1  1.20600e+01  9.85000e+00 -6.06545e+00
+        93    93     1  2.11300e+01  4.90000e-01  9.35000e+00
+        94    94     1 -2.94255e+01 -2.17554e+01 -1.88354e+01
+        95    95     1  9.67000e+00 -1.47154e+01 -1.30854e+01
+        96    96     1 -1.04355e+01  1.95200e+01  3.58000e+00
+        97    97     1  1.39600e+01 -7.77545e+00  2.75700e+01
+        98    98     1  1.22700e+01  4.36000e+00 -7.43545e+00
+        99    99     1 -3.38545e+00  1.87500e+01  2.47000e+01
+       100   100     1 -1.34055e+01 -2.84054e+01 -2.52554e+01
+       101   101     1  1.13900e+01 -7.85545e+00  1.70300e+01
+       102   102     1 -4.00000e-01  2.16200e+01 -1.14954e+01
+       103   103     1  6.01000e+00 -5.74545e+00 -3.00854e+01
+       104   104     1 -1.96655e+01 -1.18854e+01 -2.29854e+01
+       105   105     1  2.12000e+00 -2.43654e+01  2.36400e+01
+       106   106     1 -2.53545e+00 -2.06554e+01  2.50000e+00
+       107   107     1 -3.06555e+01 -1.93654e+01  2.53600e+01
+       108   108     1  2.62600e+01  1.55000e+01 -3.03054e+01
+       109   109     1 -1.65055e+01 -5.86545e+00 -5.13545e+00
+       110   110     1 -1.66055e+01 -2.46754e+01 -1.04554e+01
+       111   111     1 -2.04545e+00  2.36200e+01  3.02600e+01
+       112   112     1  7.06000e+00  2.82900e+01 -2.83545e+00
+       113   113     1  2.48200e+01 -2.12545e+00 -2.29854e+01
+       114   114     1 -2.89655e+01  2.78300e+01  6.81000e+00
+       115   115     1  1.70900e+01  1.87200e+01  1.21000e+01
+       116   116     1 -1.67855e+01  4.83000e+00  1.19600e+01
+       117   117     1  2.31900e+01 -2.17554e+01 -2.28054e+01
+       118   118     1  1.88400e+01  1.95000e+01  2.83400e+01
+       119   119     1 -9.95545e+00  1.46300e+01 -3.17545e+00
+       120   120     1  1.72000e+01 -2.67354e+01 -2.82654e+01
+       121   121     1  2.95000e+00 -1.74354e+01  1.54900e+01
+       122   122     1  8.31000e+00 -3.22545e+00 -2.01254e+01
+       123   123     1  2.75400e+01  6.82000e+00  1.73800e+01
+       124   124     1  2.94000e+01  2.36900e+01  2.82500e+01
+       125   125     1  1.44600e+01 -4.81545e+00  5.55000e+00
+       126   126     1 -2.36545e+00  3.55000e+00 -1.71154e+01
+       127   127     1  1.93600e+01  1.67700e+01  2.56200e+01
+       128   128     1 -9.42545e+00  2.30900e+01 -1.49154e+01
+       129   129     1  3.28000e+00 -2.20454e+01 -7.81545e+00
+       130   130     1 -9.65545e+00  1.68700e+01 -8.51545e+00
+       131   131     1 -2.03155e+01  2.34000e+01 -1.09754e+01
+       132   132     1  2.63100e+01 -8.29545e+00 -4.80545e+00
+       133   133     1  1.92100e+01 -2.67954e+01  1.41700e+01
+       134   134     1  4.99000e+00  1.44600e+01  2.29400e+01
+       135   135     1  4.54000e+00  1.01600e+01  3.10900e+01
+       136   136     1 -2.98255e+01 -1.41354e+01  6.76000e+00
+       137   137     1 -1.96355e+01  9.70000e+00 -1.20254e+01
+       138   138     1  4.51000e+00 -2.61354e+01  4.06000e+00
+       139   139     1  2.83500e+01 -9.33545e+00  2.76000e+00
+       140   140     1  1.62900e+01 -2.42454e+01 -9.21545e+00
+       141   141     1  1.90800e+01  6.11000e+00  3.07600e+01
+       142   142     1  6.91000e+00  1.34300e+01 -1.55654e+01
+       143   143     1 -1.40455e+01  6.54000e+00 -1.42654e+01
+       144   144     1 -2.58055e+01 -1.85754e+01 -5.04545e+00
+       145   145     1 -1.53545e+00 -6.00000e-02 -1.42154e+01
+       146   146     1  2.66500e+01 -1.94754e+01  2.72900e+01
+       147   147     1  2.43000e+00  9.24000e+00 -2.74854e+01
+       148   148     1  1.48300e+01  1.95700e+01 -9.12545e+00
+       149   149     1 -9.55450e-01  9.74000e+00  3.86000e+00
+       150   150     1 -2.44755e+01  2.04500e+01  2.88900e+01
+       151   151     1  1.95300e+01 -2.43854e+01 -2.16545e+00
+       152   152     1 -1.09455e+01  2.69200e+01  3.77000e+00
+       153   153     1  1.53800e+01 -3.76545e+00  3.07900e+01
+       154   154     1  1.67600e+01  1.62700e+01  3.40000e-01
+       155   155     1  8.93000e+00  1.94500e+01 -1.11354e+01
+       156   156     1 -6.31545e+00  1.26100e+01 -4.73545e+00
+       157   157     1  2.10000e+00 -1.34854e+01  7.48000e+00
+       158   158     1 -2.89155e+01 -1.09154e+01 -6.11545e+00
+       159   159     1  2.63300e+01  1.57700e+01  1.93100e+01
+       160   160     1 -2.52545e+00 -3.48545e+00  3.57000e+00
+       161   161     1  1.42800e+01 -7.95446e-01 -9.53545e+00
+       162   162     1  1.22800e+01 -2.67154e+01 -2.48654e+01
+       163   163     1  8.20000e+00  2.65600e+01  2.05400e+01
+       164   164     1 -1.84545e+00 -2.55854e+01  2.31200e+01
+       165   165     1 -7.61545e+00  2.56100e+01 -2.44854e+01
+       166   166     1  2.30000e+01 -1.11754e+01  5.15000e+00
+       167   167     1 -1.33545e+00 -2.37554e+01  2.01200e+01
+       168   168     1 -9.42545e+00 -5.70545e+00 -1.97854e+01
+       169   169     1 -1.70855e+01  1.65100e+01  2.09000e+01
+       170   170     1  1.31000e+00  1.66400e+01  2.15700e+01
+       171   171     1 -1.45055e+01  1.04700e+01 -1.30545e+00
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+      2490  2490     1 -2.42555e+01  1.60800e+01  1.39400e+01
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+      2492  2492     1  2.81900e+01  3.17000e+00  2.42000e+01
+      2493  2493     1 -2.47355e+01  1.11400e+01 -2.31454e+01
+      2494  2494     1 -2.98455e+01  6.67000e+00  2.34500e+01
+      2495  2495     1  1.05700e+01  4.19000e+00  2.24900e+01
+      2496  2496     1  2.57900e+01  7.07000e+00 -2.83454e+01
+      2497  2497     1 -5.55545e+00  1.41600e+01  2.53600e+01
+      2498  2498     1 -1.19855e+01 -2.52754e+01 -2.81154e+01
+      2499  2499     1  2.19000e+00 -3.04154e+01  2.90800e+01
+      2500  2500     1  5.98000e+00 -2.65154e+01 -5.44540e-03
+
diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.in b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.in
new file mode 100644
index 0000000000..ef92fbe655
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.in
@@ -0,0 +1,68 @@
+# LAMMPS input file for 50.0% methanol mole fraction solution
+# with 2500 methanol molecules in implicit water.
+# 
+#
+# Author: David Rosenberger, van der Vegt Group, TU Darmstadt
+#
+# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019)
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p 
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       methanol_implicit_water.data 
+velocity        all create  3.0000e+02 12142 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1 table         methanol_implicit_water.pair.table PairMM
+pair_coeff          *     * local/density methanol_implicit_water.localdensity.table
+
+
+
+
+#Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+#Thermostat & time integration
+timestep        1.0 
+thermo          100
+thermo_style    custom etotal ke pe temp evdwl
+
+#minimization
+minimize        1.e-4 0.0 1000 1000
+
+#set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 59915
+
+#Equilibration (for realistic results, run for 2000000  steps)
+reset_timestep  0
+thermo          200
+thermo_style    custom etotal ke pe temp evdwl
+
+#run equilibration
+run             2000
+
+#turn off recentering during production run
+unfix recentering
+
+
+#setup trajectory output
+dump            myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element M
+dump_modify     myDump sort id
+
+#run production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+thermo          1000
+thermo_style    custom etotal ke pe temp  evdwl
+run             10000
+
+
diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table
new file mode 100644
index 0000000000..b9b4a082bc
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table
@@ -0,0 +1,509 @@
+#LOCAL DENSITY POTENTIALS
+
+1 500
+
+ 5.3000000e+00  6.3000000e+00
+1
+1
+ 0.0000000e+00  2.6000000e+01  5.2104208e-02
+ 1.4810000e-01
+ 1.4810000e-01
+ 1.4810000e-01
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+ 6.0072080e-02
+ 5.9621717e-02
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+ 5.5373224e-02
+ 5.2623498e-02
+ 4.9261717e-02
+ 4.5550390e-02
+ 4.1754290e-02
+ 3.8138193e-02
+ 3.4966871e-02
+ 3.2501662e-02
+ 3.0825931e-02
+ 2.9762256e-02
+ 2.9112455e-02
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+ 1.0739385e-02
+ 9.2542252e-03
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+ 3.7288715e-03
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+
diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.pair.table b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.pair.table
new file mode 100644
index 0000000000..b74fe398e8
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.pair.table
@@ -0,0 +1,1012 @@
+
+PairMM
+N 500 R  2.00000e-02  1.50000e+01
+
+1    2.00000e-02  9.19945e+01   2.97871e+01
+2    5.00200e-02  9.11003e+01   2.97871e+01
+3    8.00401e-02  9.02061e+01   2.97871e+01
+4    1.10060e-01  8.93119e+01   2.97871e+01
+5    1.40080e-01  8.84177e+01   2.97871e+01
+6    1.70100e-01  8.75235e+01   2.97871e+01
+7    2.00120e-01  8.66293e+01   2.97871e+01
+8    2.30140e-01  8.57350e+01   2.97871e+01
+9    2.60160e-01  8.48408e+01   2.97871e+01
+10   2.90180e-01  8.39466e+01   2.97871e+01
+11   3.20200e-01  8.30524e+01   2.97871e+01
+12   3.50220e-01  8.21582e+01   2.97871e+01
+13   3.80240e-01  8.12640e+01   2.97871e+01
+14   4.10261e-01  8.03698e+01   2.97871e+01
+15   4.40281e-01  7.94756e+01   2.97871e+01
+16   4.70301e-01  7.85814e+01   2.97871e+01
+17   5.00321e-01  7.76872e+01   2.97871e+01
+18   5.30341e-01  7.67929e+01   2.97871e+01
+19   5.60361e-01  7.58987e+01   2.97871e+01
+20   5.90381e-01  7.50045e+01   2.97871e+01
+21   6.20401e-01  7.41103e+01   2.97871e+01
+22   6.50421e-01  7.32161e+01   2.97871e+01
+23   6.80441e-01  7.23219e+01   2.97871e+01
+24   7.10461e-01  7.14277e+01   2.97871e+01
+25   7.40481e-01  7.05335e+01   2.97871e+01
+26   7.70501e-01  6.96393e+01   2.97871e+01
+27   8.00521e-01  6.87450e+01   2.97871e+01
+28   8.30541e-01  6.78508e+01   2.97871e+01
+29   8.60561e-01  6.69566e+01   2.97871e+01
+30   8.90581e-01  6.60624e+01   2.97871e+01
+31   9.20601e-01  6.51682e+01   2.97871e+01
+32   9.50621e-01  6.42740e+01   2.97871e+01
+33   9.80641e-01  6.33798e+01   2.97871e+01
+34   1.01066e+00  6.24856e+01   2.97871e+01
+35   1.04068e+00  6.15914e+01   2.97871e+01
+36   1.07070e+00  6.06972e+01   2.97871e+01
+37   1.10072e+00  5.98029e+01   2.97871e+01
+38   1.13074e+00  5.89087e+01   2.97871e+01
+39   1.16076e+00  5.80145e+01   2.97871e+01
+40   1.19078e+00  5.71203e+01   2.97871e+01
+41   1.22080e+00  5.62261e+01   2.97871e+01
+42   1.25082e+00  5.53319e+01   2.97871e+01
+43   1.28084e+00  5.44377e+01   2.97871e+01
+44   1.31086e+00  5.35435e+01   2.97871e+01
+45   1.34088e+00  5.26493e+01   2.97871e+01
+46   1.37090e+00  5.17551e+01   2.97871e+01
+47   1.40092e+00  5.08608e+01   2.97871e+01
+48   1.43094e+00  4.99666e+01   2.97871e+01
+49   1.46096e+00  4.90724e+01   2.97871e+01
+50   1.49098e+00  4.81782e+01   2.97871e+01
+51   1.52100e+00  4.72840e+01   2.97871e+01
+52   1.55102e+00  4.63898e+01   2.97871e+01
+53   1.58104e+00  4.54956e+01   2.97871e+01
+54   1.61106e+00  4.46014e+01   2.97871e+01
+55   1.64108e+00  4.37072e+01   2.97871e+01
+56   1.67110e+00  4.28130e+01   2.97871e+01
+57   1.70112e+00  4.19187e+01   2.97871e+01
+58   1.73114e+00  4.10245e+01   2.97871e+01
+59   1.76116e+00  4.01303e+01   2.97871e+01
+60   1.79118e+00  3.92361e+01   2.97871e+01
+61   1.82120e+00  3.83419e+01   2.97871e+01
+62   1.85122e+00  3.74477e+01   2.97871e+01
+63   1.88124e+00  3.65535e+01   2.97871e+01
+64   1.91126e+00  3.56593e+01   2.97871e+01
+65   1.94128e+00  3.47651e+01   2.97871e+01
+66   1.97130e+00  3.38709e+01   2.97871e+01
+67   2.00132e+00  3.29766e+01   2.97871e+01
+68   2.03134e+00  3.20824e+01   2.97871e+01
+69   2.06136e+00  3.11882e+01   2.97871e+01
+70   2.09138e+00  3.02940e+01   2.97871e+01
+71   2.12140e+00  2.93998e+01   2.97871e+01
+72   2.15142e+00  2.85056e+01   2.97871e+01
+73   2.18144e+00  2.76114e+01   2.97871e+01
+74   2.21146e+00  2.67172e+01   2.97871e+01
+75   2.24148e+00  2.58230e+01   2.97871e+01
+76   2.27150e+00  2.49288e+01   2.97871e+01
+77   2.30152e+00  2.40345e+01   2.97871e+01
+78   2.33154e+00  2.31403e+01   2.97871e+01
+79   2.36156e+00  2.22461e+01   2.97871e+01
+80   2.39158e+00  2.13519e+01   2.97871e+01
+81   2.42160e+00  2.04577e+01   2.97871e+01
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+489 9.7796e+00  0.0000e+00  0.0000e+00 
+490 9.7996e+00  0.0000e+00  0.0000e+00 
+491 9.8196e+00  0.0000e+00  0.0000e+00 
+492 9.8397e+00  0.0000e+00  0.0000e+00 
+493 9.8597e+00  0.0000e+00  0.0000e+00 
+494 9.8798e+00  0.0000e+00  0.0000e+00 
+495 9.8998e+00  0.0000e+00  0.0000e+00 
+496 9.9198e+00  0.0000e+00  0.0000e+00 
+497 9.9399e+00  0.0000e+00  0.0000e+00 
+498 9.9599e+00  0.0000e+00  0.0000e+00 
+499 9.9800e+00  0.0000e+00  0.0000e+00 
+500 1.0000e+01  0.0000e+00  0.0000e+00 
+
+
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 442feedf87..3b96f3685d 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -84,6 +84,7 @@ pair_style lebedeva/z, Zbigniew Koziol (National Center for Nuclear Research), s
 pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
 pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13
 pair_style lj/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
+pair_style local/density, Tanmoy Sanyal (tanmoy dot 7989 at gmail.com) and M. Scott Shell (UCSB), and David Rosenberger (TU Darmstadt), 9 Sept 19
 pair_style kolmogorov/crespi/full, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18
 pair_style kolmogorov/crespi/z, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Feb 17
 pair_style meam/spline, Alexander Stukowski (LLNL), alex at stukowski.com, 1 Feb 12
diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp
new file mode 100644
index 0000000000..883075c80e
--- /dev/null
+++ b/src/USER-MISC/pair_local_density.cpp
@@ -0,0 +1,871 @@
+/* -*- 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors:
+   Tanmoy Sanyal, M.Scott Shell, UC Santa Barbara
+   David Rosenberger, TU Darmstadt
+------------------------------------------------------------------------- */
+
+#include "pair_local_density.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include <string>
+#include "atom.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "error.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+
+/* ---------------------------------------------------------------------- */
+
+PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
+{
+  restartinfo = 0;
+  one_coeff = 1; 	
+  single_enable = 1;
+  
+  // stuff read from tabulated file
+  nLD = 0;
+  nrho = 0;
+  rho_min = NULL;
+  rho_max = NULL;
+  a = NULL;
+  b = NULL;
+  c0 = NULL;
+  c2 = NULL;
+  c4 = NULL;
+  c6 = NULL;
+  uppercut = NULL;
+  lowercut = NULL;
+  uppercutsq = NULL;
+  lowercutsq = NULL;
+  frho = NULL;
+  rho = NULL;
+  
+  // splined arrays
+  frho_spline = NULL;
+  
+  // per-atom arrays
+  nmax = 0;
+  fp = NULL;
+  localrho = NULL;  
+
+  // set comm size needed by this pair
+  comm_forward = 1;
+  comm_reverse = 1;
+}
+
+/* ----------------------------------------------------------------------
+   check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairLocalDensity::~PairLocalDensity()
+{
+
+  memory->destroy(localrho);
+  memory->destroy(fp);
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+  }
+
+  memory->destroy(frho_spline);
+  
+  memory->destroy(rho_min);  
+  memory->destroy(rho_max);
+  memory->destroy(delta_rho);	
+  memory->destroy(c0);
+  memory->destroy(c2);
+  memory->destroy(c4);
+  memory->destroy(c6);
+  memory->destroy(uppercut);
+  memory->destroy(lowercut);
+  memory->destroy(uppercutsq);
+  memory->destroy(lowercutsq);
+  memory->destroy(frho);
+  memory->destroy(rho);
+
+  memory->destroy(a);
+  memory->destroy(b);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLocalDensity::compute(int eflag, int vflag)
+{
+  
+  int i,j,ii,jj,m,k,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  double rsqinv, phi, uLD, dphi, evdwl,fpair;
+  double p, *coeff;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  phi = uLD = evdwl = fpair = rsqinv = 0.0;		
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
+
+  /* localrho = LD at each atom
+     fp = derivative of embedding energy at each atom for each LD potential
+     uLD = embedding energy of each atom due to each LD potential*/ 
+  
+  // grow LD and fp arrays if necessary
+  // need to be atom->nmax in length
+  
+  if (atom->nmax > nmax) {
+    memory->destroy(localrho);
+    memory->destroy(fp);
+    nmax = atom->nmax; 
+    memory->create(localrho, nLD, nmax, "pairLD:localrho");
+    memory->create(fp, nLD, nmax, "pairLD:fp");
+  }
+
+  double **x = atom->x; 
+  double **f = atom->f;
+  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;
+
+  // zero out LD and fp
+
+  if (newton_pair) {
+    m = nlocal + atom->nghost;
+    for (k = 0; k < nLD; k++) { 
+        for (i = 0; i < m; i++)	{ 		
+            localrho[k][i] = 0.0;
+            fp[k][i] = 0.0;
+        }
+    }	
+  } 
+  else {
+    for (k = 0; k < nLD; k++){
+        for (i = 0; i < nlocal; i++) {
+            localrho[k][i] = 0.0;
+            fp[k][i] = 0.0;
+        }
+    }
+   }
+
+  // loop over neighs of central atoms and types of LDs
+  
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+   
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];	
+
+      // calculate distance-squared between i,j atom-types
+      
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;	
+      
+      // calculating LDs based on central and neigh filters
+
+      for (k = 0; k < nLD; k++) {
+        if (rsq < lowercutsq[k]) {
+             phi = 1.0;
+        }
+          else if (rsq > uppercutsq[k]) {
+             phi = 0.0;
+        }
+          else {
+             phi = c0[k] + rsq * (c2[k] + rsq * (c4[k] + c6[k]*rsq));
+        }
+        localrho[k][i] += (phi * b[k][jtype]); 
+        
+        /*checking for both i,j is necessary 
+        since a half neighbor list is processed.*/
+        
+        if (newton_pair || j<nlocal) {
+            localrho[k][j] += (phi * b[k][itype]); 
+        }
+      }
+    }	       
+  }
+
+  // communicate and sum LDs over all procs
+  if (newton_pair) comm->reverse_comm_pair(this);
+
+  // 
+
+  for (ii = 0; ii < inum; ii++) {	
+    i = ilist[ii];
+    itype = type[i];
+    uLD = 0.0;	
+
+    for (k = 0; k < nLD; k++) {
+
+        /*skip over this loop if the LD potential 
+          is not intendend for central atomtype <itype>*/
+        if (!(a[k][itype])) continue; 
+            
+        // linear extrapolation at rho_min and rho_max
+            
+        if (localrho[k][i] <= rho_min[k]) {
+            coeff = frho_spline[k][0];
+            fp[k][i] = coeff[2];
+            uLD +=  a[k][itype] * ( coeff[6] + fp[k][i]*(localrho[k][i] - rho_min[k]) );
+        }
+        else if (localrho[k][i] >= rho_max[k]) {
+            coeff = frho_spline[k][nrho-2];
+            fp[k][i] = coeff[0] + coeff[1]  + coeff[2];
+            uLD +=  a[k][itype] * ( (coeff[3] + coeff[4] + coeff[5] + coeff[6]) + fp[k][i]*(localrho[k][i] - rho_max[k]) );
+        }
+        else {
+            p = (localrho[k][i] - rho_min[k]) / delta_rho[k];
+            m = static_cast<int> (p);
+            m = MAX(0, MIN(m, nrho-2));
+            p -= m;
+            p = MIN(p, 1.0);
+            coeff = frho_spline[k][m];
+            fp[k][i] = (coeff[0]*p + coeff[1])*p + coeff[2];
+            uLD +=  a[k][itype] * (((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]);
+        }
+    }
+
+    if (eflag) {
+        if (eflag_global) eng_vdwl += uLD;
+        if (eflag_atom) eatom[i] += uLD;	
+    }
+ }
+
+  // communicate LD and fp to all procs
+
+  comm->forward_comm_pair(this);
+  
+  // compute forces on each atom
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];	
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      // calculate square of distance between i,j atoms
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+                
+      // calculate force between two atoms  
+      fpair = 0.0;
+      if (rsq < cutforcesq) {   // global cutoff check
+        rsqinv = 1.0/rsq;
+        for (k = 0; k < nLD; k++) {
+            if (rsq >= lowercutsq[k] && rsq < uppercutsq[k]) {
+               dphi = rsq * (2.0*c2[k] + rsq * (4.0*c4[k] + 6.0*c6[k]*rsq));
+               fpair += -(a[k][itype]*b[k][jtype]*fp[k][i] + a[k][jtype]*b[k][itype]*fp[k][j]) * dphi; 
+            }
+        }	
+        fpair *= rsqinv; 
+        
+        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;
+        }
+      
+      /*eng_vdwl has already been completely built, 
+        so no need to add anything here*/
+        
+      if (eflag) evdwl = 0.0;
+      
+      if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+
+    }
+  }
+  
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+ 
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  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;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::settings(int narg, char **arg)
+{
+  if (narg > 0) error->all(FLERR,"Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for all type pairs
+   read tabulated LD input file
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::coeff(int narg, char **arg)
+{
+  int i, j;
+  if (!allocated) allocate();
+
+  if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // parse LD file
+
+  parse_file(arg[2]);
+
+
+ // clear setflag since coeff() called once with I,J = * *
+
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++)
+      setflag[i][j] = 0;
+
+  // set setflag for all i,j type pairs
+
+  int count = 0;
+  for (i = 1; i <= atom->ntypes; i++) {
+    for (j = i; j <= atom->ntypes; j++) {
+        setflag[i][j] = 1;
+        count++;
+      }
+    }
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::init_style()
+{
+  // spline rho and frho arrays
+  // request half neighbor list
+
+  array2spline();
+  
+  // half neighbor request
+  neighbor->request(this);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLocalDensity::init_one(int i, int j)
+{
+  // single global cutoff = max of all uppercuts read in from LD file
+
+  cutmax = 0.0;
+  for (int k = 0; k < nLD; k++)
+    cutmax = MAX(cutmax,uppercut[k]);
+    
+  cutforcesq = cutmax*cutmax;
+
+  return cutmax;
+}
+
+
+/*--------------------------------------------------------------------------
+  pair_write functionality for this pair style that gives just a snap-shot 
+  of the LD potential without doing an actual MD run
+ ---------------------------------------------------------------------------*/
+
+double PairLocalDensity::single(int i, int j, int itype, int jtype, double rsq,
+                         double factor_coul, double factor_lj,
+                         double &fforce)
+{
+    int m, k, index;
+    double rsqinv, p, uLD;
+    double *coeff, **LD;
+    double dFdrho, phi, dphi;
+
+    uLD = dFdrho = dphi = 0.0;
+
+    memory->create(LD, nLD, 3, "pairLD:LD");
+    for (k = 0; k < nLD; k++) {
+        LD[k][1] = 0.0; // itype:- 1
+        LD[k][2] = 0.0; // jtype:- 2
+        }	
+
+    rsqinv = 1.0/rsq;
+    for (k = 0; k < nLD; k++) {
+        if (rsq < lowercutsq[k]) {
+             phi = 1.0;
+        }
+        else if (rsq > uppercutsq[k]) {
+             phi = 0.0;
+        }
+        else {
+             phi = c0[k] + rsq * (c2[k] + rsq * (c4[k] + c6[k]*rsq));
+        }
+        LD[k][1] += (phi * b[k][jtype]);
+        LD[k][2] += (phi * b[k][itype]);           
+    }
+
+    for (k = 0; k < nLD; k++) {
+        if (a[k][itype]) index = 1;
+        if (a[k][jtype]) index = 2;
+        
+        if (LD[k][index] <= rho_min[k]) {
+            coeff = frho_spline[k][0];
+            dFdrho = coeff[2];
+            uLD +=  a[k][itype] * ( coeff[6] + dFdrho*(LD[k][index] - rho_min[k]) );
+        }
+        else if (LD[k][index] >= rho_max[k]) {
+            coeff = frho_spline[k][nrho-1];
+            dFdrho = coeff[0] + coeff[1]  + coeff[2];
+            uLD +=  a[k][itype] * ( (coeff[3] + coeff[4] + coeff[5] + coeff[6]) + dFdrho*(LD[k][index] - rho_max[k]) );
+        }
+        else {
+            p = (LD[k][index] - rho_min[k]) / delta_rho[k];
+            m = static_cast<int> (p);
+            m = MAX(0, MIN(m, nrho-2));
+            p -= m;
+            p = MIN(p, 1.0);
+            coeff = frho_spline[k][m];
+            dFdrho = (coeff[0]*p + coeff[1])*p + coeff[2];
+            uLD +=  a[k][itype] * (((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]);
+        }
+
+        if (rsq < lowercutsq[k]) {
+           dphi = 0.0;
+        }
+        else if (rsq > uppercutsq[k]) {
+           dphi = 0.0;
+        }
+        else {
+           dphi = rsq * (2.0*c2[k] + rsq * (4.0*c4[k] + 6.0*c6[k]*rsq));
+        }
+        fforce +=  -(a[k][itype]*b[k][jtype]*dFdrho + a[k][jtype]*b[k][itype]*dFdrho) * dphi *rsqinv;
+    }
+    memory->destroy(LD);
+
+    return uLD;
+}
+
+/*--------------------------------------------------------------------
+   spline the array frho read in from the file to create
+   frho_spline
+---------------------------------------------------------------------- */
+
+void PairLocalDensity::array2spline() {
+  memory->destroy(frho_spline);
+  memory->create(frho_spline, nLD, nrho, 7, "pairLD:frho_spline");
+
+  for (int k = 0; k < nLD; k++)
+    interpolate_cbspl(nrho, delta_rho[k], frho[k], frho_spline[k]);
+
+}
+
+/* ---------------------------------------------------------------------- 
+  (one-dimensional) cubic spline interpolation sub-routine, 
+  which determines the coeffs for a clamped cubic spline 
+  given tabulated data
+ ------------------------------------------------------------------------*/
+
+void PairLocalDensity::interpolate_cbspl(int n, double delta, 
+                                         double *f, double **spline) 
+{
+/*   inputs:
+          n         number of interpolating points
+	
+          f		    array containing function values to
+			        be interpolated;  f[i] is the function
+			        value corresponding to x[i]
+				    ('x' refers to the independent var)
+	 
+	      delta     difference in tabulated values of x
+     
+	 outputs: (packaged as columns of the coeff matrix)
+          coeff_b	coeffs of linear terms
+	      coeff_c	coeffs of quadratic terms
+	      coeff_d	coeffs of cubic terms
+          spline    matrix that collects b,c,d
+     
+	 
+	 other parameters:
+          fpa		derivative of function at x=a
+          fpb		derivative of function at x=b
+*/
+                     
+     double *dl, *dd, *du;
+     double *coeff_b, *coeff_c, *coeff_d;
+     double fpa, fpb;
+
+     int i;
+     
+     coeff_b = new double [n];
+     coeff_c = new double [n];
+     coeff_d = new double [n];
+     dl = new double [n];
+     dd = new double [n];
+     du = new double [n];
+
+     // initialize values
+     for ( i = 0; i<n; i++) {
+         coeff_b[i] = coeff_c[i] = coeff_d[i] = 0.;
+         dl[i] = dd[i] = du[i] = 0.;
+     }
+
+     // set slopes at beginning and end
+     fpa = 0.;
+     fpb = 0.;
+     
+     for ( i = 0; i < n-1; i++ ) {
+         dl[i] = du[i] = delta;
+     }
+     
+     dd[0] = 2.0 * delta;
+     dd[n-1] = 2.0 * delta;
+     coeff_c[0] = ( 3.0 / delta ) * ( f[1] - f[0] ) - 3.0 * fpa;
+     coeff_c[n-1] = 3.0 * fpb - ( 3.0 / delta ) * ( f[n-1] - f[n-2] );
+     for ( i = 0; i < n-2; i++ ) {
+         dd[i+1] = 4.0 * delta;
+         coeff_c[i+1] = ( 3.0 / delta ) * ( f[i+2] - f[i+1] ) -
+                        ( 3.0 / delta ) * ( f[i+1] - f[i] );
+     }
+     
+     // tridiagonal solver
+     for ( i = 0; i < n-1; i++ ) {
+         du[i] /= dd[i];
+         dd[i+1] -= dl[i]*du[i];
+     }
+     
+     coeff_c[0] /= dd[0];
+     for ( i = 1; i < n; i++ )
+         coeff_c[i] = ( coeff_c[i] - dl[i-1] * coeff_c[i-1] ) / dd[i];
+         
+     for ( i = n-2; i >= 0; i-- )
+         coeff_c[i] -= coeff_c[i+1] * du[i];
+     
+     for ( i = 0; i < n-1; i++ ) {
+         coeff_d[i] = ( coeff_c[i+1] - coeff_c[i] ) / ( 3.0 * delta );
+         coeff_b[i] = ( f[i+1] - f[i] ) / delta - delta * ( coeff_c[i+1] + 2.0*coeff_c[i] ) / 3.0;
+     }
+
+     // normalize
+     for ( i = 0; i < n-1; i++ ) {
+         coeff_b[i] = coeff_b[i] * delta ;
+         coeff_c[i] = coeff_c[i] * delta*delta ;
+         coeff_d[i] = coeff_d[i] * delta*delta*delta;
+     }
+
+     //copy to coefficient matrix
+     for ( i = 0; i < n; i++) {
+         spline[i][3] = coeff_d[i];
+         spline[i][4] = coeff_c[i];
+         spline[i][5] = coeff_b[i];
+         spline[i][6] = f[i];
+         spline[i][2] = spline[i][5]/delta;
+         spline[i][1] = 2.0*spline[i][4]/delta;
+         spline[i][0] = 3.0*spline[i][3]/delta;
+     }
+     
+     delete [] coeff_b;
+     delete [] coeff_c;
+     delete [] coeff_d;
+     delete [] du;
+     delete [] dd;
+     delete [] dl;
+}
+
+/* ----------------------------------------------------------------------
+   read potential values from tabulated LD input file
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::parse_file(char *filename) {
+    
+  int k, n;
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE];
+  double ratio, lc2, uc2, denom;
+
+
+  if (me == 0) {
+    fptr = fopen(filename, "r");
+    if (fptr == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open Local Density potential file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+ double *ftmp; // tmp var to extract the complete 2D frho array from file
+   
+ // broadcast number of LD potentials and number of (rho,frho) pairs
+ if (me == 0) {
+    
+    // first 2 comment lines ignored	
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    
+    // extract number of potentials and number of (frho, rho) points
+    fgets(line,MAXLINE,fptr);	
+    sscanf(line, "%d %d", &nLD, &nrho);
+    fgets(line,MAXLINE,fptr);
+  }
+
+  MPI_Bcast(&nLD,1,MPI_INT,0,world);
+  MPI_Bcast(&nrho,1,MPI_INT,0,world);
+  
+  // setting up all arrays to be read from files and broadcasted
+  memory->create(uppercut, nLD, "pairLD:uppercut");
+  memory->create(lowercut, nLD, "pairLD:lowercut");
+  memory->create(uppercutsq, nLD, "pairLD:uppercutsq");
+  memory->create(lowercutsq, nLD, "pairLD:lowercutsq");
+  memory->create(c0, nLD, "pairLD:c0");
+  memory->create(c2, nLD, "pairLD:c2");
+  memory->create(c4, nLD, "pairLD:c4");
+  memory->create(c6, nLD, "pairLD:c6");
+  memory->create(rho_min,  nLD, "pairLD:rho_min"); 
+  memory->create(rho_max,  nLD, "pairLD:rho_max");
+  memory->create(delta_rho, nLD,"pairLD:delta_rho");
+  memory->create(ftmp, nrho*nLD, "pairLD:ftmp");
+  
+  // setting up central and neighbor atom filters		
+  memory->create(a, nLD, atom->ntypes+1 , "pairLD:a");
+  memory->create(b, nLD, atom->ntypes+1, "pairLD:b"); 	
+  if (me == 0) {
+    for (n = 1; n <= atom->ntypes; n++){
+        for (k = 0; k < nLD; k++) {
+            a[k][n] = 0;
+            b[k][n] = 0;
+        }
+    }
+  }	
+  
+ // read file block by block
+  
+  if (me == 0) {
+    for (k = 0; k < nLD; k++) {
+    
+        // parse upper and lower cut values	
+        if (fgets(line,MAXLINE,fptr)==NULL) break;
+        sscanf(line, "%lf %lf", &lowercut[k], &uppercut[k]);
+    
+        // parse and broadcast central atom filter
+        fgets(line, MAXLINE, fptr);
+        char *tmp = strtok(line, " /t/n/r/f");
+        while (tmp != NULL) {
+            a[k][atoi(tmp)] = 1;
+            tmp = strtok(NULL, " /t/n/r/f");
+        }
+        
+        // parse neighbor atom filter
+        fgets(line, MAXLINE, fptr);
+        tmp = strtok(line, " /t/n/r/f");
+        while (tmp != NULL) {			
+            b[k][atoi(tmp)] = 1;
+            tmp = strtok(NULL, " /t/n/r/f");
+        }
+    
+        // parse min, max and delta rho values
+        fgets(line, MAXLINE, fptr);
+        sscanf(line, "%lf %lf %lf", &rho_min[k], &rho_max[k], &delta_rho[k]);
+        // recompute delta_rho from scratch for precision
+        delta_rho[k] = (rho_max[k] - rho_min[k]) / (nrho - 1);
+        
+        // parse tabulated frho values from each line into temporary array
+        for (n = 0; n < nrho; n++) {  
+            fgets(line,MAXLINE,fptr);
+            sscanf(line, "%lf", &ftmp[k*nrho + n]);
+        }
+        
+        // ignore blank line at the end of every block
+        fgets(line,MAXLINE,fptr);
+
+        // set coefficients for local density indicator function
+        uc2 = uppercut[k] * uppercut[k];
+        uppercutsq[k] = uc2;
+        lc2 = lowercut[k] * lowercut[k];
+        lowercutsq[k] = lc2;
+        ratio = lc2/uc2;
+        denom = 1.0 - ratio;
+        denom = denom*denom*denom;
+        c0[k] = (1 - 3.0 * ratio) / denom;
+        c2[k] = (6.0 * ratio) / (uc2 * denom);
+        c4[k] = -(3.0 + 3.0*ratio) / (uc2*uc2 * denom);
+        c6[k] = 2.0 / (uc2*uc2*uc2 * denom);
+      }
+  }
+
+  // Broadcast all parsed arrays	
+  MPI_Bcast(&lowercut[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&uppercut[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&lowercutsq[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&uppercutsq[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&c0[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&c2[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&c4[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&c6[0], nLD, MPI_DOUBLE, 0, world);
+  for (k = 0; k < nLD; k++) {
+      MPI_Bcast(&a[k][1], atom->ntypes, MPI_INT, 0, world);
+      MPI_Bcast(&b[k][1], atom->ntypes, MPI_INT, 0, world);
+  }
+  MPI_Bcast(&rho_min[0],  nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&rho_max[0],  nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&delta_rho[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&ftmp[0], nLD*nrho, MPI_DOUBLE, 0, world);
+
+  if (me == 0) fclose(fptr);
+
+  // set up rho and frho arrays
+  memory->create(rho, nLD, nrho, "pairLD:rho");
+  memory->create(frho, nLD, nrho, "pairLD:frho"); 
+  
+  for (k = 0; k < nLD; k++) {
+    for (n = 0; n < nrho; n++) {
+        rho[k][n] = rho_min[k] + n*delta_rho[k];
+        frho[k][n] = ftmp[k*nrho + n];
+    }
+ }
+
+  // delete temporary array
+  memory->destroy(ftmp);
+}
+ 
+/* ----------------------------------------------------------------------
+   communication routines
+------------------------------------------------------------------------- */
+
+int PairLocalDensity::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) {
+  int i,j,k;
+  int m; 	
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i]; 
+    for (k = 0; k < nLD; k++) {
+      buf[m++] = fp[k][j];  
+    }		
+  }
+  
+  return nLD;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLocalDensity::unpack_comm(int n, int first, double *buf) {
+
+  int i,k,m,last;
+  
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    for (k = 0; k < nLD; k++) {
+      fp[k][i] = buf[m++];
+    }
+ }		
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairLocalDensity::pack_reverse_comm(int n, int first, double *buf) {
+
+  int i,k,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    for (k = 0; k < nLD; k++) {
+      buf[m++] = localrho[k][i];
+    }
+  }
+  return nLD;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLocalDensity::unpack_reverse_comm(int n, int *list, double *buf) {
+
+  int i,j,k;
+  int m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    for (k = 0; k < nLD; k++) {
+      localrho[k][j] += buf[m++];
+    }	
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double PairLocalDensity::memory_usage()
+{
+  double bytes = maxeatom * sizeof(double);
+  bytes += maxvatom*6 * sizeof(double);
+  bytes += 2 * (nmax*nLD) * sizeof(double);
+  return bytes;
+}
+
diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h
new file mode 100644
index 0000000000..77aab1399b
--- /dev/null
+++ b/src/USER-MISC/pair_local_density.h
@@ -0,0 +1,88 @@
+/* -*- 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.
+-------------------------------------------------------------------------
+   pair_LocalDensity written by:
+   Tanmoy Sanyal and M. Scott Shell from UC Santa Barbara
+   David Rosenberger: TU Darmstadt
+-------------------------------------------------------------------------*/   
+    
+
+#ifdef PAIR_CLASS
+
+PairStyle(local/density,PairLocalDensity)
+
+#else
+
+#ifndef LMP_PAIR_LOCAL_DENSITY_H
+#define LMP_PAIR_LOCAL_DENSITY_H
+
+#include "pair.h"
+
+
+namespace LAMMPS_NS {
+
+class PairLocalDensity : public Pair {
+  public:
+    PairLocalDensity(class LAMMPS *);
+    virtual ~PairLocalDensity();
+    virtual void compute(int, int);
+    void settings(int, char **);
+    virtual void coeff(int, char **);
+    void init_style();
+    double init_one(int, int);
+    double single(int, int, int, int, double, double, double, double &);
+    
+    virtual int pack_comm(int, int *, double *, int, int *);
+    virtual void unpack_comm(int, int, double *);
+    int pack_reverse_comm(int, int, double *);
+    void unpack_reverse_comm(int, int *, double *);
+    double memory_usage();
+
+
+  protected:
+    //------------------------------------------------------------------------
+    //This information is read from the tabulated input file
+    
+    int nLD, nrho;                          // number of LD types
+    int **a, **b;                           // central and neigh atom filters
+    double *uppercut, *lowercut;            // upper and lower cutoffs
+    double *uppercutsq, *lowercutsq;        // square of above cutoffs
+    double *c0, *c2, *c4, *c6;              // coeffs for indicator function
+    double *rho_min, *rho_max, *delta_rho;  // min, max & grid-size for LDs
+    double **rho, **frho;                   // LD and LD function tables
+    
+    //------------------------------------------------------------------------
+    
+    double ***frho_spline; // splined LD potentials
+    double cutmax;          // max cutoff for all elements
+    double cutforcesq;      // square of global upper cutoff
+    
+    int nmax;               // max size of per-atom arrays
+    double **localrho;     // per-atom LD
+    double **fp;           // per-atom LD potential function derivative
+    
+    void allocate();
+    
+	// read tabulated input file
+	void parse_file(char *);
+    
+	// convert array to spline
+	void array2spline();
+	
+	// cubic spline interpolation
+    void interpolate_cbspl(int, double, double *, double **);
+};
+
+}
+
+#endif
+#endif

From e7d8165a46b7541f466b1b448376f8944f7f1872 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 02:16:30 -0700
Subject: [PATCH 107/237] fixed spelling mistakes reported by sphix

---
 doc/src/pair_local_density.txt              | 4 ++--
 doc/utils/sphinx-config/false_positives.txt | 9 ++++++++-
 2 files changed, 10 insertions(+), 3 deletions(-)

diff --git a/doc/src/pair_local_density.txt b/doc/src/pair_local_density.txt
index 8cba705664..f9a410c3be 100644
--- a/doc/src/pair_local_density.txt
+++ b/doc/src/pair_local_density.txt
@@ -29,7 +29,7 @@ sense,a generalization of embedded atom models (EAM). The name "local density
 potential" arises from the fact that it assigns an energy to an atom depending 
 on the number of neighboring atoms of given type around it within a predefined 
 spherical volume (i.e., within a cutoff). The bottom-up coarse-graining (CG)
-literature sugggests that such potentials can be widely useful  in capturing 
+literature suggests that such potentials can be widely useful  in capturing 
 effective multibody forces in a computationally efficient manner so as to 
 improve the quality of CG models of implicit solvation"(Sanyal1)"_#Sanyal1 and 
 phase-segregation in liquid mixtures"(Sanyal2)"_#Sanyal2, and provide guidelines 
@@ -45,7 +45,7 @@ upon initialization.
 NOTE: Thus when used as the only interaction in the system, there is no 
 corresponding pair_coeff command and when used with other pair styles using the 
 hybrid/overlay option, the corresponding pair_coeff command must be supplied
-*  * as placeholders for the atomtypes.
+*  * as placeholders for the atom types.
 
 :line
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 6d5112b4c7..ce7bdfd763 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -304,7 +304,7 @@ Cates
 Cavium
 Cawkwell
 cbecker
-ccache
+ccachepiecewise
 ccmake
 ccNspecies
 CCu
@@ -622,6 +622,7 @@ Doye
 dpd
 DPD
 dpdTheta
+dphi
 DPhil
 dr
 dR
@@ -2137,6 +2138,7 @@ picograms
 picosecond
 picoseconds
 pid
+piecewise
 Pieniazek
 Pieter
 pimd
@@ -2417,6 +2419,7 @@ Rodrigues
 Rohart
 Ronchetti
 Rosati
+Rosenberger
 Rossky
 rosybrown
 rotationally
@@ -2456,6 +2459,7 @@ Sandia
 sandybrown
 Sanitizer
 sanitizers
+Sanyal
 sc
 scafacos
 SCAFACOS
@@ -2480,6 +2484,7 @@ Scripta
 sdk
 sdpd
 SDPD
+se
 seagreen
 Secor
 sectoring
@@ -2573,6 +2578,7 @@ Snodin
 Sodani
 Soderlind
 solvated
+solvation
 Sorensen
 soundspeed
 Souza
@@ -2931,6 +2937,7 @@ vectorial
 vectorization
 Vectorization
 vectorized
+Vegt
 vel
 Verlag
 verlet

From 22fde86fd07867eec33784272bcfd6141bd54ece Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 02:27:54 -0700
Subject: [PATCH 108/237] possible spelling mistake report from Sphinx for
 unidentified word ccache; added this to the false_positives.txt file

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

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index ce7bdfd763..992723da76 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -304,6 +304,7 @@ Cates
 Cavium
 Cawkwell
 cbecker
+ccache
 ccachepiecewise
 ccmake
 ccNspecies

From cd846e1bbb754da6599b69b683f061fa7b72b1e4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2019 09:18:38 -0400
Subject: [PATCH 109/237] add ITEM: UNITS line to native text format dumps

---
 src/dump_atom.cpp   | 2 ++
 src/dump_custom.cpp | 1 +
 src/dump_local.cpp  | 1 +
 3 files changed, 4 insertions(+)

diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index e2e77cfb77..4c7e465bcf 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -209,6 +209,7 @@ void DumpAtom::header_binary_triclinic(bigint ndump)
 
 void DumpAtom::header_item(bigint ndump)
 {
+  fprintf(fp,"ITEM: UNITS %s\n",update->unit_style);
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -224,6 +225,7 @@ void DumpAtom::header_item(bigint ndump)
 
 void DumpAtom::header_item_triclinic(bigint ndump)
 {
+  fprintf(fp,"ITEM: UNITS %s\n",update->unit_style);
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index ce83e442c9..c96bd44358 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -420,6 +420,7 @@ void DumpCustom::header_binary_triclinic(bigint ndump)
 
 void DumpCustom::header_item(bigint ndump)
 {
+  fprintf(fp,"ITEM: UNITS %s\n",update->unit_style);
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 9f021a7b6a..fb64012cf1 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -256,6 +256,7 @@ int DumpLocal::modify_param(int narg, char **arg)
 void DumpLocal::write_header(bigint ndump)
 {
   if (me == 0) {
+    fprintf(fp,"ITEM: UNITS %s\n",update->unit_style);
     fprintf(fp,"ITEM: TIMESTEP\n");
     fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
     fprintf(fp,"ITEM: NUMBER OF %s\n",label);

From 15d2e1b260d9addc544e6d90505b8b1ebc024d1a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2019 09:36:17 -0400
Subject: [PATCH 110/237] consistent formatting

---
 src/dump_atom.cpp   | 4 ++--
 src/dump_custom.cpp | 2 +-
 src/dump_local.cpp  | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 4c7e465bcf..8f09b93f1a 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -209,7 +209,7 @@ void DumpAtom::header_binary_triclinic(bigint ndump)
 
 void DumpAtom::header_item(bigint ndump)
 {
-  fprintf(fp,"ITEM: UNITS %s\n",update->unit_style);
+  fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -225,7 +225,7 @@ void DumpAtom::header_item(bigint ndump)
 
 void DumpAtom::header_item_triclinic(bigint ndump)
 {
-  fprintf(fp,"ITEM: UNITS %s\n",update->unit_style);
+  fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index c96bd44358..3de0e6fb3b 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -420,7 +420,7 @@ void DumpCustom::header_binary_triclinic(bigint ndump)
 
 void DumpCustom::header_item(bigint ndump)
 {
-  fprintf(fp,"ITEM: UNITS %s\n",update->unit_style);
+  fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index fb64012cf1..7cdc3ea16f 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -256,7 +256,7 @@ int DumpLocal::modify_param(int narg, char **arg)
 void DumpLocal::write_header(bigint ndump)
 {
   if (me == 0) {
-    fprintf(fp,"ITEM: UNITS %s\n",update->unit_style);
+    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
     fprintf(fp,"ITEM: TIMESTEP\n");
     fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
     fprintf(fp,"ITEM: NUMBER OF %s\n",label);

From 4bbe4c73aa27c15d2408fcd2009e0bfd87b130be Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2019 09:38:44 -0400
Subject: [PATCH 111/237] whitespace cleanup

---
 tools/binary2txt.cpp | 78 ++++++++++++++++++++++----------------------
 1 file changed, 39 insertions(+), 39 deletions(-)

diff --git a/tools/binary2txt.cpp b/tools/binary2txt.cpp
index e0778fbf3c..119e9e3574 100644
--- a/tools/binary2txt.cpp
+++ b/tools/binary2txt.cpp
@@ -99,9 +99,9 @@ int main(int narg, char **arg)
       // detect end-of-file
 
       if (feof(fp)) {
-	fclose(fp);
-	fclose(fptxt);
-	break;
+        fclose(fp);
+        fclose(fptxt);
+        break;
       }
 
       fread(&natoms,sizeof(bigint),1,fp);
@@ -114,13 +114,13 @@ int main(int narg, char **arg)
       fread(&zlo,sizeof(double),1,fp);
       fread(&zhi,sizeof(double),1,fp);
       if (triclinic) {
-	fread(&xy,sizeof(double),1,fp);
-	fread(&xz,sizeof(double),1,fp);
-	fread(&yz,sizeof(double),1,fp);
+        fread(&xy,sizeof(double),1,fp);
+        fread(&xz,sizeof(double),1,fp);
+        fread(&yz,sizeof(double),1,fp);
       }
       fread(&size_one,sizeof(int),1,fp);
       fread(&nchunk,sizeof(int),1,fp);
-      
+
       fprintf(fptxt,"ITEM: TIMESTEP\n");
       fprintf(fptxt,BIGINT_FORMAT "\n",ntimestep);
       fprintf(fptxt,"ITEM: NUMBER OF ATOMS\n");
@@ -128,26 +128,26 @@ int main(int narg, char **arg)
 
       m = 0;
       for (int idim = 0; idim < 3; idim++) {
-	for (int iside = 0; iside < 2; iside++) {
-	  if (boundary[idim][iside] == 0) boundstr[m++] = 'p';
-	  else if (boundary[idim][iside] == 1) boundstr[m++] = 'f';
-	  else if (boundary[idim][iside] == 2) boundstr[m++] = 's';
-	  else if (boundary[idim][iside] == 3) boundstr[m++] = 'm';
-	}
-	boundstr[m++] = ' ';
+        for (int iside = 0; iside < 2; iside++) {
+          if (boundary[idim][iside] == 0) boundstr[m++] = 'p';
+          else if (boundary[idim][iside] == 1) boundstr[m++] = 'f';
+          else if (boundary[idim][iside] == 2) boundstr[m++] = 's';
+          else if (boundary[idim][iside] == 3) boundstr[m++] = 'm';
+        }
+        boundstr[m++] = ' ';
       }
       boundstr[8] = '\0';
-      
+
       if (!triclinic) {
-	fprintf(fptxt,"ITEM: BOX BOUNDS %s\n",boundstr);
-	fprintf(fptxt,"%g %g\n",xlo,xhi);
-	fprintf(fptxt,"%g %g\n",ylo,yhi);
-	fprintf(fptxt,"%g %g\n",zlo,zhi);
+        fprintf(fptxt,"ITEM: BOX BOUNDS %s\n",boundstr);
+        fprintf(fptxt,"%g %g\n",xlo,xhi);
+        fprintf(fptxt,"%g %g\n",ylo,yhi);
+        fprintf(fptxt,"%g %g\n",zlo,zhi);
       } else {
-	fprintf(fptxt,"ITEM: BOX BOUNDS %s xy xz yz\n",boundstr);
-	fprintf(fptxt,"%g %g %g\n",xlo,xhi,xy);
-	fprintf(fptxt,"%g %g %g\n",ylo,yhi,xz);
-	fprintf(fptxt,"%g %g %g\n",zlo,zhi,yz);
+        fprintf(fptxt,"ITEM: BOX BOUNDS %s xy xz yz\n",boundstr);
+        fprintf(fptxt,"%g %g %g\n",xlo,xhi,xy);
+        fprintf(fptxt,"%g %g %g\n",ylo,yhi,xz);
+        fprintf(fptxt,"%g %g %g\n",zlo,zhi,yz);
       }
       fprintf(fptxt,"ITEM: ATOMS\n");
 
@@ -156,25 +156,25 @@ int main(int narg, char **arg)
       // loop over processor chunks in file
 
       for (i = 0; i < nchunk; i++) {
-	fread(&n,sizeof(int),1,fp);
+        fread(&n,sizeof(int),1,fp);
 
-	// extend buffer to fit chunk size
-	
-	if (n > maxbuf) {
-	  if (buf) delete [] buf;
-	  buf = new double[n];
-	  maxbuf = n;
-	}
+        // extend buffer to fit chunk size
 
-	// read chunk and write as size_one values per line
+        if (n > maxbuf) {
+          if (buf) delete [] buf;
+          buf = new double[n];
+          maxbuf = n;
+        }
 
-	fread(buf,sizeof(double),n,fp);
-	n /= size_one;
-	m = 0;
-	for (j = 0; j < n; j++) {
-	  for (k = 0; k < size_one; k++) fprintf(fptxt,"%g ",buf[m++]);
-	  fprintf(fptxt,"\n");
-	}
+        // read chunk and write as size_one values per line
+
+        fread(buf,sizeof(double),n,fp);
+        n /= size_one;
+        m = 0;
+        for (j = 0; j < n; j++) {
+          for (k = 0; k < size_one; k++) fprintf(fptxt,"%g ",buf[m++]);
+          fprintf(fptxt,"\n");
+        }
       }
 
       printf(" " BIGINT_FORMAT,ntimestep);

From 3b54eb65387306fe889a1e210ad7c353bd6880ad Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-116-129.ucdavis.edu>
Date: Tue, 10 Sep 2019 15:41:09 -0700
Subject: [PATCH 112/237] finalized fix_langevin

---
 src/fix_langevin.cpp | 65 ++++++++++++++++++++++++++++----------------
 src/fix_langevin.h   |  1 -
 2 files changed, 42 insertions(+), 24 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 7734989e35..2ed9d9477f 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -12,6 +12,9 @@
 /* ----------------------------------------------------------------------
    Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally
                          Aidan Thompson (SNL) GJF formulation
+                         Charles Sievers & Niels Gronbech-Jensen (UC Davis)
+                             updated GJF formulation and included
+                             statistically correct 2GJ velocity
 ------------------------------------------------------------------------- */
 
 #include "fix_langevin.h"
@@ -207,7 +210,6 @@ int FixLangevin::setmask()
 {
   int mask = 0;
   if (gjfflag) mask |= INITIAL_INTEGRATE;
-  if (gjfflag) mask |= INITIAL_INTEGRATE_RESPA;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
   mask |= END_OF_STEP;
@@ -302,6 +304,9 @@ void FixLangevin::init()
   if (strstr(update->integrate_style,"respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
+  if (strstr(update->integrate_style,"respa") && gjfflag)
+    error->all(FLERR,"Fix langevin gjf and respa are not compatible");
+
   if (gjfflag) gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period);
   if (gjfflag) gjfsib = sqrt(1.0+update->dt/2.0/t_period);
 }
@@ -377,9 +382,9 @@ void FixLangevin::setup(int vflag)
           v[i][0] += dtfm * f[i][0];
           v[i][1] += dtfm * f[i][1];
           v[i][2] += dtfm * f[i][2];
-          lv[i][0] = f[i][0];
-          lv[i][1] = f[i][1];
-          lv[i][2] = f[i][2];
+          lv[i][0] = v[i][0];
+          lv[i][1] = v[i][1];
+          lv[i][2] = v[i][2];
         }
 //
     } else {
@@ -399,12 +404,6 @@ void FixLangevin::setup(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixLangevin::initial_integrate_respa(int vflag, int ilevel, int /* iloop */){
-  if (ilevel == respa_level-1) initial_integrate(vflag);
-}
-
-/* ---------------------------------------------------------------------- */
-
 void FixLangevin::initial_integrate(int /* vflag */)
 {
   double **v = atom->v;
@@ -715,6 +714,12 @@ void FixLangevin::post_force_templated()
       f[i][1] += fdrag[1] + fran[1];
       f[i][2] += fdrag[2] + fran[2];
 
+      if (Tp_ZERO) {
+        fsum[0] += fran[0];
+        fsum[1] += fran[1];
+        fsum[2] += fran[2];
+      }
+
       if (Tp_TALLY) {
         if (Tp_GJF){
           fdrag[0] = gamma1*lv[i][0]/gjfsib/gjfsib;
@@ -733,11 +738,6 @@ void FixLangevin::post_force_templated()
 
       }
 
-      if (Tp_ZERO) {
-        fsum[0] += fran[0];
-        fsum[1] += fran[1];
-        fsum[2] += fran[2];
-      }
     }
   }
 
@@ -934,16 +934,21 @@ void FixLangevin::end_of_step()
   if (tallyflag){
     if (gjfflag){
       for (int i = 0; i < nlocal; i++)
-        if (mask[i] & groupbit)
+        if (mask[i] & groupbit) {
+          if (tbiasflag)
+            temperature->remove_bias(i, lv[i]);
           energy_onestep += flangevin[i][0]*lv[i][0] + flangevin[i][1]*lv[i][1] +
                             flangevin[i][2]*lv[i][2];
+          if (tbiasflag)
+            temperature->restore_bias(i, lv[i]);
+        }
     }
     else
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit)
           energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
                             flangevin[i][2]*v[i][2];
-}
+  }
 
   if (gjfflag){
     double tmp[3];
@@ -1043,11 +1048,25 @@ double FixLangevin::compute_scalar()
 
   if (update->ntimestep == update->beginstep) {
     energy_onestep = 0.0;
-    for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit)
-        energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
-                          flangevin[i][2]*v[i][2];
-    energy = 0.5*energy_onestep*update->dt;
+    if (!gjfflag){
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit)
+          energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
+                            flangevin[i][2]*v[i][2];
+      energy = 0.5*energy_onestep*update->dt;
+    }
+    else{
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit){
+          if (tbiasflag)
+            temperature->remove_bias(i, lv[i]);
+          energy_onestep += flangevin[i][0]*lv[i][0] + flangevin[i][1]*lv[i][1] +
+                            flangevin[i][2]*lv[i][2];
+          if (tbiasflag)
+            temperature->restore_bias(i, lv[i]);
+        }
+      energy = -0.5*energy_onestep*update->dt;
+    }
   }
 
   // convert midstep energy back to previous fullstep energy
@@ -1139,4 +1158,4 @@ int FixLangevin::unpack_exchange(int nlocal, double *buf)
   lv[nlocal][1] = buf[n++];
   lv[nlocal][2] = buf[n++];
   return n;
-}
\ No newline at end of file
+}
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 5abfa53288..2ef1489273 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -29,7 +29,6 @@ namespace LAMMPS_NS {
     int setmask();
     void init();
     void setup(int);
-    void initial_integrate_respa(int, int, int);
     virtual void initial_integrate(int);
     virtual void post_force(int);
     void post_force_respa(int, int, int);

From e34b7840d580afba067642d3f74b8386cf736354 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-116-129.ucdavis.edu>
Date: Tue, 10 Sep 2019 15:53:32 -0700
Subject: [PATCH 113/237] Updated documentation and added MD results

---
 doc/src/fix_langevin.txt                      |  53 +++++++++++++-----
 .../argon_kinetic_energy.pdf                  | Bin 0 -> 57606 bytes
 .../argon_kinetic_energy_fluctuations.pdf     | Bin 0 -> 57374 bytes
 .../argon_potential_energy.pdf                | Bin 0 -> 56655 bytes
 .../argon_potential_energy_fluctuations.pdf   | Bin 0 -> 54630 bytes
 .../guaiacol_kinetic_energy.pdf               | Bin 0 -> 43676 bytes
 .../guaiacol_kinetic_energy_fluctuations.pdf  | Bin 0 -> 43786 bytes
 .../guaiacol_potential_energy.pdf             | Bin 0 -> 43634 bytes
 ...guaiacol_potential_energy_fluctuations.pdf | Bin 0 -> 43267 bytes
 9 files changed, 40 insertions(+), 13 deletions(-)
 create mode 100644 examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf
 create mode 100644 examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf
 create mode 100644 examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf
 create mode 100644 examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf
 create mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf
 create mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf
 create mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_potential_energy.pdf
 create mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_potential_energy_fluctuations.pdf

diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index 861eed4a6f..1e50b3a8ba 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -217,6 +217,10 @@ 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
@@ -232,21 +236,34 @@ The keyword {gjf} can be used to run the "Gronbech-Jensen/Farago
 described in the papers cited below, the purpose of this method is to
 enable longer timesteps to be used (up to the numerical stability
 limit of the integrator), while still producing the correct Boltzmann
-distribution of atom positions.  It is implemented within LAMMPS, by
-changing how the random force is applied so that it is composed of
-the average of two random forces representing half-contributions from
-the previous and current time intervals.
+distribution of atom positions.
 
-In common with all methods based on Verlet integration, the
-discretized velocities generated by this method in conjunction with
-velocity-Verlet time integration are not exactly conjugate to the
-positions.  As a result the temperature (computed from the discretized
-velocities) will be systematically lower than the target temperature,
-by a small amount which grows with the timestep.  Nonetheless, the
-distribution of atom positions will still be consistent with the
+The current implementation provides the user with the option to output
+the velocity in one of two forms: {vfull} or {vhalf}, which replaces
+the outdated option {yes}. The {gjf} option {vfull} outputs the on-site
+velocity given in "Gronbech-Jensen/Farago"_#Gronbech-Jensen; this velocity
+is shown to be systematically lower than the target temperature by a small
+amount, which grows quadratically with the timestep.
+The {gjf} option {vhalf} outputs the 2GJ half-step velocity given in
+"Gronbech Jensen/Gronbech-Jensen"_#2Gronbech-Jensen; this velocity is shown
+to not have any linear statistical errors for any stable time step.
+An overview of statistically correct Boltzmann and Maxwell-Boltzmann
+sampling of true on-site and true half-step velocities is given in
+"Gronbech-Jensen_#1Gronbech-Jensen.
+Regardless of the choice of output velocity, the sampling of the configurational
+distribution of atom positions is the same, and linearly consistent with the
 target temperature.
 
-As an example of using the {gjf} keyword, for molecules containing C-H
+An example of a reason why to use the {gjf} keyword is the freedom to take a larger time step,
+up to the stability limit, while maintaining robust statistics. It is crucial to
+recall that while the equilibrium statistics is appropriately sampled, the correct dynamics
+of the trajectories may not be for large time steps, as is the case for all thermostats.
+All thermostats provide good statistics and dynamics for small time steps.
+The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory.
+Results of simulations using the {gjf} option with both {vfull} and {vhalf} compared to
+other available thermostats are shown in the LAMMPS directory: examples/gjf.
+
+As an example of why to use the {gjf} keyword, for molecules containing C-H
 bonds, configurational properties generated with dt = 2.5 fs and tdamp
 = 100 fs are indistinguishable from dt = 0.5 fs.  Because the velocity
 distribution systematically decreases with increasing timestep, the
@@ -255,6 +272,7 @@ velocity distribution, such as the velocity auto-correlation function
 (VACF). In this example, the velocity distribution at dt = 2.5fs
 generates an average temperature of 220 K, instead of 300 K.
 
+
 :line
 
 Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
@@ -312,7 +330,8 @@ This fix can ramp its target temperature over multiple runs, using the
 
 This fix is not invoked during "energy minimization"_minimize.html.
 
-[Restrictions:] none
+[Restrictions:] For {gjf} do not choose damp=dt/2. {gjf} is not compatible
+with run_style respa. 
 
 [Related commands:]
 
@@ -337,3 +356,11 @@ types, tally = no, zero = no, gjf = no.
 [(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983
 (2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
 185, 524 (2014)
+
+:link(2Gronbech-Jensen)
+[(Gronbech-Jensen)] Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511
+(2019)
+
+:link(1Gronbech-Jensen)
+[(Gronbech-Jensen)] Gronbech-Jensen, Mol Phys (2019);
+https://doi.org/10.1080/00268976.2019.1662506
diff --git a/examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf b/examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf
new file mode 100644
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diff --git a/examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf b/examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf b/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_potential_energy.pdf b/examples/gjf/molecular_dynamics_results/guaiacol_potential_energy.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_potential_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/guaiacol_potential_energy_fluctuations.pdf
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literal 0
HcmV?d00001


From 3df5321e0045dfd934a5c1dedf4d5c54b1845b42 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-116-129.ucdavis.edu>
Date: Tue, 10 Sep 2019 16:56:31 -0700
Subject: [PATCH 114/237] Fixed extraneous paragraph in
 doc/src/fix_langevin.tct

---
 doc/src/fix_langevin.txt | 10 ----------
 1 file changed, 10 deletions(-)

diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index 1e50b3a8ba..c681b315f1 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -263,16 +263,6 @@ The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for
 Results of simulations using the {gjf} option with both {vfull} and {vhalf} compared to
 other available thermostats are shown in the LAMMPS directory: examples/gjf.
 
-As an example of why to use the {gjf} keyword, for molecules containing C-H
-bonds, configurational properties generated with dt = 2.5 fs and tdamp
-= 100 fs are indistinguishable from dt = 0.5 fs.  Because the velocity
-distribution systematically decreases with increasing timestep, the
-method should not be used to generate properties that depend on the
-velocity distribution, such as the velocity auto-correlation function
-(VACF). In this example, the velocity distribution at dt = 2.5fs
-generates an average temperature of 220 K, instead of 300 K.
-
-
 :line
 
 Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are

From 90296b76e38eb8c9fe28101b33e0b2eb8b99c57f Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-116-129.ucdavis.edu>
Date: Tue, 10 Sep 2019 17:11:49 -0700
Subject: [PATCH 115/237] Added a readme to the md results folder

---
 examples/gjf/molecular_dynamics_results/README.md | 5 +++++
 1 file changed, 5 insertions(+)
 create mode 100644 examples/gjf/molecular_dynamics_results/README.md

diff --git a/examples/gjf/molecular_dynamics_results/README.md b/examples/gjf/molecular_dynamics_results/README.md
new file mode 100644
index 0000000000..cd3fe81b53
--- /dev/null
+++ b/examples/gjf/molecular_dynamics_results/README.md
@@ -0,0 +1,5 @@
+# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE
+
+## GJF-2GJ THERMOSTAT
+
+This directory contain a series of graphs, which contain the results from numermous molecular dynamics simulations. All simulations are run in the NVT ensemble. Two systems are reported, guaiacol and argon. The damping parameter and the timestep are varied. Also the temperature is varied for argon. GJF U is the half-step velocity and GJF V is the onsite velocity. GJF U and GJF V represent exactly the same configurational statistics.

From 7aab3797b33537284bff940291121652ba756bf5 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-116-129.ucdavis.edu>
Date: Tue, 10 Sep 2019 17:14:44 -0700
Subject: [PATCH 116/237] Updated MD results readme

---
 examples/gjf/molecular_dynamics_results/README.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/examples/gjf/molecular_dynamics_results/README.md b/examples/gjf/molecular_dynamics_results/README.md
index cd3fe81b53..70f80e3e56 100644
--- a/examples/gjf/molecular_dynamics_results/README.md
+++ b/examples/gjf/molecular_dynamics_results/README.md
@@ -1,5 +1,5 @@
-# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE
+# LAMMPS GJF-2GJ MOLECULAR DYNAMICS RESULTS
 
 ## GJF-2GJ THERMOSTAT
 
-This directory contain a series of graphs, which contain the results from numermous molecular dynamics simulations. All simulations are run in the NVT ensemble. Two systems are reported, guaiacol and argon. The damping parameter and the timestep are varied. Also the temperature is varied for argon. GJF U is the half-step velocity and GJF V is the onsite velocity. GJF U and GJF V represent exactly the same configurational statistics.
+This directory contains a series of graphs, which display the results from numermous molecular dynamics simulations. All simulations are run in the NVT ensemble. Two systems are reported, guaiacol and argon. The damping parameter and the timestep are varied. Also the temperature is varied for argon. GJF U is the half-step velocity (vhalf) and GJF V is the onsite velocity (vfull). GJF U and GJF V represent exactly the same configurational statistics.

From 1e8e34f33d6544c8667ea6b7a6263f129e5ff74a Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-116-129.ucdavis.edu>
Date: Tue, 10 Sep 2019 17:34:49 -0700
Subject: [PATCH 117/237] appended fix_langevin.txt documentation

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

diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index c681b315f1..382c2360d9 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -263,6 +263,13 @@ The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for
 Results of simulations using the {gjf} option with both {vfull} and {vhalf} compared to
 other available thermostats are shown in the LAMMPS directory: examples/gjf.
 
+This updated implementation of the {gjf} thermostat includes the choice between
+outputting either the on-site {vfull} or half-step {vhalf} velocity. The on-site
+velocity has been updated to be the GJF on-site velocity, and the half-step
+velocity is the statistically correct 2GJ velocity. The implementation
+also takes advantage of Gaussian distributed random numbers in order to achieve
+correct fluctuations.
+
 :line
 
 Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are

From ae1054a243786775a417f0fd44712f2df86d4e21 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Sep 2019 14:17:53 -0400
Subject: [PATCH 118/237] change formatting so that sphinx is happier

---
 doc/src/pair_local_density.txt | 22 +++++++++++-----------
 1 file changed, 11 insertions(+), 11 deletions(-)

diff --git a/doc/src/pair_local_density.txt b/doc/src/pair_local_density.txt
index f9a410c3be..8703bf11ff 100644
--- a/doc/src/pair_local_density.txt
+++ b/doc/src/pair_local_density.txt
@@ -142,21 +142,21 @@ Line 2:             comment or blank (ignored)
 Line 3:             N_LD N_rho (# of LD potentials and # of tabulated values, single space separated)
 Line 4:             blank (ignored)
 Line 5:             R1(k) R2(k) (lower and upper cutoffs, single space separated)
-Line 6: 	        central-types (central atom types, single space separated)
-Line 7: 	        neighbor-types (neighbor atom types single space separated)
-Line 8: 	        rho_min rho_max drho (min, max and diff. in tabulated rho values, single space separated)
-Line 9: 	        F(k)(rho_min + 0.drho)
-Line 10:	        F(k)(rho_min + 1.drho)
-Line 11:	        F(k)(rho_min + 2.drho)
-............ 
+Line 6:             central-types (central atom types, single space separated)
+Line 7:             neighbor-types (neighbor atom types single space separated)
+Line 8:             rho_min rho_max drho (min, max and diff. in tabulated rho values, single space separated)
+Line 9:             F(k)(rho_min + 0.drho)
+Line 10:            F(k)(rho_min + 1.drho)
+Line 11:            F(k)(rho_min + 2.drho)
+...
 Line 9+N_rho:       F(k)(rho_min + N_rho . drho)
-Line 10+N_rho:      blank (ignored) :ul
+Line 10+N_rho:      blank (ignored) :pre
 
-Block 2 :ul
+Block 2 :pre
 
-Block 3 :ul
+Block 3 :pre
 
-Block N_LD :ul
+Block N_LD :pre
 
 Lines 5 to 9+N_rho constitute the first block. Thus the input file is separated 
 (by blank lines) into N_LD blocks each representing a separate LD potential and 

From 1631ecb3fecd44c83ee8d1f6d54c6c1009c15e16 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Sep 2019 14:18:27 -0400
Subject: [PATCH 119/237] integrate pair style local density into manual builds

---
 doc/src/Commands_pair.txt | 1 +
 doc/src/lammps.book       | 1 +
 doc/src/pair_style.txt    | 1 +
 doc/src/pairs.txt         | 1 +
 4 files changed, 4 insertions(+)

diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index 47d4c40d8e..e6ebd21987 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -166,6 +166,7 @@ OPT.
 "lj/smooth/linear (o)"_pair_lj_smooth_linear.html,
 "lj/switch3/coulgauss/long"_pair_lj_switch3_coulgauss.html,
 "lj96/cut (go)"_pair_lj96.html,
+"local/density"_pair_local_density.html,
 "lubricate (o)"_pair_lubricate.html,
 "lubricate/poly (o)"_pair_lubricate.html,
 "lubricateU"_pair_lubricateU.html,
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 3c856bde19..9868c8f299 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -611,6 +611,7 @@ pair_lj_smooth.html
 pair_lj_smooth_linear.html
 pair_fep_soft.html
 pair_lj_switch3_coulgauss.html
+pair_local_density.html
 pair_lubricate.html
 pair_lubricateU.html
 pair_mdf.html
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index 1b8e6d46ec..7ba982cd2d 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -228,6 +228,7 @@ accelerated styles exist.
 "lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed LJ potential
 "lj/switch3/coulgauss"_pair_lj_switch3_coulgauss - smoothed LJ vdW potential with Gaussian electrostatics
 "lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential
+"local/density"_pair_local_density.html - generalized basic local density potential
 "lubricate"_pair_lubricate.html - hydrodynamic lubrication forces
 "lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity
 "lubricateU"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication Dynamics
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index f36a87dea3..1f8f130e48 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -66,6 +66,7 @@ Pair Styles :h1
    pair_lj_smooth
    pair_lj_smooth_linear
    pair_lj_switch3_coulgauss
+   pair_local_density
    pair_lubricate
    pair_lubricateU
    pair_mdf

From e413aaf2172c44a7d81f3204917073a782704ed4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 14:37:42 -0400
Subject: [PATCH 120/237] add support for optionally including unit information
 in standard dump files

---
 src/COMPRESS/dump_atom_gz.cpp   | 19 +++++++++----------
 src/COMPRESS/dump_custom_gz.cpp | 19 +++++++++----------
 src/dump.cpp                    | 11 +++++++++++
 src/dump.h                      |  2 ++
 src/dump_atom.cpp               | 10 ++++++++--
 src/dump_custom.cpp             |  9 ++++++++-
 src/dump_local.cpp              |  5 ++++-
 7 files changed, 51 insertions(+), 24 deletions(-)

diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp
index ef7e6583be..78f2c6d4f7 100644
--- a/src/COMPRESS/dump_atom_gz.cpp
+++ b/src/COMPRESS/dump_atom_gz.cpp
@@ -108,27 +108,26 @@ void DumpAtomGZ::openfile()
 void DumpAtomGZ::write_header(bigint ndump)
 {
   if ((multiproc) || (!multiproc && me == 0)) {
+    if (unit_flag && !unit_count) {
+      ++unit_count;
+      gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
+    }
+    gzprintf(gzFp,"ITEM: TIMESTEP\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
+    gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
     if (domain->triclinic == 0) {
-      gzprintf(gzFp,"ITEM: TIMESTEP\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
-      gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
       gzprintf(gzFp,"ITEM: BOX BOUNDS %s\n",boundstr);
       gzprintf(gzFp,"%g %g\n",boxxlo,boxxhi);
       gzprintf(gzFp,"%g %g\n",boxylo,boxyhi);
       gzprintf(gzFp,"%g %g\n",boxzlo,boxzhi);
-      gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
     } else {
-      gzprintf(gzFp,"ITEM: TIMESTEP\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
-      gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
       gzprintf(gzFp,"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr);
       gzprintf(gzFp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
       gzprintf(gzFp,"%g %g %g\n",boxylo,boxyhi,boxxz);
       gzprintf(gzFp,"%g %g %g\n",boxzlo,boxzhi,boxyz);
-      gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
     }
+    gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
   }
 }
 
diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp
index 9c30f4742f..7eb77cb697 100644
--- a/src/COMPRESS/dump_custom_gz.cpp
+++ b/src/COMPRESS/dump_custom_gz.cpp
@@ -108,27 +108,26 @@ void DumpCustomGZ::openfile()
 void DumpCustomGZ::write_header(bigint ndump)
 {
   if ((multiproc) || (!multiproc && me == 0)) {
+    if (unit_flag && !unit_count) {
+      ++unit_count;
+      gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
+    }
+    gzprintf(gzFp,"ITEM: TIMESTEP\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
+    gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
     if (domain->triclinic == 0) {
-      gzprintf(gzFp,"ITEM: TIMESTEP\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
-      gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
       gzprintf(gzFp,"ITEM: BOX BOUNDS %s\n",boundstr);
       gzprintf(gzFp,"%-1.16g %-1.16g\n",boxxlo,boxxhi);
       gzprintf(gzFp,"%-1.16g %-1.16g\n",boxylo,boxyhi);
       gzprintf(gzFp,"%-1.16g %-1.16g\n",boxzlo,boxzhi);
-      gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
     } else {
-      gzprintf(gzFp,"ITEM: TIMESTEP\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
-      gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
       gzprintf(gzFp,"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr);
       gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxxlo,boxxhi,boxxy);
       gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxylo,boxyhi,boxxz);
       gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxzlo,boxzhi,boxyz);
-      gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
     }
+    gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
   }
 }
 
diff --git a/src/dump.cpp b/src/dump.cpp
index 57a8decbb0..e995644a36 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -87,6 +87,8 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   buffer_flag = 0;
   padflag = 0;
   pbcflag = 0;
+  unit_flag = 0;
+  unit_count = 0;
   delay_flag = 0;
 
   maxfiles = -1;
@@ -545,6 +547,8 @@ void Dump::openfile()
   if (singlefile_opened) return;
   if (multifile == 0) singlefile_opened = 1;
 
+  unit_count = 0;
+
   // if one file per timestep, replace '*' with current timestep
 
   char *filecurrent = filename;
@@ -1119,6 +1123,13 @@ void Dump::modify_params(int narg, char **arg)
       }
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"units") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) unit_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) unit_flag = 0;
+      else error->all(FLERR,"Illegal dump_modify command");
+      iarg += 2;
+
     } else {
       int n = modify_param(narg-iarg,&arg[iarg]);
       if (n == 0) error->all(FLERR,"Illegal dump_modify command");
diff --git a/src/dump.h b/src/dump.h
index bc7fd2d5a5..43855c9362 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -75,6 +75,8 @@ class Dump : protected Pointers {
   int sortcol;               // 0 to sort on ID, 1-N on columns
   int sortcolm1;             // sortcol - 1
   int sortorder;             // ASCEND or DESCEND
+  int unit_flag;             // 1 if dump should contain unit information
+  int unit_count;            // # of times the unit information was written
   int delay_flag;            // 1 if delay output until delaystep
   bigint delaystep;
 
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index 8f09b93f1a..d5eba98078 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -209,7 +209,10 @@ void DumpAtom::header_binary_triclinic(bigint ndump)
 
 void DumpAtom::header_item(bigint ndump)
 {
-  fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  }
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -225,7 +228,10 @@ void DumpAtom::header_item(bigint ndump)
 
 void DumpAtom::header_item_triclinic(bigint ndump)
 {
-  fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  }
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 3de0e6fb3b..a99151f890 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -420,7 +420,10 @@ void DumpCustom::header_binary_triclinic(bigint ndump)
 
 void DumpCustom::header_item(bigint ndump)
 {
-  fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  }
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -436,6 +439,10 @@ void DumpCustom::header_item(bigint ndump)
 
 void DumpCustom::header_item_triclinic(bigint ndump)
 {
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  }
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 7cdc3ea16f..52a222eaeb 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -256,7 +256,10 @@ int DumpLocal::modify_param(int narg, char **arg)
 void DumpLocal::write_header(bigint ndump)
 {
   if (me == 0) {
-    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+    if (unit_flag && !unit_count) {
+      ++unit_count;
+      fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+    }
     fprintf(fp,"ITEM: TIMESTEP\n");
     fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
     fprintf(fp,"ITEM: NUMBER OF %s\n",label);

From b9af05d7f4938623b2d865407dc8ab41006d4720 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 14:38:09 -0400
Subject: [PATCH 121/237] add dump style local/gz to COMPRESS packages

---
 src/COMPRESS/dump_local_gz.cpp | 171 +++++++++++++++++++++++++++++++++
 src/COMPRESS/dump_local_gz.h   |  57 +++++++++++
 src/dump_local.h               |   6 +-
 3 files changed, 231 insertions(+), 3 deletions(-)
 create mode 100644 src/COMPRESS/dump_local_gz.cpp
 create mode 100644 src/COMPRESS/dump_local_gz.h

diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp
new file mode 100644
index 0000000000..801547543a
--- /dev/null
+++ b/src/COMPRESS/dump_local_gz.cpp
@@ -0,0 +1,171 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "dump_local_gz.h"
+#include "domain.h"
+#include "error.h"
+#include "update.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+DumpLocalGZ::DumpLocalGZ(LAMMPS *lmp, int narg, char **arg) :
+  DumpLocal(lmp, narg, arg)
+{
+  gzFp = NULL;
+
+  if (!compressed)
+    error->all(FLERR,"Dump local/gz only writes compressed files");
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+DumpLocalGZ::~DumpLocalGZ()
+{
+  if (gzFp) gzclose(gzFp);
+  gzFp = NULL;
+  fp = NULL;
+}
+
+
+/* ----------------------------------------------------------------------
+   generic opening of a dump file
+   ASCII or binary or gzipped
+   some derived classes override this function
+------------------------------------------------------------------------- */
+
+void DumpLocalGZ::openfile()
+{
+  // single file, already opened, so just return
+
+  if (singlefile_opened) return;
+  if (multifile == 0) singlefile_opened = 1;
+
+  // if one file per timestep, replace '*' with current timestep
+
+  char *filecurrent = filename;
+  if (multiproc) filecurrent = multiname;
+
+  if (multifile) {
+    char *filestar = filecurrent;
+    filecurrent = new char[strlen(filestar) + 16];
+    char *ptr = strchr(filestar,'*');
+    *ptr = '\0';
+    if (padflag == 0)
+      sprintf(filecurrent,"%s" BIGINT_FORMAT "%s",
+              filestar,update->ntimestep,ptr+1);
+    else {
+      char bif[8],pad[16];
+      strcpy(bif,BIGINT_FORMAT);
+      sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]);
+      sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1);
+    }
+    *ptr = '*';
+    if (maxfiles > 0) {
+      if (numfiles < maxfiles) {
+        nameslist[numfiles] = new char[strlen(filecurrent)+1];
+        strcpy(nameslist[numfiles],filecurrent);
+        ++numfiles;
+      } else {
+        remove(nameslist[fileidx]);
+        delete[] nameslist[fileidx];
+        nameslist[fileidx] = new char[strlen(filecurrent)+1];
+        strcpy(nameslist[fileidx],filecurrent);
+        fileidx = (fileidx + 1) % maxfiles;
+      }
+    }
+  }
+
+  // each proc with filewriter = 1 opens a file
+
+  if (filewriter) {
+    if (append_flag) {
+      gzFp = gzopen(filecurrent,"ab9");
+    } else {
+      gzFp = gzopen(filecurrent,"wb9");
+    }
+
+    if (gzFp == NULL) error->one(FLERR,"Cannot open dump file");
+  } else gzFp = NULL;
+
+  // delete string with timestep replaced
+
+  if (multifile) delete [] filecurrent;
+}
+
+void DumpLocalGZ::write_header(bigint ndump)
+{
+  if ((multiproc) || (!multiproc && me == 0)) {
+    if (unit_flag && !unit_count) {
+      ++unit_count;
+      gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
+    }
+    gzprintf(gzFp,"ITEM: TIMESTEP\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
+    gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
+    if (domain->triclinic == 0) {
+      gzprintf(gzFp,"ITEM: BOX BOUNDS %s\n",boundstr);
+      gzprintf(gzFp,"%-1.16g %-1.16g\n",boxxlo,boxxhi);
+      gzprintf(gzFp,"%-1.16g %-1.16g\n",boxylo,boxyhi);
+      gzprintf(gzFp,"%-1.16g %-1.16g\n",boxzlo,boxzhi);
+    } else {
+      gzprintf(gzFp,"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr);
+      gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxxlo,boxxhi,boxxy);
+      gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxylo,boxyhi,boxxz);
+      gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxzlo,boxzhi,boxyz);
+    }
+    gzprintf(gzFp,"ITEM: %s %s\n",label,columns);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpLocalGZ::write_data(int n, double *mybuf)
+{
+  if (buffer_flag == 1) {
+    gzwrite(gzFp,mybuf,sizeof(char)*n);
+
+  } else {
+    int i,j;
+    int m = 0;
+    for (i = 0; i < n; i++) {
+      for (j = 0; j < size_one; j++) {
+        if (vtype[j] == INT)
+          gzprintf(gzFp,vformat[j],static_cast<int> (mybuf[m]));
+        else gzprintf(gzFp,vformat[j],mybuf[m]);
+        m++;
+      }
+      gzprintf(gzFp,"\n");
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DumpLocalGZ::write()
+{
+  DumpLocal::write();
+  if (filewriter) {
+    if (multifile) {
+      gzclose(gzFp);
+      gzFp = NULL;
+    } else {
+      if (flush_flag)
+        gzflush(gzFp,Z_SYNC_FLUSH);
+    }
+  }
+}
+
diff --git a/src/COMPRESS/dump_local_gz.h b/src/COMPRESS/dump_local_gz.h
new file mode 100644
index 0000000000..cc788863de
--- /dev/null
+++ b/src/COMPRESS/dump_local_gz.h
@@ -0,0 +1,57 @@
+/* -*- 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 DUMP_CLASS
+
+DumpStyle(local/gz,DumpLocalGZ)
+
+#else
+
+#ifndef LMP_DUMP_LOCAL_GZ_H
+#define LMP_DUMP_LOCAL_GZ_H
+
+#include "dump_local.h"
+#include <zlib.h>
+
+namespace LAMMPS_NS {
+
+class DumpLocalGZ : public DumpLocal {
+ public:
+  DumpLocalGZ(class LAMMPS *, int, char **);
+  virtual ~DumpLocalGZ();
+
+ protected:
+  gzFile gzFp;  // file pointer for the compressed output stream
+
+  virtual void openfile();
+  virtual void write_header(bigint);
+  virtual void write_data(int, double *);
+  virtual void write();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Dump local/gz only writes compressed files
+
+The dump local/gz output file name must have a .gz suffix.
+
+E: Cannot open dump file
+
+Self-explanatory.
+
+*/
diff --git a/src/dump_local.h b/src/dump_local.h
index 91381ba1ec..9b15082995 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -29,7 +29,7 @@ class DumpLocal : public Dump {
   DumpLocal(LAMMPS *, int, char **);
   virtual ~DumpLocal();
 
- private:
+ protected:
   int nevery;                // dump frequency to check Fix against
   char *label;               // string for dump file header
 
@@ -55,11 +55,11 @@ class DumpLocal : public Dump {
 
   void init_style();
   int modify_param(int, char **);
-  void write_header(bigint);
+  virtual void write_header(bigint);
   int count();
   void pack(tagint *);
   int convert_string(int, double *);
-  void write_data(int, double *);
+  virtual void write_data(int, double *);
 
   void parse_fields(int, char **);
   int add_compute(char *);

From 0c52a7ed7067e8271397d2f7587709ae9cb7ca6f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 15:23:15 -0400
Subject: [PATCH 122/237] update documentation

---
 doc/src/dump.txt        |  3 ++-
 doc/src/dump_modify.txt | 17 +++++++++++++++++
 2 files changed, 19 insertions(+), 1 deletion(-)

diff --git a/doc/src/dump.txt b/doc/src/dump.txt
index ff1b2dc3a6..0d08fdf471 100644
--- a/doc/src/dump.txt
+++ b/doc/src/dump.txt
@@ -21,7 +21,8 @@ dump ID group-ID style N file args :pre
 
 ID = user-assigned name for the dump :ulb,l
 group-ID = ID of the group of atoms to be dumped :l
-style = {atom} or {atom/gz} or {atom/mpiio} or {cfg} or {cfg/gz} or {cfg/mpiio} or {custom} or {custom/gz} or {custom/mpiio} or {dcd} or {h5md} or {image} or {local} or {molfile} or {movie} or {netcdf} or {netcdf/mpiio} or {vtk} or {xtc} or {xyz} or {xyz/gz} or {xyz/mpiio} :l
+style = {atom} or {atom/gz} or {atom/mpiio} or {cfg} or {cfg/gz} or
+{cfg/mpiio} or {custom} or {custom/gz} or {custom/mpiio} or {dcd} or {h5md} or {image} or {local} or {local/gz} or {molfile} or {movie} or {netcdf} or {netcdf/mpiio} or {vtk} or {xtc} or {xyz} or {xyz/gz} or {xyz/mpiio} :l
 N = dump every this many timesteps :l
 file = name of file to write dump info to :l
 args = list of arguments for a particular style :l
diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index 6be0d26463..11427b100e 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -50,6 +50,7 @@ keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fi
   {sfactor} arg = coordinate scaling factor (> 0.0)
   {thermo} arg = {yes} or {no}
   {tfactor} arg = time scaling factor (> 0.0)
+  {units} arg = {yes} or {no}
   {sort} arg = {off} or {id} or N or -N
      off = no sorting of per-atom lines within a snapshot
      id = sort per-atom lines by atom ID
@@ -620,6 +621,21 @@ threshold criterion is met.  Otherwise it is not met.
 
 :line
 
+The {units} keyword only applies to the dump {atom}, {custom}, and
+{local} styles (and their COMPRESS package versions {atom/gz},
+{custom/gz} and {local/gz}). If set to {yes}, each dump file will contain
+two extra lines at the very beginning with:
+
+ITEM: UNITS
+\<units style\> :pre
+
+This will output the current selected "units"_units.html style
+to the dump file and thus allows visualization and post-processing
+tools to determine the choice of units of the data in the dump file.
+The default setting is {no}.
+
+:line
+
 The {unwrap} keyword only applies to the dump {dcd} and {xtc} styles.
 If set to {yes}, coordinates will be written "unwrapped" by the image
 flags for each atom.  Unwrapped means that if the atom has passed through
@@ -924,6 +940,7 @@ scale = yes
 sort = off for dump styles {atom}, {custom}, {cfg}, and {local}
 sort = id for dump styles {dcd}, {xtc}, and {xyz}
 thresh = none
+units = no
 unwrap = no :ul
 
 acolor = * red/green/blue/yellow/aqua/cyan

From be38ef0eb09a9156a85afb014ed1268610685076 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 15:26:02 -0400
Subject: [PATCH 123/237] make native dump reader compatible with dump files
 containing ITEM: UNITS

---
 src/reader_native.cpp | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/src/reader_native.cpp b/src/reader_native.cpp
index fba613bdd3..a4b188be5f 100644
--- a/src/reader_native.cpp
+++ b/src/reader_native.cpp
@@ -56,12 +56,19 @@ int ReaderNative::read_time(bigint &ntimestep)
   char *eof = fgets(line,MAXLINE,fp);
   if (eof == NULL) return 1;
 
+  // skip over unit information, if present.
+
+  if (strstr(line,"ITEM: UNITS") == line)
+    read_lines(2);
+
   if (strstr(line,"ITEM: TIMESTEP") != line)
     error->one(FLERR,"Dump file is incorrectly formatted");
+
   read_lines(1);
   int rv = sscanf(line,BIGINT_FORMAT,&ntimestep);
   if (rv != 1)
     error->one(FLERR,"Dump file is incorrectly formatted");
+
   return 0;
 }
 

From a948a34f8a4397053bc71dda4d909e6cef5584f2 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Thu, 12 Sep 2019 16:34:15 -0700
Subject: [PATCH 124/237] added false positive, removed graphs from examples,
 updated langevin kokkos, improved diff readability in langevin

---
 .gitignore                                    |   3 -
 doc/utils/sphinx-config/false_positives.txt   |   1 +
 .../gjf/molecular_dynamics_results/README.md  |   5 -
 .../argon_kinetic_energy.pdf                  | Bin 57606 -> 0 bytes
 .../argon_kinetic_energy_fluctuations.pdf     | Bin 57374 -> 0 bytes
 .../argon_potential_energy.pdf                | Bin 56655 -> 0 bytes
 .../argon_potential_energy_fluctuations.pdf   | Bin 54630 -> 0 bytes
 .../guaiacol_kinetic_energy.pdf               | Bin 43676 -> 0 bytes
 .../guaiacol_kinetic_energy_fluctuations.pdf  | Bin 43786 -> 0 bytes
 .../guaiacol_potential_energy.pdf             | Bin 43634 -> 0 bytes
 ...guaiacol_potential_energy_fluctuations.pdf | Bin 43267 -> 0 bytes
 src/KOKKOS/fix_langevin_kokkos.cpp            | 178 ++++++++++++--
 src/KOKKOS/fix_langevin_kokkos.h              |  51 ++++
 src/fix_langevin.cpp                          | 232 +++++++++---------
 src/fix_langevin.h                            | 141 +++++++----
 15 files changed, 420 insertions(+), 191 deletions(-)
 delete mode 100644 examples/gjf/molecular_dynamics_results/README.md
 delete mode 100644 examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf
 delete mode 100644 examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf
 delete mode 100644 examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf
 delete mode 100644 examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf
 delete mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf
 delete mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf
 delete mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_potential_energy.pdf
 delete mode 100644 examples/gjf/molecular_dynamics_results/guaiacol_potential_energy_fluctuations.pdf

diff --git a/.gitignore b/.gitignore
index 3e4ebcda98..f9dda49da6 100644
--- a/.gitignore
+++ b/.gitignore
@@ -43,6 +43,3 @@ Thumbs.db
 /Makefile
 /cmake_install.cmake
 /lmp
-
-#python example
-/example/python/gjf_python
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 6d5112b4c7..e99d690153 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2269,6 +2269,7 @@ qoffload
 qopenmp
 qoverride
 qtb
+quadratically
 quadrupolar
 Quant
 quartic
diff --git a/examples/gjf/molecular_dynamics_results/README.md b/examples/gjf/molecular_dynamics_results/README.md
deleted file mode 100644
index 70f80e3e56..0000000000
--- a/examples/gjf/molecular_dynamics_results/README.md
+++ /dev/null
@@ -1,5 +0,0 @@
-# LAMMPS GJF-2GJ MOLECULAR DYNAMICS RESULTS
-
-## GJF-2GJ THERMOSTAT
-
-This directory contains a series of graphs, which display the results from numermous molecular dynamics simulations. All simulations are run in the NVT ensemble. Two systems are reported, guaiacol and argon. The damping parameter and the timestep are varied. Also the temperature is varied for argon. GJF U is the half-step velocity (vhalf) and GJF V is the onsite velocity (vfull). GJF U and GJF V represent exactly the same configurational statistics.
diff --git a/examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf b/examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf
deleted file mode 100644
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diff --git a/examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf b/examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf b/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_potential_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/guaiacol_potential_energy_fluctuations.pdf
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diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 651f790a25..8ec51ffa71 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -11,20 +11,23 @@
    See the README file in the top-level LAMMPS directory.
    ------------------------------------------------------------------------- */
 
-#include "fix_langevin_kokkos.h"
 #include <cmath>
+#include <cstdio>
+#include <cstring>
+#include "fix_langevin_kokkos.h"
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "force.h"
-#include "group.h"
 #include "update.h"
+#include "respa.h"
 #include "error.h"
 #include "memory_kokkos.h"
+#include "group.h"
+#include "random_mars.h"
 #include "compute.h"
 #include "comm.h"
 #include "modify.h"
 #include "input.h"
-#include "region.h"
 #include "variable.h"
 
 using namespace LAMMPS_NS;
@@ -61,7 +64,6 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
   k_ratio.template modify<LMPHostType>();
 
   if(gjfflag){
-    nvalues = 3;
     grow_arrays(atomKK->nmax);
     atom->add_callback(0);
     // initialize franprev to zero
@@ -69,8 +71,12 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
       franprev[i][0] = 0.0;
       franprev[i][1] = 0.0;
       franprev[i][2] = 0.0;
+      lv[i][0] = 0.0;
+      lv[i][1] = 0.0;
+      lv[i][2] = 0.0;
     }
     k_franprev.template modify<LMPHostType>();
+    k_lv.template modify<LMPHostType>();
   }
   if(zeroflag){
     k_fsumall = tdual_double_1d_3n("langevin:fsumall");
@@ -94,6 +100,7 @@ FixLangevinKokkos<DeviceType>::~FixLangevinKokkos()
   memoryKK->destroy_kokkos(k_ratio,ratio);
   memoryKK->destroy_kokkos(k_flangevin,flangevin);
   if(gjfflag) memoryKK->destroy_kokkos(k_franprev,franprev);
+  if(gjfflag) memoryKK->destroy_kokkos(k_lv,lv);
   memoryKK->destroy_kokkos(k_tforce,tforce);
 }
 
@@ -107,6 +114,11 @@ void FixLangevinKokkos<DeviceType>::init()
     error->all(FLERR,"Fix langevin omega is not yet implemented with kokkos");
   if(ascale)
     error->all(FLERR,"Fix langevin angmom is not yet implemented with kokkos");
+  if(gjfflag && tbiasflag)
+    error->all(FLERR,"Fix langevin gjf + tbias is not yet implemented with kokkos");
+  if(gjfflag && tbiasflag)
+    error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians,"
+        " this may cause errors in kinetic fluctuations");
 
   // prefactors are modified in the init
   k_gfactor1.template modify<LMPHostType>();
@@ -121,6 +133,42 @@ void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax)
   memoryKK->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev");
   d_franprev = k_franprev.template view<DeviceType>();
   h_franprev = k_franprev.template view<LMPHostType>();
+  memoryKK->grow_kokkos(k_lv,lv,nmax,3,"langevin:lv");
+  d_lv = k_lv.template view<DeviceType>();
+  h_lv = k_lv.template view<LMPHostType>();
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::initial_integrate(int vflag)
+{
+  atomKK->sync(execution_space,datamask_read);
+  atomKK->modified(execution_space,datamask_modify);
+
+  v = atomKK->k_v.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  int nlocal = atomKK->nlocal;
+  if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
+
+  FixLangevinKokkosInitialIntegrateFunctor<DeviceType> functor(this);
+  Kokkos::parallel_for(nlocal,functor);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixLangevinKokkos<DeviceType>::initial_integrate_item(int i) const
+{
+  if (mask[i] & groupbit) {
+    f(i,0) /= gjfa;
+    f(i,1) /= gjfa;
+    f(i,2) /= gjfa;
+    v(i,0) = d_lv(i,0);
+    v(i,1) = d_lv(i,1);
+    v(i,2) = d_lv(i,2);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -140,6 +188,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
   k_gfactor2.template sync<DeviceType>();
   k_ratio.template sync<DeviceType>();
   if(gjfflag) k_franprev.template sync<DeviceType>();
+  if(gjfflag) k_lv.template sync<DeviceType>();
 
   boltz = force->boltz;
   dt = update->dt;
@@ -177,7 +226,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
     atomKK->sync(temperature->execution_space,temperature->datamask_read);
     temperature->compute_scalar();
     temperature->remove_bias_all(); // modifies velocities
-    // if temeprature compute is kokkosized host-devcie comm won't be needed
+    // 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);
   }
@@ -481,6 +530,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
 
   // set modify flags for the views modified in post_force functor
   if (gjfflag) k_franprev.template modify<DeviceType>();
+  if (gjfflag) k_lv.template modify<DeviceType>();
   if (tallyflag) k_flangevin.template modify<DeviceType>();
 
   // set total force to zero
@@ -550,6 +600,10 @@ FSUM FixLangevinKokkos<DeviceType>::post_force_item(int i) const
     }
 
     if (Tp_GJF) {
+      d_lv(i,0) = gjfsib*v(i,0);
+      d_lv(i,1) = gjfsib*v(i,1);
+      d_lv(i,2) = gjfsib*v(i,2);
+
       fswap = 0.5*(fran[0]+d_franprev(i,0));
       d_franprev(i,0) = fran[0];
       fran[0] = fswap;
@@ -560,15 +614,15 @@ FSUM FixLangevinKokkos<DeviceType>::post_force_item(int i) const
       d_franprev(i,2) = fran[2];
       fran[2] = fswap;
 
-      fdrag[0] *= gjffac;
-      fdrag[1] *= gjffac;
-      fdrag[2] *= gjffac;
-      fran[0] *= gjffac;
-      fran[1] *= gjffac;
-      fran[2] *= gjffac;
-      f(i,0) *= gjffac;
-      f(i,1) *= gjffac;
-      f(i,2) *= gjffac;
+      fdrag[0] *= gjfa;
+      fdrag[1] *= gjfa;
+      fdrag[2] *= gjfa;
+      fran[0] *= gjfa;
+      fran[1] *= gjfa;
+      fran[2] *= gjfa;
+      f(i,0) *= gjfa;
+      f(i,1) *= gjfa;
+      f(i,2) *= gjfa;
     }
 
     f(i,0) += fdrag[0] + fran[0];
@@ -576,6 +630,17 @@ FSUM FixLangevinKokkos<DeviceType>::post_force_item(int i) const
     f(i,2) += fdrag[2] + fran[2];
 
     if (Tp_TALLY) {
+      if (Tp_GJF){
+        fdrag[0] = gamma1*d_lv(i,0)/gjfsib/gjfsib;
+        fdrag[1] = gamma1*d_lv(i,1)/gjfsib/gjfsib;
+        fdrag[2] = gamma1*d_lv(i,2)/gjfsib/gjfsib;
+        fswap = (2*fran[0]/gjfa - d_franprev(i,0))/gjfsib;
+        fran[0] = fswap;
+        fswap = (2*fran[1]/gjfa - d_franprev(i,1))/gjfsib;
+        fran[1] = fswap;
+        fswap = (2*fran[2]/gjfa - d_franprev(i,2))/gjfsib;
+        fran[2] = fswap;
+      }
       d_flangevin(i,0) = fdrag[0] + fran[0];
       d_flangevin(i,1) = fdrag[1] + fran[1];
       d_flangevin(i,2) = fdrag[2] + fran[2];
@@ -719,9 +784,10 @@ double FixLangevinKokkos<DeviceType>::compute_energy_item(int i) const
 template<class DeviceType>
 void FixLangevinKokkos<DeviceType>::end_of_step()
 {
-  if (!tallyflag) return;
+  if (!tallyflag && !gjfflag) return;
 
   v = atomKK->k_v.template view<DeviceType>();
+  f = atomKK->k_f.template view<DeviceType>();
   mask = atomKK->k_mask.template view<DeviceType>();
 
   atomKK->sync(execution_space,V_MASK | MASK_MASK);
@@ -733,9 +799,81 @@ void FixLangevinKokkos<DeviceType>::end_of_step()
   FixLangevinKokkosTallyEnergyFunctor<DeviceType> tally_functor(this);
   Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep);
 
+  if (gjfflag){
+    if (rmass.data()) {
+      FixLangevinKokkosEndOfStepFunctor<DeviceType,1> functor(this);
+      Kokkos::parallel_for(nlocal,functor);
+    } else {
+      mass = atomKK->k_mass.view<DeviceType>();
+      FixLangevinKokkosEndOfStepFunctor<DeviceType,0> functor(this);
+      Kokkos::parallel_for(nlocal,functor);
+    }
+  }
+
   energy += energy_onestep*update->dt;
 }
 
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixLangevinKokkos<DeviceType>::end_of_step_item(int i) const {
+  double tmp[3];
+  if (mask[i] & groupbit) {
+    const double dtfm = force->ftm2v * 0.5 * dt / mass[type[i]];
+    tmp[0] = v(i,0);
+    tmp[1] = v(i,1);
+    tmp[2] = v(i,2);
+    if (!fsflag){
+      v(i,0) = d_lv(i,0);
+      v(i,1) = d_lv(i,1);
+      v(i,2) = d_lv(i,2);
+    } else {
+      v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0);
+      v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,1)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1);
+      v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,2)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2);
+    }
+    d_lv(i,0) = tmp[0];
+    d_lv(i,1) = tmp[1];
+    d_lv(i,2) = tmp[2];
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixLangevinKokkos<DeviceType>::end_of_step_rmass_item(int i) const
+{
+  double tmp[3];
+  if (mask[i] & groupbit) {
+    const double dtfm = force->ftm2v * 0.5 * dt / rmass[i];
+    tmp[0] = v(i,0);
+    tmp[1] = v(i,1);
+    tmp[2] = v(i,2);
+    if (!fsflag){
+      v(i,0) = d_lv(i,0);
+      v(i,1) = d_lv(i,1);
+      v(i,2) = d_lv(i,2);
+    } else {
+      v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0);
+      v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,1) - d_franprev(i,1)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1);
+      v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,2) - d_franprev(i,2)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2);
+    }
+    d_lv(i,0) = tmp[0];
+    d_lv(i,1) = tmp[1];
+    d_lv(i,2) = tmp[2];
+  }
+}
+
 /* ----------------------------------------------------------------------
    copy values within local atom-based array
    ------------------------------------------------------------------------- */
@@ -743,10 +881,15 @@ void FixLangevinKokkos<DeviceType>::end_of_step()
 template<class DeviceType>
 void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int delflag)
 {
-  for (int m = 0; m < nvalues; m++)
-    h_franprev(j,m) = h_franprev(i,m);
+  h_franprev(j,0) = h_franprev(i,0);
+  h_franprev(j,1) = h_franprev(i,1);
+  h_franprev(j,2) = h_franprev(i,2);
+  h_lv(j,0) = h_lv(i,0);
+  h_lv(j,1) = h_lv(i,1);
+  h_lv(j,2) = h_lv(i,2);
 
   k_franprev.template modify<LMPHostType>();
+  k_lv.template modify<LMPHostType>();
 
 }
 
@@ -765,6 +908,7 @@ void FixLangevinKokkos<DeviceType>::cleanup_copy()
   tforce = NULL;
   gjfflag = 0;
   franprev = NULL;
+  lv = NULL;
   id = style = NULL;
   vatom = NULL;
 }
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index 140fea81d6..4d27b34a7e 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -56,6 +56,9 @@ namespace LAMMPS_NS {
   template<class DeviceType>
     class FixLangevinKokkos;
 
+  template <class DeviceType>
+  class FixLangevinKokkosInitialIntegrateFunctor;
+
   template<class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
     int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
     class FixLangevinKokkosPostForceFunctor;
@@ -72,6 +75,7 @@ namespace LAMMPS_NS {
 
     void cleanup_copy();
     void init();
+    void initial_integrate(int);
     void post_force(int);
     void reset_dt();
     void grow_arrays(int);
@@ -79,6 +83,12 @@ namespace LAMMPS_NS {
     double compute_scalar();
     void end_of_step();
 
+    KOKKOS_INLINE_FUNCTION
+      void initial_integrate_item(int) const;
+
+    KOKKOS_INLINE_FUNCTION
+      void initial_integrate_rmass_item(int) const;
+
     template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
       int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
       KOKKOS_INLINE_FUNCTION
@@ -90,14 +100,25 @@ namespace LAMMPS_NS {
     KOKKOS_INLINE_FUNCTION
       double compute_energy_item(int) const;
 
+    KOKKOS_INLINE_FUNCTION
+      void end_of_step_item(int) const;
+
+    KOKKOS_INLINE_FUNCTION
+      void end_of_step_rmass_item(int) const;
+
   private:
     class CommKokkos *commKK;
 
     typename ArrayTypes<DeviceType>::t_float_1d rmass;
+    typename ArrayTypes<DeviceType>::t_float_1d mass;
     typename ArrayTypes<DeviceType>::tdual_double_2d k_franprev;
     typename ArrayTypes<DeviceType>::t_double_2d d_franprev;
     HAT::t_double_2d h_franprev;
 
+    typename ArrayTypes<DeviceType>::tdual_double_2d k_lv;
+    typename ArrayTypes<DeviceType>::t_double_2d d_lv;
+    HAT::t_double_2d h_lv;
+
     typename ArrayTypes<DeviceType>::tdual_double_2d k_flangevin;
     typename ArrayTypes<DeviceType>::t_double_2d d_flangevin;
     HAT::t_double_2d h_flangevin;
@@ -130,6 +151,21 @@ namespace LAMMPS_NS {
 
   };
 
+  template <class DeviceType>
+  struct FixLangevinKokkosInitialIntegrateFunctor  {
+    typedef DeviceType  device_type ;
+    FixLangevinKokkos<DeviceType> c;
+
+  FixLangevinKokkosInitialIntegrateFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
+    c(*c_ptr) {c.cleanup_copy();};
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()(const int i) const {
+      c.initial_integrate_item(i);
+    }
+  };
+
+
   template <class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
     int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
     struct FixLangevinKokkosPostForceFunctor {
@@ -207,6 +243,21 @@ namespace LAMMPS_NS {
         update += source;
       }
     };
+
+  template <class DeviceType, int RMass>
+  struct FixLangevinKokkosEndOfStepFunctor {
+    typedef DeviceType  device_type ;
+    FixLangevinKokkos<DeviceType> c;
+
+    FixLangevinKokkosEndOfStepFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
+      c(*c_ptr) {c.cleanup_copy();}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()(const int i) const {
+      if (RMass) c.end_of_step_rmass_item(i);
+      else c.end_of_step_item(i);
+    }
+  };
 }
 
 #endif
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 2ed9d9477f..62e31f567a 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -223,7 +223,7 @@ void FixLangevin::init()
 {
   if (gjfflag){
     if (t_period*2 == update->dt)
-      error->all(FLERR,"Fix langevin gjf cannot have t_period equal to dt/2 at the start");
+      error->all(FLERR,"Fix langevin gjf cannot have t_period equal to dt/2");
 
     // warn if any integrate fix comes after this one
     int before = 1;
@@ -440,124 +440,124 @@ void FixLangevin::post_force(int /*vflag*/)
             if (zeroflag) post_force_templated<1,1,1,1,1,1>();
             else          post_force_templated<1,1,1,1,1,0>();
           else
-          if (zeroflag) post_force_templated<1,1,1,1,0,1>();
-          else          post_force_templated<1,1,1,1,0,0>();
+            if (zeroflag) post_force_templated<1,1,1,1,0,1>();
+            else          post_force_templated<1,1,1,1,0,0>();
         else
-        if (rmass)
-          if (zeroflag) post_force_templated<1,1,1,0,1,1>();
-          else          post_force_templated<1,1,1,0,1,0>();
+          if (rmass)
+            if (zeroflag) post_force_templated<1,1,1,0,1,1>();
+            else          post_force_templated<1,1,1,0,1,0>();
+          else
+            if (zeroflag) post_force_templated<1,1,1,0,0,1>();
+            else          post_force_templated<1,1,1,0,0,0>();
+      else
+        if (tbiasflag == BIAS)
+          if (rmass)
+            if (zeroflag) post_force_templated<1,1,0,1,1,1>();
+            else          post_force_templated<1,1,0,1,1,0>();
+          else
+            if (zeroflag) post_force_templated<1,1,0,1,0,1>();
+            else          post_force_templated<1,1,0,1,0,0>();
         else
-        if (zeroflag) post_force_templated<1,1,1,0,0,1>();
-        else          post_force_templated<1,1,1,0,0,0>();
-      else
-      if (tbiasflag == BIAS)
-        if (rmass)
-          if (zeroflag) post_force_templated<1,1,0,1,1,1>();
-          else          post_force_templated<1,1,0,1,1,0>();
+          if (rmass)
+            if (zeroflag) post_force_templated<1,1,0,0,1,1>();
+            else          post_force_templated<1,1,0,0,1,0>();
+          else
+            if (zeroflag) post_force_templated<1,1,0,0,0,1>();
+            else          post_force_templated<1,1,0,0,0,0>();
+    else
+      if (tallyflag)
+        if (tbiasflag == BIAS)
+          if (rmass)
+            if (zeroflag) post_force_templated<1,0,1,1,1,1>();
+            else          post_force_templated<1,0,1,1,1,0>();
+          else
+            if (zeroflag) post_force_templated<1,0,1,1,0,1>();
+            else          post_force_templated<1,0,1,1,0,0>();
         else
-        if (zeroflag) post_force_templated<1,1,0,1,0,1>();
-        else          post_force_templated<1,1,0,1,0,0>();
+          if (rmass)
+            if (zeroflag) post_force_templated<1,0,1,0,1,1>();
+            else          post_force_templated<1,0,1,0,1,0>();
+          else
+            if (zeroflag) post_force_templated<1,0,1,0,0,1>();
+            else          post_force_templated<1,0,1,0,0,0>();
       else
-      if (rmass)
-        if (zeroflag) post_force_templated<1,1,0,0,1,1>();
-        else          post_force_templated<1,1,0,0,1,0>();
-      else
-      if (zeroflag) post_force_templated<1,1,0,0,0,1>();
-      else          post_force_templated<1,1,0,0,0,0>();
-    else
-    if (tallyflag || fsflag)
-      if (tbiasflag == BIAS)
-        if (rmass)
-          if (zeroflag) post_force_templated<1,0,1,1,1,1>();
-          else          post_force_templated<1,0,1,1,1,0>();
+        if (tbiasflag == BIAS)
+          if (rmass)
+            if (zeroflag) post_force_templated<1,0,0,1,1,1>();
+            else          post_force_templated<1,0,0,1,1,0>();
+          else
+            if (zeroflag) post_force_templated<1,0,0,1,0,1>();
+            else          post_force_templated<1,0,0,1,0,0>();
         else
-        if (zeroflag) post_force_templated<1,0,1,1,0,1>();
-        else          post_force_templated<1,0,1,1,0,0>();
-      else
-      if (rmass)
-        if (zeroflag) post_force_templated<1,0,1,0,1,1>();
-        else          post_force_templated<1,0,1,0,1,0>();
-      else
-      if (zeroflag) post_force_templated<1,0,1,0,0,1>();
-      else          post_force_templated<1,0,1,0,0,0>();
-    else
-    if (tbiasflag == BIAS)
-      if (rmass)
-        if (zeroflag) post_force_templated<1,0,0,1,1,1>();
-        else          post_force_templated<1,0,0,1,1,0>();
-      else
-      if (zeroflag) post_force_templated<1,0,0,1,0,1>();
-      else          post_force_templated<1,0,0,1,0,0>();
-    else
-    if (rmass)
-      if (zeroflag) post_force_templated<1,0,0,0,1,1>();
-      else          post_force_templated<1,0,0,0,1,0>();
-    else
-    if (zeroflag) post_force_templated<1,0,0,0,0,1>();
-    else          post_force_templated<1,0,0,0,0,0>();
+          if (rmass)
+            if (zeroflag) post_force_templated<1,0,0,0,1,1>();
+            else          post_force_templated<1,0,0,0,1,0>();
+          else
+            if (zeroflag) post_force_templated<1,0,0,0,0,1>();
+            else          post_force_templated<1,0,0,0,0,0>();
   else
-  if (gjfflag)
-    if (tallyflag || fsflag)
-      if (tbiasflag == BIAS)
-        if (rmass)
-          if (zeroflag) post_force_templated<0,1,1,1,1,1>();
-          else          post_force_templated<0,1,1,1,1,0>();
+    if (gjfflag)
+      if (tallyflag)
+        if (tbiasflag == BIAS)
+          if (rmass)
+            if (zeroflag) post_force_templated<0,1,1,1,1,1>();
+            else          post_force_templated<0,1,1,1,1,0>();
+          else
+            if (zeroflag) post_force_templated<0,1,1,1,0,1>();
+            else          post_force_templated<0,1,1,1,0,0>();
         else
-        if (zeroflag) post_force_templated<0,1,1,1,0,1>();
-        else          post_force_templated<0,1,1,1,0,0>();
+          if (rmass)
+            if (zeroflag) post_force_templated<0,1,1,0,1,1>();
+            else          post_force_templated<0,1,1,0,1,0>();
+          else
+            if (zeroflag) post_force_templated<0,1,1,0,0,1>();
+            else          post_force_templated<0,1,1,0,0,0>();
       else
-      if (rmass)
-        if (zeroflag) post_force_templated<0,1,1,0,1,1>();
-        else          post_force_templated<0,1,1,0,1,0>();
+        if (tbiasflag == BIAS)
+          if (rmass)
+            if (zeroflag) post_force_templated<0,1,0,1,1,1>();
+            else          post_force_templated<0,1,0,1,1,0>();
+          else
+            if (zeroflag) post_force_templated<0,1,0,1,0,1>();
+            else          post_force_templated<0,1,0,1,0,0>();
+        else
+          if (rmass)
+            if (zeroflag) post_force_templated<0,1,0,0,1,1>();
+            else          post_force_templated<0,1,0,0,1,0>();
+          else
+            if (zeroflag) post_force_templated<0,1,0,0,0,1>();
+            else          post_force_templated<0,1,0,0,0,0>();
+    else
+      if (tallyflag)
+        if (tbiasflag == BIAS)
+          if (rmass)
+            if (zeroflag) post_force_templated<0,0,1,1,1,1>();
+            else          post_force_templated<0,0,1,1,1,0>();
+          else
+            if (zeroflag) post_force_templated<0,0,1,1,0,1>();
+            else          post_force_templated<0,0,1,1,0,0>();
+        else
+          if (rmass)
+            if (zeroflag) post_force_templated<0,0,1,0,1,1>();
+            else          post_force_templated<0,0,1,0,1,0>();
+          else
+            if (zeroflag) post_force_templated<0,0,1,0,0,1>();
+            else          post_force_templated<0,0,1,0,0,0>();
       else
-      if (zeroflag) post_force_templated<0,1,1,0,0,1>();
-      else          post_force_templated<0,1,1,0,0,0>();
-    else
-    if (tbiasflag == BIAS)
-      if (rmass)
-        if (zeroflag) post_force_templated<0,1,0,1,1,1>();
-        else          post_force_templated<0,1,0,1,1,0>();
-      else
-      if (zeroflag) post_force_templated<0,1,0,1,0,1>();
-      else          post_force_templated<0,1,0,1,0,0>();
-    else
-    if (rmass)
-      if (zeroflag) post_force_templated<0,1,0,0,1,1>();
-      else          post_force_templated<0,1,0,0,1,0>();
-    else
-    if (zeroflag) post_force_templated<0,1,0,0,0,1>();
-    else          post_force_templated<0,1,0,0,0,0>();
-  else
-  if (tallyflag || fsflag)
-    if (tbiasflag == BIAS)
-      if (rmass)
-        if (zeroflag) post_force_templated<0,0,1,1,1,1>();
-        else          post_force_templated<0,0,1,1,1,0>();
-      else
-      if (zeroflag) post_force_templated<0,0,1,1,0,1>();
-      else          post_force_templated<0,0,1,1,0,0>();
-    else
-    if (rmass)
-      if (zeroflag) post_force_templated<0,0,1,0,1,1>();
-      else          post_force_templated<0,0,1,0,1,0>();
-    else
-    if (zeroflag) post_force_templated<0,0,1,0,0,1>();
-    else          post_force_templated<0,0,1,0,0,0>();
-  else
-  if (tbiasflag == BIAS)
-    if (rmass)
-      if (zeroflag) post_force_templated<0,0,0,1,1,1>();
-      else          post_force_templated<0,0,0,1,1,0>();
-    else
-    if (zeroflag) post_force_templated<0,0,0,1,0,1>();
-    else          post_force_templated<0,0,0,1,0,0>();
-  else
-  if (rmass)
-    if (zeroflag) post_force_templated<0,0,0,0,1,1>();
-    else          post_force_templated<0,0,0,0,1,0>();
-  else
-  if (zeroflag) post_force_templated<0,0,0,0,0,1>();
-  else          post_force_templated<0,0,0,0,0,0>();
+        if (tbiasflag == BIAS)
+          if (rmass)
+            if (zeroflag) post_force_templated<0,0,0,1,1,1>();
+            else          post_force_templated<0,0,0,1,1,0>();
+          else
+            if (zeroflag) post_force_templated<0,0,0,1,0,1>();
+            else          post_force_templated<0,0,0,1,0,0>();
+        else
+          if (rmass)
+            if (zeroflag) post_force_templated<0,0,0,0,1,1>();
+            else          post_force_templated<0,0,0,0,1,0>();
+          else
+            if (zeroflag) post_force_templated<0,0,0,0,0,1>();
+            else          post_force_templated<0,0,0,0,0,0>();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -572,7 +572,7 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 ------------------------------------------------------------------------- */
 
 template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-    int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
+           int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
 void FixLangevin::post_force_templated()
 {
   double gamma1,gamma2;
@@ -802,9 +802,9 @@ void FixLangevin::compute_target()
       input->variable->compute_atom(tvar,igroup,tforce,1,0);
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit)
-          if (tforce[i] < 0.0)
-            error->one(FLERR,
-                       "Fix langevin variable returned negative temperature");
+            if (tforce[i] < 0.0)
+              error->one(FLERR,
+                         "Fix langevin variable returned negative temperature");
     }
     modify->addstep_compute(update->ntimestep + 1);
   }
@@ -1001,8 +1001,8 @@ void FixLangevin::reset_dt()
   if (atom->mass) {
     for (int i = 1; i <= atom->ntypes; i++) {
       gfactor2[i] = sqrt(atom->mass[i]) *
-                    sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
-                    force->ftm2v;
+        sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+        force->ftm2v;
       gfactor2[i] *= 1.0/sqrt(ratio[i]);
     }
   }
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 2ef1489273..3ffccb3be1 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -2,10 +2,12 @@
    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.
 ------------------------------------------------------------------------- */
 
@@ -22,63 +24,63 @@ FixStyle(langevin,FixLangevin)
 
 namespace LAMMPS_NS {
 
-  class FixLangevin : public Fix {
-  public:
-    FixLangevin(class LAMMPS *, int, char **);
-    virtual ~FixLangevin();
-    int setmask();
-    void init();
-    void setup(int);
-    virtual void initial_integrate(int);
-    virtual void post_force(int);
-    void post_force_respa(int, int, int);
-    virtual void end_of_step();
-    void reset_target(double);
-    void reset_dt();
-    int modify_param(int, char **);
-    virtual double compute_scalar();
-    double memory_usage();
-    virtual void *extract(const char *, int &);
-    void grow_arrays(int);
-    void copy_arrays(int, int, int);
-    int pack_exchange(int, double *);
-    int unpack_exchange(int, double *);
+class FixLangevin : public Fix {
+ public:
+  FixLangevin(class LAMMPS *, int, char **);
+  virtual ~FixLangevin();
+  int setmask();
+  void init();
+  void setup(int);
+  virtual void initial_integrate(int);
+  virtual void post_force(int);
+  void post_force_respa(int, int, int);
+  virtual void end_of_step();
+  void reset_target(double);
+  void reset_dt();
+  int modify_param(int, char **);
+  virtual double compute_scalar();
+  double memory_usage();
+  virtual void *extract(const char *, int &);
+  void grow_arrays(int);
+  void copy_arrays(int, int, int);
+  int pack_exchange(int, double *);
+  int unpack_exchange(int, double *);
 
-  protected:
-    int gjfflag,fsflag,oflag,tallyflag,zeroflag,tbiasflag;
-    int flangevin_allocated;
-    double ascale;
-    double t_start,t_stop,t_period,t_target;
-    double *gfactor1,*gfactor2,*ratio;
-    double energy,energy_onestep;
-    double tsqrt;
-    int tstyle,tvar;
-    double gjfa, gjfsib; //gjf a and gjf sqrt inverse b
-    char *tstr;
+ protected:
+  int gjfflag,fsflag,oflag,tallyflag,zeroflag,tbiasflag;
+  int flangevin_allocated;
+  double ascale;
+  double t_start,t_stop,t_period,t_target;
+  double *gfactor1,*gfactor2,*ratio;
+  double energy,energy_onestep;
+  double tsqrt;
+  int tstyle,tvar;
+  double gjfa, gjfsib; //gjf a and gjf sqrt inverse b
+  char *tstr;
 
-    class AtomVecEllipsoid *avec;
+  class AtomVecEllipsoid *avec;
 
-    int maxatom1,maxatom2;
-    double **flangevin;
-    double *tforce;
-    double **franprev;
-    double **lv; //half step velocity
+  int maxatom1,maxatom2;
+  double **flangevin;
+  double *tforce;
+  double **franprev;
+  double **lv; //half step velocity
 
-    char *id_temp;
-    class Compute *temperature;
+  char *id_temp;
+  class Compute *temperature;
 
-    int nlevels_respa;
-    class RanMars *random;
-    int seed;
+  int nlevels_respa;
+  class RanMars *random;
+  int seed;
 
-    template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-        int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
-    void post_force_templated();
+  template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
+             int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
+  void post_force_templated();
 
-    void omega_thermostat();
-    void angmom_thermostat();
-    void compute_target();
-  };
+  void omega_thermostat();
+  void angmom_thermostat();
+  void compute_target();
+};
 
 }
 
@@ -86,35 +88,74 @@ namespace LAMMPS_NS {
 #endif
 
 /* ERROR/WARNING messages:
+
 E: Illegal ... command
+
 Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
+
 E: Fix langevin period must be > 0.0
+
 The time window for temperature relaxation must be > 0
+
 E: Fix langevin omega requires atom style sphere
+
 Self-explanatory.
+
 E: Fix langevin angmom requires atom style ellipsoid
+
 Self-explanatory.
+
 E: Variable name for fix langevin does not exist
+
 Self-explanatory.
+
 E: Variable for fix langevin is invalid style
+
 It must be an equal-style variable.
+
 E: Fix langevin omega requires extended particles
+
 One of the particles has radius 0.0.
+
 E: Fix langevin angmom requires extended particles
+
 This fix option cannot be used with point particles.
+
 E: Cannot zero Langevin force of 0 atoms
+
 The group has zero atoms, so you cannot request its force
 be zeroed.
+
 E: Fix langevin variable returned negative temperature
+
 Self-explanatory.
+
 E: Could not find fix_modify temperature ID
+
 The compute ID for computing temperature does not exist.
+
 E: Fix_modify temperature ID does not compute temperature
+
 The compute ID assigned to the fix must compute temperature.
+
+E: Fix langevin gjf cannot have period equal to dt/2
+
+If the period is equal to dt/2 then division by zero can happen.
+
+E: Fix langevin gjf should come before fix nve
+
+Self-explanatory
+
+E: Fix langevin gjf and respa are not compatible
+
+Self-explanatory
+
 W: Group for fix_modify temp != fix group
+
 The fix_modify command is specifying a temperature computation that
 computes a temperature on a different group of atoms than the fix
 itself operates on.  This is probably not what you want to do.
+
 */

From c26b1d183905b7738091fb240d052084c709e50c Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Thu, 12 Sep 2019 16:50:42 -0700
Subject: [PATCH 125/237] fixed indentations in fix_langevin.cpp

---
 src/fix_langevin.cpp | 11 ++++++-----
 1 file changed, 6 insertions(+), 5 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 62e31f567a..25b4f83c37 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -2,10 +2,12 @@
    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.
 ------------------------------------------------------------------------- */
 
@@ -49,9 +51,9 @@ enum{CONSTANT,EQUAL,ATOM};
 /* ---------------------------------------------------------------------- */
 
 FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
-    Fix(lmp, narg, arg),
-    gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL),
-    flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), lv(NULL)
+  Fix(lmp, narg, arg),
+  gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL),
+  flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), lv(NULL)
 {
   if (narg < 7) error->all(FLERR,"Illegal fix langevin command");
 
@@ -169,7 +171,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
     grow_arrays(atom->nmax);
     atom->add_callback(0);
 
-    // initialize franprev to zero
+  // initialize franprev to zero
 
     int nlocal = atom->nlocal;
     for (int i = 0; i < nlocal; i++) {
@@ -737,7 +739,6 @@ void FixLangevin::post_force_templated()
         flangevin[i][2] = fdrag[2] + fran[2];
 
       }
-
     }
   }
 

From 0a176d48d8c0b96ffa2425cd8d8b584c6c747f17 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 11:59:55 -0400
Subject: [PATCH 126/237] clarify that each created file will have the ITEM:
 UNITS lines

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

diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index 11427b100e..3aff21e43e 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -623,8 +623,8 @@ threshold criterion is met.  Otherwise it is not met.
 
 The {units} keyword only applies to the dump {atom}, {custom}, and
 {local} styles (and their COMPRESS package versions {atom/gz},
-{custom/gz} and {local/gz}). If set to {yes}, each dump file will contain
-two extra lines at the very beginning with:
+{custom/gz} and {local/gz}). If set to {yes}, each individal dump
+file will contain two extra lines at the very beginning with:
 
 ITEM: UNITS
 \<units style\> :pre

From c37d00117886a2b240551d497e8d0d9709d12db9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 16:13:16 -0400
Subject: [PATCH 127/237] fix stupid typo

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

diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index 3aff21e43e..994e9fea3c 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -623,7 +623,7 @@ threshold criterion is met.  Otherwise it is not met.
 
 The {units} keyword only applies to the dump {atom}, {custom}, and
 {local} styles (and their COMPRESS package versions {atom/gz},
-{custom/gz} and {local/gz}). If set to {yes}, each individal dump
+{custom/gz} and {local/gz}). If set to {yes}, each individual dump
 file will contain two extra lines at the very beginning with:
 
 ITEM: UNITS

From 09b67946312d3b5be87a7b9844731fb6d7b15916 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Fri, 13 Sep 2019 23:25:48 -0700
Subject: [PATCH 128/237] Updated fix langevin errors and warnings as well as
 associated doc files. Updated fix langevin kokkos errors and warnings as well
 as associated doc files

---
 doc/src/Errors_messages.txt |  16 +
 doc/src/Errors_warnings.txt |   4 +
 doc/src/fix_langevin.txt    |   9 +-
 fix_langevin_kokkos.cpp     | 916 ++++++++++++++++++++++++++++++++++++
 fix_langevin_kokkos.h       | 293 ++++++++++++
 src/fix_langevin.cpp        |  31 +-
 src/fix_langevin.h          |   2 +-
 7 files changed, 1249 insertions(+), 22 deletions(-)
 create mode 100644 fix_langevin_kokkos.cpp
 create mode 100644 fix_langevin_kokkos.h

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index c131b10ec6..33593d4d53 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -4791,6 +4791,22 @@ Self-explanatory. :dd
 
 This fix option cannot be used with point particles. :dd
 
+{Fix langevin gjf and respa are not compatible} :dt
+
+Self-explanatory. :dd
+
+{Fix langevin gjf cannot have period equal to dt/2} :dt
+
+If the period is equal to dt/2 then division by zero will happen. :dd
+
+{Fix langevin gjf should come before fix nve} :dt
+
+Self-explanatory. :dd
+
+{Fix langevin gjf with tbias is not yet implemented with kokkos} :dt
+
+This option is not yet available. :dd
+
 {Fix langevin omega is not yet implemented with kokkos} :dt
 
 This option is not yet available. :dd
diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt
index 9f346ba8c1..fbd857f162 100644
--- a/doc/src/Errors_warnings.txt
+++ b/doc/src/Errors_warnings.txt
@@ -248,6 +248,10 @@ included one or more of the following: kspace, triclinic, a hybrid
 pair style, an eam pair style, or no "single" function for the pair
 style. :dd
 
+{Fix langevin gjf using random gaussians is not implemented with kokkos} :dt
+
+This will most likely cause errors in kinetic fluctuations.
+
 {Fix property/atom mol or charge w/out ghost communication} :dt
 
 A model typically needs these properties defined for ghost atoms. :dd
diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index 382c2360d9..203ff2298c 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -351,13 +351,10 @@ types, tally = no, zero = no, gjf = no.
 
 :link(Gronbech-Jensen)
 [(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983
-(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
-185, 524 (2014)
+(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, 185, 524 (2014)
 
 :link(2Gronbech-Jensen)
-[(Gronbech-Jensen)] Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511
-(2019)
+[(Gronbech-Jensen)] Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511 (2019)
 
 :link(1Gronbech-Jensen)
-[(Gronbech-Jensen)] Gronbech-Jensen, Mol Phys (2019);
-https://doi.org/10.1080/00268976.2019.1662506
+[(Gronbech-Jensen)] Gronbech-Jensen, Mol Phys (2019); https://doi.org/10.1080/00268976.2019.1662506
diff --git a/fix_langevin_kokkos.cpp b/fix_langevin_kokkos.cpp
new file mode 100644
index 0000000000..0618631581
--- /dev/null
+++ b/fix_langevin_kokkos.cpp
@@ -0,0 +1,916 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+   ------------------------------------------------------------------------- */
+
+#include "fix_langevin_kokkos.h"
+#include <cmath>
+#include "atom_masks.h"
+#include "atom_kokkos.h"
+#include "force.h"
+#include "group.h"
+#include "update.h"
+#include "error.h"
+#include "memory_kokkos.h"
+#include "compute.h"
+#include "comm.h"
+#include "modify.h"
+#include "input.h"
+#include "region.h"
+#include "variable.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum{NOBIAS,BIAS};
+enum{CONSTANT,EQUAL,ATOM};
+#define SINERTIA 0.4          // moment of inertia prefactor for sphere
+#define EINERTIA 0.2          // moment of inertia prefactor for ellipsoid
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixLangevin(lmp, narg, arg),rand_pool(seed + comm->me)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  int ntypes = atomKK->ntypes;
+
+  // allocate per-type arrays for force prefactors
+  memoryKK->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1");
+  memoryKK->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2");
+  memoryKK->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio");
+  d_gfactor1 = k_gfactor1.template view<DeviceType>();
+  h_gfactor1 = k_gfactor1.template view<LMPHostType>();
+  d_gfactor2 = k_gfactor2.template view<DeviceType>();
+  h_gfactor2 = k_gfactor2.template view<LMPHostType>();
+  d_ratio = k_ratio.template view<DeviceType>();
+  h_ratio = k_ratio.template view<LMPHostType>();
+
+  // optional args
+  for (int i = 1; i <= ntypes; i++) ratio[i] = 1.0;
+  k_ratio.template modify<LMPHostType>();
+
+  if(gjfflag){
+    grow_arrays(atomKK->nmax);
+    atom->add_callback(0);
+    // initialize franprev to zero
+    for (int i = 0; i < atomKK->nlocal; i++) {
+      franprev[i][0] = 0.0;
+      franprev[i][1] = 0.0;
+      franprev[i][2] = 0.0;
+      lv[i][0] = 0.0;
+      lv[i][1] = 0.0;
+      lv[i][2] = 0.0;
+    }
+    k_franprev.template modify<LMPHostType>();
+    k_lv.template modify<LMPHostType>();
+  }
+  if(zeroflag){
+    k_fsumall = tdual_double_1d_3n("langevin:fsumall");
+    h_fsumall = k_fsumall.template view<LMPHostType>();
+    d_fsumall = k_fsumall.template view<DeviceType>();
+  }
+
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read =  V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
+  datamask_modify = F_MASK;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixLangevinKokkos<DeviceType>::~FixLangevinKokkos()
+{
+  memoryKK->destroy_kokkos(k_gfactor1,gfactor1);
+  memoryKK->destroy_kokkos(k_gfactor2,gfactor2);
+  memoryKK->destroy_kokkos(k_ratio,ratio);
+  memoryKK->destroy_kokkos(k_flangevin,flangevin);
+  if(gjfflag) memoryKK->destroy_kokkos(k_franprev,franprev);
+  if(gjfflag) memoryKK->destroy_kokkos(k_lv,lv);
+  memoryKK->destroy_kokkos(k_tforce,tforce);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::init()
+{
+  FixLangevin::init();
+  if(oflag)
+    error->all(FLERR,"Fix langevin omega is not yet implemented with kokkos");
+  if(ascale)
+    error->all(FLERR,"Fix langevin angmom is not yet implemented with kokkos");
+  if(gjfflag && tbiasflag)
+    error->all(FLERR,"Fix langevin gjf + tbias is not yet implemented with kokkos");
+  if(gjfflag && tbiasflag)
+    error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians");
+
+  // prefactors are modified in the init
+  k_gfactor1.template modify<LMPHostType>();
+  k_gfactor2.template modify<LMPHostType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax)
+{
+  memoryKK->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev");
+  d_franprev = k_franprev.template view<DeviceType>();
+  h_franprev = k_franprev.template view<LMPHostType>();
+  memoryKK->grow_kokkos(k_lv,lv,nmax,3,"langevin:lv");
+  d_lv = k_lv.template view<DeviceType>();
+  h_lv = k_lv.template view<LMPHostType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::initial_integrate(int vflag)
+{
+  atomKK->sync(execution_space,datamask_read);
+  atomKK->modified(execution_space,datamask_modify);
+
+  v = atomKK->k_v.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  int nlocal = atomKK->nlocal;
+  if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
+
+  FixLangevinKokkosInitialIntegrateFunctor<DeviceType> functor(this);
+  Kokkos::parallel_for(nlocal,functor);
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixLangevinKokkos<DeviceType>::initial_integrate_item(int i) const
+{
+  if (mask[i] & groupbit) {
+    f(i,0) /= gjfa;
+    f(i,1) /= gjfa;
+    f(i,2) /= gjfa;
+    v(i,0) = d_lv(i,0);
+    v(i,1) = d_lv(i,1);
+    v(i,2) = d_lv(i,2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::post_force(int vflag)
+{
+  // sync the device views which might have been modified on host
+  atomKK->sync(execution_space,datamask_read);
+  rmass = atomKK->k_rmass.view<DeviceType>();
+  f = atomKK->k_f.template view<DeviceType>();
+  v = atomKK->k_v.template view<DeviceType>();
+  type = atomKK->k_type.template view<DeviceType>();
+  mask = atomKK->k_mask.template view<DeviceType>();
+
+  k_gfactor1.template sync<DeviceType>();
+  k_gfactor2.template sync<DeviceType>();
+  k_ratio.template sync<DeviceType>();
+  if(gjfflag) k_franprev.template sync<DeviceType>();
+  if(gjfflag) k_lv.template sync<DeviceType>();
+
+  boltz = force->boltz;
+  dt = update->dt;
+  mvv2e = force->mvv2e;
+  ftm2v = force->ftm2v;
+  fran_prop_const = sqrt(24.0*boltz/t_period/dt/mvv2e);
+
+  compute_target(); // modifies tforce vector, hence sync here
+  k_tforce.template sync<DeviceType>();
+
+  double fsum[3],fsumall[3];
+  bigint count;
+  int nlocal = atomKK->nlocal;
+
+  if (zeroflag) {
+    fsum[0] = fsum[1] = fsum[2] = 0.0;
+    count = group->count(igroup);
+    if (count == 0)
+      error->all(FLERR,"Cannot zero Langevin force of 0 atoms");
+  }
+
+  // reallocate flangevin if necessary
+  if (tallyflag) {
+    if (nlocal > maxatom1) {
+      memoryKK->destroy_kokkos(k_flangevin,flangevin);
+      maxatom1 = atomKK->nmax;
+      memoryKK->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin");
+      d_flangevin = k_flangevin.template view<DeviceType>();
+      h_flangevin = k_flangevin.template view<LMPHostType>();
+    }
+  }
+
+  // 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);
+  }
+
+  // compute langevin force in parallel on the device
+  FSUM s_fsum;
+  if (tstyle == ATOM)
+    if (gjfflag)
+      if (tallyflag)
+        if (tbiasflag == BIAS)
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+        else
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+      else
+        if (tbiasflag == BIAS)
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+        else
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+    else
+      if (tallyflag)
+        if (tbiasflag == BIAS)
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+        else
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+      else
+        if (tbiasflag == BIAS)
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+        else
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+  else
+    if (gjfflag)
+      if (tallyflag)
+        if (tbiasflag == BIAS)
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+        else
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+      else
+        if (tbiasflag == BIAS)
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+        else
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+    else
+      if (tallyflag)
+        if (tbiasflag == BIAS)
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+        else
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+      else
+        if (tbiasflag == BIAS)
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+        else
+          if (rmass.data())
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+          else
+            if (zeroflag) {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,1> post_functor(this);
+              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
+            } else {
+              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,0> post_functor(this);
+              Kokkos::parallel_for(nlocal,post_functor);
+            }
+
+
+  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);
+  }
+
+  // set modify flags for the views modified in post_force functor
+  if (gjfflag) k_franprev.template modify<DeviceType>();
+  if (gjfflag) k_lv.template modify<DeviceType>();
+  if (tallyflag) k_flangevin.template modify<DeviceType>();
+
+  // set total force to zero
+  if (zeroflag) {
+    fsum[0] = s_fsum.fx; fsum[1] = s_fsum.fy; fsum[2] = s_fsum.fz;
+    MPI_Allreduce(fsum,fsumall,3,MPI_DOUBLE,MPI_SUM,world);
+    h_fsumall(0) = fsumall[0]/count;
+    h_fsumall(1) = fsumall[1]/count;
+    h_fsumall(2) = fsumall[2]/count;
+    k_fsumall.template modify<LMPHostType>();
+    k_fsumall.template sync<DeviceType>();
+    // set total force zero in parallel on the device
+    FixLangevinKokkosZeroForceFunctor<DeviceType> zero_functor(this);
+    Kokkos::parallel_for(nlocal,zero_functor);
+  }
+  // f is modified by both post_force and zero_force functors
+  atomKK->modified(execution_space,datamask_modify);
+
+  // thermostat omega and angmom
+  //  if (oflag) omega_thermostat();
+  //  if (ascale) angmom_thermostat();
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
+         int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
+KOKKOS_INLINE_FUNCTION
+FSUM FixLangevinKokkos<DeviceType>::post_force_item(int i) const
+{
+  FSUM fsum;
+  double fdrag[3],fran[3];
+  double gamma1,gamma2;
+  double fswap;
+  double tsqrt_t = tsqrt;
+
+  if (mask[i] & groupbit) {
+    rand_type rand_gen = rand_pool.get_state();
+    if(Tp_TSTYLEATOM) tsqrt_t = sqrt(d_tforce[i]);
+    if(Tp_RMASS){
+      gamma1 = -rmass[i] / t_period / ftm2v;
+      gamma2 = sqrt(rmass[i]) * fran_prop_const / ftm2v;
+      gamma1 *= 1.0/d_ratio[type[i]];
+      gamma2 *= 1.0/sqrt(d_ratio[type[i]]) * tsqrt_t;
+    } else {
+      gamma1 = d_gfactor1[type[i]];
+      gamma2 = d_gfactor2[type[i]] * tsqrt_t;
+    }
+
+    fran[0] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
+    fran[1] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
+    fran[2] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
+
+    if(Tp_BIAS){
+      fdrag[0] = gamma1*v(i,0);
+      fdrag[1] = gamma1*v(i,1);
+      fdrag[2] = gamma1*v(i,2);
+      if (v(i,0) == 0.0) fran[0] = 0.0;
+      if (v(i,1) == 0.0) fran[1] = 0.0;
+      if (v(i,2) == 0.0) fran[2] = 0.0;
+    } else {
+      fdrag[0] = gamma1*v(i,0);
+      fdrag[1] = gamma1*v(i,1);
+      fdrag[2] = gamma1*v(i,2);
+    }
+
+    if (Tp_GJF) {
+      d_lv(i,0) = gjfsib*v(i,0);
+      d_lv(i,1) = gjfsib*v(i,1);
+      d_lv(i,2) = gjfsib*v(i,2);
+
+      fswap = 0.5*(fran[0]+d_franprev(i,0));
+      d_franprev(i,0) = fran[0];
+      fran[0] = fswap;
+      fswap = 0.5*(fran[1]+d_franprev(i,1));
+      d_franprev(i,1) = fran[1];
+      fran[1] = fswap;
+      fswap = 0.5*(fran[2]+d_franprev(i,2));
+      d_franprev(i,2) = fran[2];
+      fran[2] = fswap;
+
+      fdrag[0] *= gjfa;
+      fdrag[1] *= gjfa;
+      fdrag[2] *= gjfa;
+      fran[0] *= gjfa;
+      fran[1] *= gjfa;
+      fran[2] *= gjfa;
+      f(i,0) *= gjfa;
+      f(i,1) *= gjfa;
+      f(i,2) *= gjfa;
+    }
+
+    f(i,0) += fdrag[0] + fran[0];
+    f(i,1) += fdrag[1] + fran[1];
+    f(i,2) += fdrag[2] + fran[2];
+
+    if (Tp_TALLY) {
+      if (Tp_GJF){
+        fdrag[0] = gamma1*d_lv(i,0)/gjfsib/gjfsib;
+        fdrag[1] = gamma1*d_lv(i,1)/gjfsib/gjfsib;
+        fdrag[2] = gamma1*d_lv(i,2)/gjfsib/gjfsib;
+        fswap = (2*fran[0]/gjfa - d_franprev(i,0))/gjfsib;
+        fran[0] = fswap;
+        fswap = (2*fran[1]/gjfa - d_franprev(i,1))/gjfsib;
+        fran[1] = fswap;
+        fswap = (2*fran[2]/gjfa - d_franprev(i,2))/gjfsib;
+        fran[2] = fswap;
+      }
+      d_flangevin(i,0) = fdrag[0] + fran[0];
+      d_flangevin(i,1) = fdrag[1] + fran[1];
+      d_flangevin(i,2) = fdrag[2] + fran[2];
+    }
+
+    if (Tp_ZERO) {
+      fsum.fx = fran[0];
+      fsum.fy = fran[1];
+      fsum.fz = fran[2];
+    }
+    rand_pool.free_state(rand_gen);
+  }
+
+  return fsum;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixLangevinKokkos<DeviceType>::zero_force_item(int i) const
+{
+  if (mask[i] & groupbit) {
+    f(i,0) -= d_fsumall[0];
+    f(i,1) -= d_fsumall[1];
+    f(i,2) -= d_fsumall[2];
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   set current t_target and t_sqrt
+   ------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::compute_target()
+{
+  atomKK->sync(Host, MASK_MASK);
+  mask = atomKK->k_mask.template view<DeviceType>();
+  int nlocal = atomKK->nlocal;
+
+  double delta = update->ntimestep - update->beginstep;
+  if (delta != 0.0) delta /= update->endstep - update->beginstep;
+
+  // if variable temp, evaluate variable, wrap with clear/add
+  // reallocate tforce array if necessary
+
+  if (tstyle == CONSTANT) {
+    t_target = t_start + delta * (t_stop-t_start);
+    tsqrt = sqrt(t_target);
+  } else {
+    modify->clearstep_compute();
+    if (tstyle == EQUAL) {
+      t_target = input->variable->compute_equal(tvar);
+      if (t_target < 0.0)
+        error->one(FLERR,"Fix langevin variable returned negative temperature");
+      tsqrt = sqrt(t_target);
+    } else {
+      if (atom->nmax > maxatom2) {
+        maxatom2 = atom->nmax;
+        memoryKK->destroy_kokkos(k_tforce,tforce);
+        memoryKK->create_kokkos(k_tforce,tforce,maxatom2,"langevin:tforce");
+        d_tforce = k_tforce.template view<DeviceType>();
+        h_tforce = k_tforce.template view<LMPHostType>();
+      }
+      input->variable->compute_atom(tvar,igroup,tforce,1,0); // tforce is modified on host
+      k_tforce.template modify<LMPHostType>();
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit)
+          if (h_tforce[i] < 0.0)
+            error->one(FLERR,
+                       "Fix langevin variable returned negative temperature");
+    }
+    modify->addstep_compute(update->ntimestep + 1);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::reset_dt()
+{
+  if (atomKK->mass) {
+    for (int i = 1; i <= atomKK->ntypes; i++) {
+      h_gfactor2[i] = sqrt(atomKK->mass[i]) *
+        sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+        force->ftm2v;
+      h_gfactor2[i] *= 1.0/sqrt(h_ratio[i]);
+    }
+    k_gfactor2.template modify<LMPHostType>();
+  }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+double FixLangevinKokkos<DeviceType>::compute_scalar()
+{
+  if (!tallyflag || flangevin == NULL) return 0.0;
+
+  v = atomKK->k_v.template view<DeviceType>();
+  mask = atomKK->k_mask.template view<DeviceType>();
+
+  // capture the very first energy transfer to thermal reservoir
+
+  if (update->ntimestep == update->beginstep) {
+    energy_onestep = 0.0;
+    atomKK->sync(execution_space,V_MASK | MASK_MASK);
+    int nlocal = atomKK->nlocal;
+    k_flangevin.template sync<DeviceType>();
+    FixLangevinKokkosTallyEnergyFunctor<DeviceType> scalar_functor(this);
+    Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep);
+    energy = 0.5*energy_onestep*update->dt;
+  }
+
+  // convert midstep energy back to previous fullstep energy
+  double energy_me = energy - 0.5*energy_onestep*update->dt;
+  double energy_all;
+  MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+  return -energy_all;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double FixLangevinKokkos<DeviceType>::compute_energy_item(int i) const
+{
+  double energy;
+  if (mask[i] & groupbit)
+    energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) +
+      d_flangevin(i,2)*v(i,2);
+  return energy;
+}
+
+/* ----------------------------------------------------------------------
+   tally energy transfer to thermal reservoir
+   ------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::end_of_step()
+{
+  if (!tallyflag && !gjfflag) return;
+
+  v = atomKK->k_v.template view<DeviceType>();
+  f = atomKK->k_f.template view<DeviceType>();
+  mask = atomKK->k_mask.template view<DeviceType>();
+
+  atomKK->sync(execution_space,V_MASK | MASK_MASK);
+  int nlocal = atomKK->nlocal;
+
+  energy_onestep = 0.0;
+
+  k_flangevin.template sync<DeviceType>();
+  FixLangevinKokkosTallyEnergyFunctor<DeviceType> tally_functor(this);
+  Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep);
+
+  if (gjfflag){
+    if (rmass.data()) {
+      FixLangevinKokkosEndOfStepFunctor<DeviceType,1> functor(this);
+      Kokkos::parallel_for(nlocal,functor);
+    } else {
+      mass = atomKK->k_mass.view<DeviceType>();
+      FixLangevinKokkosEndOfStepFunctor<DeviceType,0> functor(this);
+      Kokkos::parallel_for(nlocal,functor);
+    }
+  }
+
+  energy += energy_onestep*update->dt;
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixLangevinKokkos<DeviceType>::end_of_step_item(int i) const {
+  double tmp[3];
+  if (mask[i] & groupbit) {
+    const double dtfm = force->ftm2v * 0.5 * dt / mass[type[i]];
+    tmp[0] = v(i,0);
+    tmp[1] = v(i,1);
+    tmp[2] = v(i,2);
+    if (!fsflag){
+      v(i,0) = d_lv(i,0);
+      v(i,1) = d_lv(i,1);
+      v(i,2) = d_lv(i,2);
+    } else {
+      v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0);
+      v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,1)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1);
+      v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,2)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2);
+    }
+    d_lv(i,0) = tmp[0];
+    d_lv(i,1) = tmp[1];
+    d_lv(i,2) = tmp[2];
+  }
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixLangevinKokkos<DeviceType>::end_of_step_rmass_item(int i) const
+{
+  double tmp[3];
+  if (mask[i] & groupbit) {
+    const double dtfm = force->ftm2v * 0.5 * dt / rmass[i];
+    tmp[0] = v(i,0);
+    tmp[1] = v(i,1);
+    tmp[2] = v(i,2);
+    if (!fsflag){
+      v(i,0) = d_lv(i,0);
+      v(i,1) = d_lv(i,1);
+      v(i,2) = d_lv(i,2);
+    } else {
+      v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0);
+      v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,1) - d_franprev(i,1)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1);
+      v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) +
+                dtfm * 0.5 * (gjfsib * d_flangevin(i,2) - d_franprev(i,2)) +
+                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2);
+    }
+    d_lv(i,0) = tmp[0];
+    d_lv(i,1) = tmp[1];
+    d_lv(i,2) = tmp[2];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based array
+   ------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int delflag)
+{
+  h_franprev(j,0) = h_franprev(i,0);
+  h_franprev(j,1) = h_franprev(i,1);
+  h_franprev(j,2) = h_franprev(i,2);
+  h_lv(j,0) = h_lv(i,0);
+  h_lv(j,1) = h_lv(i,1);
+  h_lv(j,2) = h_lv(i,2);
+
+  k_franprev.template modify<LMPHostType>();
+  k_lv.template modify<LMPHostType>();
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixLangevinKokkos<DeviceType>::cleanup_copy()
+{
+  random = NULL;
+  tstr = NULL;
+  gfactor1 = NULL;
+  gfactor2 = NULL;
+  ratio = NULL;
+  id_temp = NULL;
+  flangevin = NULL;
+  tforce = NULL;
+  gjfflag = 0;
+  franprev = NULL;
+  lv = NULL;
+  id = style = NULL;
+  vatom = NULL;
+}
+
+namespace LAMMPS_NS {
+template class FixLangevinKokkos<LMPDeviceType>;
+#ifdef KOKKOS_ENABLE_CUDA
+template class FixLangevinKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/fix_langevin_kokkos.h b/fix_langevin_kokkos.h
new file mode 100644
index 0000000000..a6d467dfd7
--- /dev/null
+++ b/fix_langevin_kokkos.h
@@ -0,0 +1,293 @@
+/* -*- 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 FIX_CLASS
+
+FixStyle(langevin/kk,FixLangevinKokkos<LMPDeviceType>)
+FixStyle(langevin/kk/device,FixLangevinKokkos<LMPDeviceType>)
+FixStyle(langevin/kk/host,FixLangevinKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_FIX_LANGEVIN_KOKKOS_H
+#define LMP_FIX_LANGEVIN_KOKKOS_H
+
+#include "fix_langevin.h"
+#include "kokkos_type.h"
+#include "Kokkos_Random.hpp"
+#include "comm_kokkos.h"
+
+namespace LAMMPS_NS {
+
+  struct s_FSUM {
+    double fx, fy, fz;
+    KOKKOS_INLINE_FUNCTION
+    s_FSUM() {
+      fx = fy = fz = 0.0;
+    }
+    KOKKOS_INLINE_FUNCTION
+    s_FSUM& operator+=(const s_FSUM &rhs){
+      fx += rhs.fx;
+      fy += rhs.fy;
+      fz += rhs.fz;
+      return *this;
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    volatile s_FSUM& operator+=(const volatile s_FSUM &rhs) volatile {
+      fx += rhs.fx;
+      fy += rhs.fy;
+      fz += rhs.fz;
+      return *this;
+    }
+  };
+  typedef s_FSUM FSUM;
+
+  template<class DeviceType>
+    class FixLangevinKokkos;
+
+  template <class DeviceType>
+  class FixLangevinKokkosInitialIntegrateFunctor;
+
+  template<class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
+    int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
+    class FixLangevinKokkosPostForceFunctor;
+
+  template<class DeviceType> class FixLangevinKokkosZeroForceFunctor;
+
+  template<class DeviceType> class FixLangevinKokkosTallyEnergyFunctor;
+
+  template<class DeviceType>
+    class FixLangevinKokkos : public FixLangevin {
+  public:
+    FixLangevinKokkos(class LAMMPS *, int, char **);
+    ~FixLangevinKokkos();
+
+    void cleanup_copy();
+    void init();
+    void initial_integrate(int);
+    void post_force(int);
+    void reset_dt();
+    void grow_arrays(int);
+    void copy_arrays(int i, int j, int delflag);
+    double compute_scalar();
+    void end_of_step();
+
+    KOKKOS_INLINE_FUNCTION
+      void initial_integrate_item(int) const;
+
+    KOKKOS_INLINE_FUNCTION
+      void initial_integrate_rmass_item(int) const;
+
+    template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
+      int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
+      KOKKOS_INLINE_FUNCTION
+      FSUM post_force_item(int) const;
+
+    KOKKOS_INLINE_FUNCTION
+      void zero_force_item(int) const;
+
+    KOKKOS_INLINE_FUNCTION
+      double compute_energy_item(int) const;
+
+    KOKKOS_INLINE_FUNCTION
+      void end_of_step_item(int) const;
+
+    KOKKOS_INLINE_FUNCTION
+      void end_of_step_rmass_item(int) const;
+
+  private:
+    class CommKokkos *commKK;
+
+    typename ArrayTypes<DeviceType>::t_float_1d rmass;
+    typename ArrayTypes<DeviceType>::t_float_1d mass;
+    typename ArrayTypes<DeviceType>::tdual_double_2d k_franprev;
+    typename ArrayTypes<DeviceType>::t_double_2d d_franprev;
+    HAT::t_double_2d h_franprev;
+
+    typename ArrayTypes<DeviceType>::tdual_double_2d k_lv;
+    typename ArrayTypes<DeviceType>::t_double_2d d_lv;
+    HAT::t_double_2d h_lv;
+
+    typename ArrayTypes<DeviceType>::tdual_double_2d k_flangevin;
+    typename ArrayTypes<DeviceType>::t_double_2d d_flangevin;
+    HAT::t_double_2d h_flangevin;
+
+    typename ArrayTypes<DeviceType>::tdual_double_1d k_tforce;
+    typename ArrayTypes<DeviceType>::t_double_1d d_tforce;
+    HAT::t_double_1d h_tforce;
+
+    typename ArrayTypes<DeviceType>::t_v_array v;
+    typename ArrayTypes<DeviceType>::t_f_array f;
+    typename ArrayTypes<DeviceType>::t_int_1d type;
+    typename ArrayTypes<DeviceType>::t_int_1d mask;
+
+    typename ArrayTypes<DeviceType>::tdual_double_1d k_gfactor1, k_gfactor2, k_ratio;
+    typename ArrayTypes<DeviceType>::t_double_1d d_gfactor1, d_gfactor2, d_ratio;
+    HAT::t_double_1d h_gfactor1, h_gfactor2, h_ratio;
+
+    typedef Kokkos::DualView<double[3], DeviceType>
+      tdual_double_1d_3n;
+    tdual_double_1d_3n k_fsumall;
+    typename tdual_double_1d_3n::t_dev d_fsumall;
+    typename tdual_double_1d_3n::t_host h_fsumall;
+
+    double boltz,dt,mvv2e,ftm2v,fran_prop_const;
+
+    void compute_target();
+
+    Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
+    typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
+
+  };
+
+  template <class DeviceType>
+  struct FixLangevinKokkosInitialIntegrateFunctor  {
+    typedef DeviceType  device_type ;
+    FixLangevinKokkos<DeviceType> c;
+
+  FixLangevinKokkosInitialIntegrateFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
+    c(*c_ptr) {c.cleanup_copy();};
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()(const int i) const {
+      c.initial_integrate_item(i);
+    }
+  };
+
+
+  template <class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
+    int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
+    struct FixLangevinKokkosPostForceFunctor {
+
+      typedef DeviceType  device_type;
+      typedef FSUM value_type;
+      FixLangevinKokkos<DeviceType> c;
+
+    FixLangevinKokkosPostForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
+      c(*c_ptr) {}
+      ~FixLangevinKokkosPostForceFunctor(){c.cleanup_copy();}
+
+      KOKKOS_INLINE_FUNCTION
+      void operator()(const int i) const {
+        c.template post_force_item<Tp_TSTYLEATOM,Tp_GJF, Tp_TALLY,
+          Tp_BIAS,Tp_RMASS,Tp_ZERO>(i);
+      }
+
+      KOKKOS_INLINE_FUNCTION
+      void operator()(const int i, value_type &fsum) const {
+
+        fsum += c.template post_force_item<Tp_TSTYLEATOM,Tp_GJF, Tp_TALLY,
+          Tp_BIAS,Tp_RMASS,Tp_ZERO>(i);
+      }
+
+      KOKKOS_INLINE_FUNCTION
+      static void init(volatile value_type &update) {
+        update.fx = 0.0;
+        update.fy = 0.0;
+        update.fz = 0.0;
+      }
+      KOKKOS_INLINE_FUNCTION
+      static void join(volatile value_type &update,
+                       const volatile value_type &source) {
+        update.fx += source.fx;
+        update.fy += source.fy;
+        update.fz += source.fz;
+      }
+
+    };
+
+  template <class DeviceType>
+    struct FixLangevinKokkosZeroForceFunctor {
+      typedef DeviceType  device_type ;
+      FixLangevinKokkos<DeviceType> c;
+
+    FixLangevinKokkosZeroForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
+      c(*c_ptr) {c.cleanup_copy();}
+
+      KOKKOS_INLINE_FUNCTION
+      void operator()(const int i) const {
+        c.zero_force_item(i);
+      }
+    };
+
+  template<class DeviceType>
+    struct FixLangevinKokkosTallyEnergyFunctor {
+      typedef DeviceType  device_type ;
+      FixLangevinKokkos<DeviceType> c;
+      typedef double value_type;
+    FixLangevinKokkosTallyEnergyFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
+      c(*c_ptr) {c.cleanup_copy();}
+
+      KOKKOS_INLINE_FUNCTION
+      void operator()(const int i, value_type &energy) const {
+        energy += c.compute_energy_item(i);
+      }
+      KOKKOS_INLINE_FUNCTION
+      static void init(volatile value_type &update) {
+        update = 0.0;
+      }
+      KOKKOS_INLINE_FUNCTION
+      static void join(volatile value_type &update,
+                       const volatile value_type &source) {
+        update += source;
+      }
+    };
+
+  template <class DeviceType, int RMass>
+  struct FixLangevinKokkosEndOfStepFunctor {
+    typedef DeviceType  device_type ;
+    FixLangevinKokkos<DeviceType> c;
+
+    FixLangevinKokkosEndOfStepFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
+      c(*c_ptr) {c.cleanup_copy();}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()(const int i) const {
+      if (RMass) c.end_of_step_rmass_item(i);
+      else c.end_of_step_item(i);
+    }
+  };
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Fix langevin omega is not yet implemented with kokkos
+
+This option is not yet available.
+
+E: Fix langevin angmom is not yet implemented with kokkos
+
+This option is not yet available.
+
+E: Cannot zero Langevin force of 0 atoms
+
+The group has zero atoms, so you cannot request its force
+be zeroed.
+
+E: Fix langevin variable returned negative temperature
+
+Self-explanatory.
+
+E: Fix langevin gjf with tbias is not yet implemented with kokkos
+
+This option is not yet available.
+
+W: Fix langevin gjf using random gaussians is not implemented with kokkos
+
+This will most likely cause errors in kinetic fluctuations.
+
+*/
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 25b4f83c37..2d58f67a99 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -23,6 +23,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <utils.h>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
@@ -53,7 +54,7 @@ enum{CONSTANT,EQUAL,ATOM};
 FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL),
-  flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), lv(NULL)
+  flangevin(NULL), tforce(NULL), franprev(NULL), lv(NULL), id_temp(NULL), random(NULL)
 {
   if (narg < 7) error->all(FLERR,"Illegal fix langevin command");
 
@@ -232,7 +233,7 @@ void FixLangevin::init()
     int flag = 0;
     for (int i = 0; i < modify->nfix; i++) {
       if (strcmp(id,modify->fix[i]->id) == 0) before = 0;
-      else if ((modify->fmask[i] && strcmp(modify->fix[i]->style,"nve")==0) && before) flag = 1;
+      else if ((modify->fmask[i] && utils::strmatch(modify->fix[i]->style,"^nve")) && before) flag = 1;
     }
     if (flag && comm->me == 0)
       error->all(FLERR,"Fix langevin gjf should come before fix nve");
@@ -287,13 +288,13 @@ void FixLangevin::init()
   if (!atom->rmass) {
     for (int i = 1; i <= atom->ntypes; i++) {
       gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v;
-      if (!gjfflag)
+      if (gjfflag)
         gfactor2[i] = sqrt(atom->mass[i]) *
-                    sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+                    sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
                     force->ftm2v;
       else
         gfactor2[i] = sqrt(atom->mass[i]) *
-                    sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
+                    sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
                     force->ftm2v;
       gfactor1[i] *= 1.0/ratio[i];
       gfactor2[i] *= 1.0/sqrt(ratio[i]);
@@ -306,7 +307,7 @@ void FixLangevin::init()
   if (strstr(update->integrate_style,"respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
-  if (strstr(update->integrate_style,"respa") && gjfflag)
+  if (utils::strmatch(update->integrate_style,"^respa") && gjfflag)
     error->all(FLERR,"Fix langevin gjf and respa are not compatible");
 
   if (gjfflag) gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period);
@@ -643,10 +644,10 @@ void FixLangevin::post_force_templated()
       if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]);
       if (Tp_RMASS) {
         gamma1 = -rmass[i] / t_period / ftm2v;
-        if (!Tp_GJF)
-          gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
-        else
+        if (Tp_GJF)
           gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
+        else
+          gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
         gamma1 *= 1.0/ratio[type[i]];
         gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
       } else {
@@ -654,16 +655,16 @@ void FixLangevin::post_force_templated()
         gamma2 = gfactor2[type[i]] * tsqrt;
       }
 
-      if (!Tp_GJF){
-        fran[0] = gamma2*(random->uniform()-0.5);
-        fran[1] = gamma2*(random->uniform()-0.5);
-        fran[2] = gamma2*(random->uniform()-0.5);
-      }
-      else{
+      if (Tp_GJF){
         fran[0] = gamma2*random->gaussian();
         fran[1] = gamma2*random->gaussian();
         fran[2] = gamma2*random->gaussian();
       }
+      else{
+        fran[0] = gamma2*(random->uniform()-0.5);
+        fran[1] = gamma2*(random->uniform()-0.5);
+        fran[2] = gamma2*(random->uniform()-0.5);
+      }
 
       if (Tp_BIAS) {
         temperature->remove_bias(i,v[i]);
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 3ffccb3be1..349a9d2dd9 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -142,7 +142,7 @@ The compute ID assigned to the fix must compute temperature.
 
 E: Fix langevin gjf cannot have period equal to dt/2
 
-If the period is equal to dt/2 then division by zero can happen.
+If the period is equal to dt/2 then division by zero will happen.
 
 E: Fix langevin gjf should come before fix nve
 

From 0366a5aae9b00db923ed7eb6ab6c84a146aebc03 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Sat, 14 Sep 2019 00:13:05 -0700
Subject: [PATCH 129/237] Fix langevin changed <utils.h> to utils.h

---
 doc/src/fix_langevin.txt | 4 +++-
 src/fix_langevin.cpp     | 2 +-
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index 203ff2298c..8dd143bdb7 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -327,7 +327,9 @@ This fix can ramp its target temperature over multiple runs, using the
 
 This fix is not invoked during "energy minimization"_minimize.html.
 
-[Restrictions:] For {gjf} do not choose damp=dt/2. {gjf} is not compatible
+[Restrictions:]
+
+For {gjf} do not choose damp=dt/2. {gjf} is not compatible
 with run_style respa. 
 
 [Related commands:]
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 2d58f67a99..cd77883c76 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -23,7 +23,6 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include <utils.h>
 #include "math_extra.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
@@ -39,6 +38,7 @@
 #include "memory.h"
 #include "error.h"
 #include "group.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;

From c1eff7d5761f9f54536066d8912a4416d3c8c7fa Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Sat, 14 Sep 2019 11:02:42 -0700
Subject: [PATCH 130/237] fix misplaced fix_langevin_kokkos

---
 fix_langevin_kokkos.cpp            | 916 -----------------------------
 fix_langevin_kokkos.h              | 293 ---------
 src/KOKKOS/fix_langevin_kokkos.cpp |  16 +-
 src/KOKKOS/fix_langevin_kokkos.h   |   8 +
 4 files changed, 13 insertions(+), 1220 deletions(-)
 delete mode 100644 fix_langevin_kokkos.cpp
 delete mode 100644 fix_langevin_kokkos.h

diff --git a/fix_langevin_kokkos.cpp b/fix_langevin_kokkos.cpp
deleted file mode 100644
index 0618631581..0000000000
--- a/fix_langevin_kokkos.cpp
+++ /dev/null
@@ -1,916 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-   ------------------------------------------------------------------------- */
-
-#include "fix_langevin_kokkos.h"
-#include <cmath>
-#include "atom_masks.h"
-#include "atom_kokkos.h"
-#include "force.h"
-#include "group.h"
-#include "update.h"
-#include "error.h"
-#include "memory_kokkos.h"
-#include "compute.h"
-#include "comm.h"
-#include "modify.h"
-#include "input.h"
-#include "region.h"
-#include "variable.h"
-
-using namespace LAMMPS_NS;
-using namespace FixConst;
-
-enum{NOBIAS,BIAS};
-enum{CONSTANT,EQUAL,ATOM};
-#define SINERTIA 0.4          // moment of inertia prefactor for sphere
-#define EINERTIA 0.2          // moment of inertia prefactor for ellipsoid
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **arg) :
-  FixLangevin(lmp, narg, arg),rand_pool(seed + comm->me)
-{
-  kokkosable = 1;
-  atomKK = (AtomKokkos *) atom;
-  int ntypes = atomKK->ntypes;
-
-  // allocate per-type arrays for force prefactors
-  memoryKK->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1");
-  memoryKK->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2");
-  memoryKK->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio");
-  d_gfactor1 = k_gfactor1.template view<DeviceType>();
-  h_gfactor1 = k_gfactor1.template view<LMPHostType>();
-  d_gfactor2 = k_gfactor2.template view<DeviceType>();
-  h_gfactor2 = k_gfactor2.template view<LMPHostType>();
-  d_ratio = k_ratio.template view<DeviceType>();
-  h_ratio = k_ratio.template view<LMPHostType>();
-
-  // optional args
-  for (int i = 1; i <= ntypes; i++) ratio[i] = 1.0;
-  k_ratio.template modify<LMPHostType>();
-
-  if(gjfflag){
-    grow_arrays(atomKK->nmax);
-    atom->add_callback(0);
-    // initialize franprev to zero
-    for (int i = 0; i < atomKK->nlocal; i++) {
-      franprev[i][0] = 0.0;
-      franprev[i][1] = 0.0;
-      franprev[i][2] = 0.0;
-      lv[i][0] = 0.0;
-      lv[i][1] = 0.0;
-      lv[i][2] = 0.0;
-    }
-    k_franprev.template modify<LMPHostType>();
-    k_lv.template modify<LMPHostType>();
-  }
-  if(zeroflag){
-    k_fsumall = tdual_double_1d_3n("langevin:fsumall");
-    h_fsumall = k_fsumall.template view<LMPHostType>();
-    d_fsumall = k_fsumall.template view<DeviceType>();
-  }
-
-  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read =  V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
-  datamask_modify = F_MASK;
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-FixLangevinKokkos<DeviceType>::~FixLangevinKokkos()
-{
-  memoryKK->destroy_kokkos(k_gfactor1,gfactor1);
-  memoryKK->destroy_kokkos(k_gfactor2,gfactor2);
-  memoryKK->destroy_kokkos(k_ratio,ratio);
-  memoryKK->destroy_kokkos(k_flangevin,flangevin);
-  if(gjfflag) memoryKK->destroy_kokkos(k_franprev,franprev);
-  if(gjfflag) memoryKK->destroy_kokkos(k_lv,lv);
-  memoryKK->destroy_kokkos(k_tforce,tforce);
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::init()
-{
-  FixLangevin::init();
-  if(oflag)
-    error->all(FLERR,"Fix langevin omega is not yet implemented with kokkos");
-  if(ascale)
-    error->all(FLERR,"Fix langevin angmom is not yet implemented with kokkos");
-  if(gjfflag && tbiasflag)
-    error->all(FLERR,"Fix langevin gjf + tbias is not yet implemented with kokkos");
-  if(gjfflag && tbiasflag)
-    error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians");
-
-  // prefactors are modified in the init
-  k_gfactor1.template modify<LMPHostType>();
-  k_gfactor2.template modify<LMPHostType>();
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax)
-{
-  memoryKK->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev");
-  d_franprev = k_franprev.template view<DeviceType>();
-  h_franprev = k_franprev.template view<LMPHostType>();
-  memoryKK->grow_kokkos(k_lv,lv,nmax,3,"langevin:lv");
-  d_lv = k_lv.template view<DeviceType>();
-  h_lv = k_lv.template view<LMPHostType>();
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::initial_integrate(int vflag)
-{
-  atomKK->sync(execution_space,datamask_read);
-  atomKK->modified(execution_space,datamask_modify);
-
-  v = atomKK->k_v.view<DeviceType>();
-  f = atomKK->k_f.view<DeviceType>();
-  int nlocal = atomKK->nlocal;
-  if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
-
-  FixLangevinKokkosInitialIntegrateFunctor<DeviceType> functor(this);
-  Kokkos::parallel_for(nlocal,functor);
-}
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void FixLangevinKokkos<DeviceType>::initial_integrate_item(int i) const
-{
-  if (mask[i] & groupbit) {
-    f(i,0) /= gjfa;
-    f(i,1) /= gjfa;
-    f(i,2) /= gjfa;
-    v(i,0) = d_lv(i,0);
-    v(i,1) = d_lv(i,1);
-    v(i,2) = d_lv(i,2);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::post_force(int vflag)
-{
-  // sync the device views which might have been modified on host
-  atomKK->sync(execution_space,datamask_read);
-  rmass = atomKK->k_rmass.view<DeviceType>();
-  f = atomKK->k_f.template view<DeviceType>();
-  v = atomKK->k_v.template view<DeviceType>();
-  type = atomKK->k_type.template view<DeviceType>();
-  mask = atomKK->k_mask.template view<DeviceType>();
-
-  k_gfactor1.template sync<DeviceType>();
-  k_gfactor2.template sync<DeviceType>();
-  k_ratio.template sync<DeviceType>();
-  if(gjfflag) k_franprev.template sync<DeviceType>();
-  if(gjfflag) k_lv.template sync<DeviceType>();
-
-  boltz = force->boltz;
-  dt = update->dt;
-  mvv2e = force->mvv2e;
-  ftm2v = force->ftm2v;
-  fran_prop_const = sqrt(24.0*boltz/t_period/dt/mvv2e);
-
-  compute_target(); // modifies tforce vector, hence sync here
-  k_tforce.template sync<DeviceType>();
-
-  double fsum[3],fsumall[3];
-  bigint count;
-  int nlocal = atomKK->nlocal;
-
-  if (zeroflag) {
-    fsum[0] = fsum[1] = fsum[2] = 0.0;
-    count = group->count(igroup);
-    if (count == 0)
-      error->all(FLERR,"Cannot zero Langevin force of 0 atoms");
-  }
-
-  // reallocate flangevin if necessary
-  if (tallyflag) {
-    if (nlocal > maxatom1) {
-      memoryKK->destroy_kokkos(k_flangevin,flangevin);
-      maxatom1 = atomKK->nmax;
-      memoryKK->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin");
-      d_flangevin = k_flangevin.template view<DeviceType>();
-      h_flangevin = k_flangevin.template view<LMPHostType>();
-    }
-  }
-
-  // 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);
-  }
-
-  // compute langevin force in parallel on the device
-  FSUM s_fsum;
-  if (tstyle == ATOM)
-    if (gjfflag)
-      if (tallyflag)
-        if (tbiasflag == BIAS)
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-        else
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-      else
-        if (tbiasflag == BIAS)
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-        else
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-    else
-      if (tallyflag)
-        if (tbiasflag == BIAS)
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-        else
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-      else
-        if (tbiasflag == BIAS)
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-        else
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-  else
-    if (gjfflag)
-      if (tallyflag)
-        if (tbiasflag == BIAS)
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-        else
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-      else
-        if (tbiasflag == BIAS)
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-        else
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-    else
-      if (tallyflag)
-        if (tbiasflag == BIAS)
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-        else
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-      else
-        if (tbiasflag == BIAS)
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-        else
-          if (rmass.data())
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-          else
-            if (zeroflag) {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,1> post_functor(this);
-              Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
-            } else {
-              FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,0> post_functor(this);
-              Kokkos::parallel_for(nlocal,post_functor);
-            }
-
-
-  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);
-  }
-
-  // set modify flags for the views modified in post_force functor
-  if (gjfflag) k_franprev.template modify<DeviceType>();
-  if (gjfflag) k_lv.template modify<DeviceType>();
-  if (tallyflag) k_flangevin.template modify<DeviceType>();
-
-  // set total force to zero
-  if (zeroflag) {
-    fsum[0] = s_fsum.fx; fsum[1] = s_fsum.fy; fsum[2] = s_fsum.fz;
-    MPI_Allreduce(fsum,fsumall,3,MPI_DOUBLE,MPI_SUM,world);
-    h_fsumall(0) = fsumall[0]/count;
-    h_fsumall(1) = fsumall[1]/count;
-    h_fsumall(2) = fsumall[2]/count;
-    k_fsumall.template modify<LMPHostType>();
-    k_fsumall.template sync<DeviceType>();
-    // set total force zero in parallel on the device
-    FixLangevinKokkosZeroForceFunctor<DeviceType> zero_functor(this);
-    Kokkos::parallel_for(nlocal,zero_functor);
-  }
-  // f is modified by both post_force and zero_force functors
-  atomKK->modified(execution_space,datamask_modify);
-
-  // thermostat omega and angmom
-  //  if (oflag) omega_thermostat();
-  //  if (ascale) angmom_thermostat();
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-         int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
-KOKKOS_INLINE_FUNCTION
-FSUM FixLangevinKokkos<DeviceType>::post_force_item(int i) const
-{
-  FSUM fsum;
-  double fdrag[3],fran[3];
-  double gamma1,gamma2;
-  double fswap;
-  double tsqrt_t = tsqrt;
-
-  if (mask[i] & groupbit) {
-    rand_type rand_gen = rand_pool.get_state();
-    if(Tp_TSTYLEATOM) tsqrt_t = sqrt(d_tforce[i]);
-    if(Tp_RMASS){
-      gamma1 = -rmass[i] / t_period / ftm2v;
-      gamma2 = sqrt(rmass[i]) * fran_prop_const / ftm2v;
-      gamma1 *= 1.0/d_ratio[type[i]];
-      gamma2 *= 1.0/sqrt(d_ratio[type[i]]) * tsqrt_t;
-    } else {
-      gamma1 = d_gfactor1[type[i]];
-      gamma2 = d_gfactor2[type[i]] * tsqrt_t;
-    }
-
-    fran[0] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
-    fran[1] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
-    fran[2] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
-
-    if(Tp_BIAS){
-      fdrag[0] = gamma1*v(i,0);
-      fdrag[1] = gamma1*v(i,1);
-      fdrag[2] = gamma1*v(i,2);
-      if (v(i,0) == 0.0) fran[0] = 0.0;
-      if (v(i,1) == 0.0) fran[1] = 0.0;
-      if (v(i,2) == 0.0) fran[2] = 0.0;
-    } else {
-      fdrag[0] = gamma1*v(i,0);
-      fdrag[1] = gamma1*v(i,1);
-      fdrag[2] = gamma1*v(i,2);
-    }
-
-    if (Tp_GJF) {
-      d_lv(i,0) = gjfsib*v(i,0);
-      d_lv(i,1) = gjfsib*v(i,1);
-      d_lv(i,2) = gjfsib*v(i,2);
-
-      fswap = 0.5*(fran[0]+d_franprev(i,0));
-      d_franprev(i,0) = fran[0];
-      fran[0] = fswap;
-      fswap = 0.5*(fran[1]+d_franprev(i,1));
-      d_franprev(i,1) = fran[1];
-      fran[1] = fswap;
-      fswap = 0.5*(fran[2]+d_franprev(i,2));
-      d_franprev(i,2) = fran[2];
-      fran[2] = fswap;
-
-      fdrag[0] *= gjfa;
-      fdrag[1] *= gjfa;
-      fdrag[2] *= gjfa;
-      fran[0] *= gjfa;
-      fran[1] *= gjfa;
-      fran[2] *= gjfa;
-      f(i,0) *= gjfa;
-      f(i,1) *= gjfa;
-      f(i,2) *= gjfa;
-    }
-
-    f(i,0) += fdrag[0] + fran[0];
-    f(i,1) += fdrag[1] + fran[1];
-    f(i,2) += fdrag[2] + fran[2];
-
-    if (Tp_TALLY) {
-      if (Tp_GJF){
-        fdrag[0] = gamma1*d_lv(i,0)/gjfsib/gjfsib;
-        fdrag[1] = gamma1*d_lv(i,1)/gjfsib/gjfsib;
-        fdrag[2] = gamma1*d_lv(i,2)/gjfsib/gjfsib;
-        fswap = (2*fran[0]/gjfa - d_franprev(i,0))/gjfsib;
-        fran[0] = fswap;
-        fswap = (2*fran[1]/gjfa - d_franprev(i,1))/gjfsib;
-        fran[1] = fswap;
-        fswap = (2*fran[2]/gjfa - d_franprev(i,2))/gjfsib;
-        fran[2] = fswap;
-      }
-      d_flangevin(i,0) = fdrag[0] + fran[0];
-      d_flangevin(i,1) = fdrag[1] + fran[1];
-      d_flangevin(i,2) = fdrag[2] + fran[2];
-    }
-
-    if (Tp_ZERO) {
-      fsum.fx = fran[0];
-      fsum.fy = fran[1];
-      fsum.fz = fran[2];
-    }
-    rand_pool.free_state(rand_gen);
-  }
-
-  return fsum;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void FixLangevinKokkos<DeviceType>::zero_force_item(int i) const
-{
-  if (mask[i] & groupbit) {
-    f(i,0) -= d_fsumall[0];
-    f(i,1) -= d_fsumall[1];
-    f(i,2) -= d_fsumall[2];
-  }
-
-}
-
-/* ----------------------------------------------------------------------
-   set current t_target and t_sqrt
-   ------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::compute_target()
-{
-  atomKK->sync(Host, MASK_MASK);
-  mask = atomKK->k_mask.template view<DeviceType>();
-  int nlocal = atomKK->nlocal;
-
-  double delta = update->ntimestep - update->beginstep;
-  if (delta != 0.0) delta /= update->endstep - update->beginstep;
-
-  // if variable temp, evaluate variable, wrap with clear/add
-  // reallocate tforce array if necessary
-
-  if (tstyle == CONSTANT) {
-    t_target = t_start + delta * (t_stop-t_start);
-    tsqrt = sqrt(t_target);
-  } else {
-    modify->clearstep_compute();
-    if (tstyle == EQUAL) {
-      t_target = input->variable->compute_equal(tvar);
-      if (t_target < 0.0)
-        error->one(FLERR,"Fix langevin variable returned negative temperature");
-      tsqrt = sqrt(t_target);
-    } else {
-      if (atom->nmax > maxatom2) {
-        maxatom2 = atom->nmax;
-        memoryKK->destroy_kokkos(k_tforce,tforce);
-        memoryKK->create_kokkos(k_tforce,tforce,maxatom2,"langevin:tforce");
-        d_tforce = k_tforce.template view<DeviceType>();
-        h_tforce = k_tforce.template view<LMPHostType>();
-      }
-      input->variable->compute_atom(tvar,igroup,tforce,1,0); // tforce is modified on host
-      k_tforce.template modify<LMPHostType>();
-      for (int i = 0; i < nlocal; i++)
-        if (mask[i] & groupbit)
-          if (h_tforce[i] < 0.0)
-            error->one(FLERR,
-                       "Fix langevin variable returned negative temperature");
-    }
-    modify->addstep_compute(update->ntimestep + 1);
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::reset_dt()
-{
-  if (atomKK->mass) {
-    for (int i = 1; i <= atomKK->ntypes; i++) {
-      h_gfactor2[i] = sqrt(atomKK->mass[i]) *
-        sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
-        force->ftm2v;
-      h_gfactor2[i] *= 1.0/sqrt(h_ratio[i]);
-    }
-    k_gfactor2.template modify<LMPHostType>();
-  }
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-double FixLangevinKokkos<DeviceType>::compute_scalar()
-{
-  if (!tallyflag || flangevin == NULL) return 0.0;
-
-  v = atomKK->k_v.template view<DeviceType>();
-  mask = atomKK->k_mask.template view<DeviceType>();
-
-  // capture the very first energy transfer to thermal reservoir
-
-  if (update->ntimestep == update->beginstep) {
-    energy_onestep = 0.0;
-    atomKK->sync(execution_space,V_MASK | MASK_MASK);
-    int nlocal = atomKK->nlocal;
-    k_flangevin.template sync<DeviceType>();
-    FixLangevinKokkosTallyEnergyFunctor<DeviceType> scalar_functor(this);
-    Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep);
-    energy = 0.5*energy_onestep*update->dt;
-  }
-
-  // convert midstep energy back to previous fullstep energy
-  double energy_me = energy - 0.5*energy_onestep*update->dt;
-  double energy_all;
-  MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
-  return -energy_all;
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-double FixLangevinKokkos<DeviceType>::compute_energy_item(int i) const
-{
-  double energy;
-  if (mask[i] & groupbit)
-    energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) +
-      d_flangevin(i,2)*v(i,2);
-  return energy;
-}
-
-/* ----------------------------------------------------------------------
-   tally energy transfer to thermal reservoir
-   ------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::end_of_step()
-{
-  if (!tallyflag && !gjfflag) return;
-
-  v = atomKK->k_v.template view<DeviceType>();
-  f = atomKK->k_f.template view<DeviceType>();
-  mask = atomKK->k_mask.template view<DeviceType>();
-
-  atomKK->sync(execution_space,V_MASK | MASK_MASK);
-  int nlocal = atomKK->nlocal;
-
-  energy_onestep = 0.0;
-
-  k_flangevin.template sync<DeviceType>();
-  FixLangevinKokkosTallyEnergyFunctor<DeviceType> tally_functor(this);
-  Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep);
-
-  if (gjfflag){
-    if (rmass.data()) {
-      FixLangevinKokkosEndOfStepFunctor<DeviceType,1> functor(this);
-      Kokkos::parallel_for(nlocal,functor);
-    } else {
-      mass = atomKK->k_mass.view<DeviceType>();
-      FixLangevinKokkosEndOfStepFunctor<DeviceType,0> functor(this);
-      Kokkos::parallel_for(nlocal,functor);
-    }
-  }
-
-  energy += energy_onestep*update->dt;
-}
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void FixLangevinKokkos<DeviceType>::end_of_step_item(int i) const {
-  double tmp[3];
-  if (mask[i] & groupbit) {
-    const double dtfm = force->ftm2v * 0.5 * dt / mass[type[i]];
-    tmp[0] = v(i,0);
-    tmp[1] = v(i,1);
-    tmp[2] = v(i,2);
-    if (!fsflag){
-      v(i,0) = d_lv(i,0);
-      v(i,1) = d_lv(i,1);
-      v(i,2) = d_lv(i,2);
-    } else {
-      v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) +
-                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) +
-                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0);
-      v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) +
-                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,1)) +
-                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1);
-      v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) +
-                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,2)) +
-                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2);
-    }
-    d_lv(i,0) = tmp[0];
-    d_lv(i,1) = tmp[1];
-    d_lv(i,2) = tmp[2];
-  }
-}
-
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void FixLangevinKokkos<DeviceType>::end_of_step_rmass_item(int i) const
-{
-  double tmp[3];
-  if (mask[i] & groupbit) {
-    const double dtfm = force->ftm2v * 0.5 * dt / rmass[i];
-    tmp[0] = v(i,0);
-    tmp[1] = v(i,1);
-    tmp[2] = v(i,2);
-    if (!fsflag){
-      v(i,0) = d_lv(i,0);
-      v(i,1) = d_lv(i,1);
-      v(i,2) = d_lv(i,2);
-    } else {
-      v(i,0) = 0.5 * gjfsib * gjfsib * (v(i,0) + dtfm * f(i,0) / gjfa) +
-                dtfm * 0.5 * (gjfsib * d_flangevin(i,0) - d_franprev(i,0)) +
-                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,0);
-      v(i,1) = 0.5 * gjfsib * gjfsib * (v(i,1) + dtfm * f(i,1) / gjfa) +
-                dtfm * 0.5 * (gjfsib * d_flangevin(i,1) - d_franprev(i,1)) +
-                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,1);
-      v(i,2) = 0.5 * gjfsib * gjfsib * (v(i,2) + dtfm * f(i,2) / gjfa) +
-                dtfm * 0.5 * (gjfsib * d_flangevin(i,2) - d_franprev(i,2)) +
-                (gjfsib * gjfa * 0.5 + dt * 0.25 / t_period / gjfsib) * d_lv(i,2);
-    }
-    d_lv(i,0) = tmp[0];
-    d_lv(i,1) = tmp[1];
-    d_lv(i,2) = tmp[2];
-  }
-}
-
-/* ----------------------------------------------------------------------
-   copy values within local atom-based array
-   ------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int delflag)
-{
-  h_franprev(j,0) = h_franprev(i,0);
-  h_franprev(j,1) = h_franprev(i,1);
-  h_franprev(j,2) = h_franprev(i,2);
-  h_lv(j,0) = h_lv(i,0);
-  h_lv(j,1) = h_lv(i,1);
-  h_lv(j,2) = h_lv(i,2);
-
-  k_franprev.template modify<LMPHostType>();
-  k_lv.template modify<LMPHostType>();
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-template<class DeviceType>
-void FixLangevinKokkos<DeviceType>::cleanup_copy()
-{
-  random = NULL;
-  tstr = NULL;
-  gfactor1 = NULL;
-  gfactor2 = NULL;
-  ratio = NULL;
-  id_temp = NULL;
-  flangevin = NULL;
-  tforce = NULL;
-  gjfflag = 0;
-  franprev = NULL;
-  lv = NULL;
-  id = style = NULL;
-  vatom = NULL;
-}
-
-namespace LAMMPS_NS {
-template class FixLangevinKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
-template class FixLangevinKokkos<LMPHostType>;
-#endif
-}
-
diff --git a/fix_langevin_kokkos.h b/fix_langevin_kokkos.h
deleted file mode 100644
index a6d467dfd7..0000000000
--- a/fix_langevin_kokkos.h
+++ /dev/null
@@ -1,293 +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 FIX_CLASS
-
-FixStyle(langevin/kk,FixLangevinKokkos<LMPDeviceType>)
-FixStyle(langevin/kk/device,FixLangevinKokkos<LMPDeviceType>)
-FixStyle(langevin/kk/host,FixLangevinKokkos<LMPHostType>)
-
-#else
-
-#ifndef LMP_FIX_LANGEVIN_KOKKOS_H
-#define LMP_FIX_LANGEVIN_KOKKOS_H
-
-#include "fix_langevin.h"
-#include "kokkos_type.h"
-#include "Kokkos_Random.hpp"
-#include "comm_kokkos.h"
-
-namespace LAMMPS_NS {
-
-  struct s_FSUM {
-    double fx, fy, fz;
-    KOKKOS_INLINE_FUNCTION
-    s_FSUM() {
-      fx = fy = fz = 0.0;
-    }
-    KOKKOS_INLINE_FUNCTION
-    s_FSUM& operator+=(const s_FSUM &rhs){
-      fx += rhs.fx;
-      fy += rhs.fy;
-      fz += rhs.fz;
-      return *this;
-    }
-
-    KOKKOS_INLINE_FUNCTION
-    volatile s_FSUM& operator+=(const volatile s_FSUM &rhs) volatile {
-      fx += rhs.fx;
-      fy += rhs.fy;
-      fz += rhs.fz;
-      return *this;
-    }
-  };
-  typedef s_FSUM FSUM;
-
-  template<class DeviceType>
-    class FixLangevinKokkos;
-
-  template <class DeviceType>
-  class FixLangevinKokkosInitialIntegrateFunctor;
-
-  template<class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-    int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
-    class FixLangevinKokkosPostForceFunctor;
-
-  template<class DeviceType> class FixLangevinKokkosZeroForceFunctor;
-
-  template<class DeviceType> class FixLangevinKokkosTallyEnergyFunctor;
-
-  template<class DeviceType>
-    class FixLangevinKokkos : public FixLangevin {
-  public:
-    FixLangevinKokkos(class LAMMPS *, int, char **);
-    ~FixLangevinKokkos();
-
-    void cleanup_copy();
-    void init();
-    void initial_integrate(int);
-    void post_force(int);
-    void reset_dt();
-    void grow_arrays(int);
-    void copy_arrays(int i, int j, int delflag);
-    double compute_scalar();
-    void end_of_step();
-
-    KOKKOS_INLINE_FUNCTION
-      void initial_integrate_item(int) const;
-
-    KOKKOS_INLINE_FUNCTION
-      void initial_integrate_rmass_item(int) const;
-
-    template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-      int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
-      KOKKOS_INLINE_FUNCTION
-      FSUM post_force_item(int) const;
-
-    KOKKOS_INLINE_FUNCTION
-      void zero_force_item(int) const;
-
-    KOKKOS_INLINE_FUNCTION
-      double compute_energy_item(int) const;
-
-    KOKKOS_INLINE_FUNCTION
-      void end_of_step_item(int) const;
-
-    KOKKOS_INLINE_FUNCTION
-      void end_of_step_rmass_item(int) const;
-
-  private:
-    class CommKokkos *commKK;
-
-    typename ArrayTypes<DeviceType>::t_float_1d rmass;
-    typename ArrayTypes<DeviceType>::t_float_1d mass;
-    typename ArrayTypes<DeviceType>::tdual_double_2d k_franprev;
-    typename ArrayTypes<DeviceType>::t_double_2d d_franprev;
-    HAT::t_double_2d h_franprev;
-
-    typename ArrayTypes<DeviceType>::tdual_double_2d k_lv;
-    typename ArrayTypes<DeviceType>::t_double_2d d_lv;
-    HAT::t_double_2d h_lv;
-
-    typename ArrayTypes<DeviceType>::tdual_double_2d k_flangevin;
-    typename ArrayTypes<DeviceType>::t_double_2d d_flangevin;
-    HAT::t_double_2d h_flangevin;
-
-    typename ArrayTypes<DeviceType>::tdual_double_1d k_tforce;
-    typename ArrayTypes<DeviceType>::t_double_1d d_tforce;
-    HAT::t_double_1d h_tforce;
-
-    typename ArrayTypes<DeviceType>::t_v_array v;
-    typename ArrayTypes<DeviceType>::t_f_array f;
-    typename ArrayTypes<DeviceType>::t_int_1d type;
-    typename ArrayTypes<DeviceType>::t_int_1d mask;
-
-    typename ArrayTypes<DeviceType>::tdual_double_1d k_gfactor1, k_gfactor2, k_ratio;
-    typename ArrayTypes<DeviceType>::t_double_1d d_gfactor1, d_gfactor2, d_ratio;
-    HAT::t_double_1d h_gfactor1, h_gfactor2, h_ratio;
-
-    typedef Kokkos::DualView<double[3], DeviceType>
-      tdual_double_1d_3n;
-    tdual_double_1d_3n k_fsumall;
-    typename tdual_double_1d_3n::t_dev d_fsumall;
-    typename tdual_double_1d_3n::t_host h_fsumall;
-
-    double boltz,dt,mvv2e,ftm2v,fran_prop_const;
-
-    void compute_target();
-
-    Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
-    typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
-
-  };
-
-  template <class DeviceType>
-  struct FixLangevinKokkosInitialIntegrateFunctor  {
-    typedef DeviceType  device_type ;
-    FixLangevinKokkos<DeviceType> c;
-
-  FixLangevinKokkosInitialIntegrateFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
-    c(*c_ptr) {c.cleanup_copy();};
-
-    KOKKOS_INLINE_FUNCTION
-    void operator()(const int i) const {
-      c.initial_integrate_item(i);
-    }
-  };
-
-
-  template <class DeviceType,int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-    int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
-    struct FixLangevinKokkosPostForceFunctor {
-
-      typedef DeviceType  device_type;
-      typedef FSUM value_type;
-      FixLangevinKokkos<DeviceType> c;
-
-    FixLangevinKokkosPostForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
-      c(*c_ptr) {}
-      ~FixLangevinKokkosPostForceFunctor(){c.cleanup_copy();}
-
-      KOKKOS_INLINE_FUNCTION
-      void operator()(const int i) const {
-        c.template post_force_item<Tp_TSTYLEATOM,Tp_GJF, Tp_TALLY,
-          Tp_BIAS,Tp_RMASS,Tp_ZERO>(i);
-      }
-
-      KOKKOS_INLINE_FUNCTION
-      void operator()(const int i, value_type &fsum) const {
-
-        fsum += c.template post_force_item<Tp_TSTYLEATOM,Tp_GJF, Tp_TALLY,
-          Tp_BIAS,Tp_RMASS,Tp_ZERO>(i);
-      }
-
-      KOKKOS_INLINE_FUNCTION
-      static void init(volatile value_type &update) {
-        update.fx = 0.0;
-        update.fy = 0.0;
-        update.fz = 0.0;
-      }
-      KOKKOS_INLINE_FUNCTION
-      static void join(volatile value_type &update,
-                       const volatile value_type &source) {
-        update.fx += source.fx;
-        update.fy += source.fy;
-        update.fz += source.fz;
-      }
-
-    };
-
-  template <class DeviceType>
-    struct FixLangevinKokkosZeroForceFunctor {
-      typedef DeviceType  device_type ;
-      FixLangevinKokkos<DeviceType> c;
-
-    FixLangevinKokkosZeroForceFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
-      c(*c_ptr) {c.cleanup_copy();}
-
-      KOKKOS_INLINE_FUNCTION
-      void operator()(const int i) const {
-        c.zero_force_item(i);
-      }
-    };
-
-  template<class DeviceType>
-    struct FixLangevinKokkosTallyEnergyFunctor {
-      typedef DeviceType  device_type ;
-      FixLangevinKokkos<DeviceType> c;
-      typedef double value_type;
-    FixLangevinKokkosTallyEnergyFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
-      c(*c_ptr) {c.cleanup_copy();}
-
-      KOKKOS_INLINE_FUNCTION
-      void operator()(const int i, value_type &energy) const {
-        energy += c.compute_energy_item(i);
-      }
-      KOKKOS_INLINE_FUNCTION
-      static void init(volatile value_type &update) {
-        update = 0.0;
-      }
-      KOKKOS_INLINE_FUNCTION
-      static void join(volatile value_type &update,
-                       const volatile value_type &source) {
-        update += source;
-      }
-    };
-
-  template <class DeviceType, int RMass>
-  struct FixLangevinKokkosEndOfStepFunctor {
-    typedef DeviceType  device_type ;
-    FixLangevinKokkos<DeviceType> c;
-
-    FixLangevinKokkosEndOfStepFunctor(FixLangevinKokkos<DeviceType>* c_ptr):
-      c(*c_ptr) {c.cleanup_copy();}
-
-    KOKKOS_INLINE_FUNCTION
-    void operator()(const int i) const {
-      if (RMass) c.end_of_step_rmass_item(i);
-      else c.end_of_step_item(i);
-    }
-  };
-}
-
-#endif
-#endif
-
-/* ERROR/WARNING messages:
-
-E: Fix langevin omega is not yet implemented with kokkos
-
-This option is not yet available.
-
-E: Fix langevin angmom is not yet implemented with kokkos
-
-This option is not yet available.
-
-E: Cannot zero Langevin force of 0 atoms
-
-The group has zero atoms, so you cannot request its force
-be zeroed.
-
-E: Fix langevin variable returned negative temperature
-
-Self-explanatory.
-
-E: Fix langevin gjf with tbias is not yet implemented with kokkos
-
-This option is not yet available.
-
-W: Fix langevin gjf using random gaussians is not implemented with kokkos
-
-This will most likely cause errors in kinetic fluctuations.
-
-*/
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 8ec51ffa71..0618631581 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -11,23 +11,20 @@
    See the README file in the top-level LAMMPS directory.
    ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-#include <cstring>
 #include "fix_langevin_kokkos.h"
+#include <cmath>
 #include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "force.h"
+#include "group.h"
 #include "update.h"
-#include "respa.h"
 #include "error.h"
 #include "memory_kokkos.h"
-#include "group.h"
-#include "random_mars.h"
 #include "compute.h"
 #include "comm.h"
 #include "modify.h"
 #include "input.h"
+#include "region.h"
 #include "variable.h"
 
 using namespace LAMMPS_NS;
@@ -117,8 +114,7 @@ void FixLangevinKokkos<DeviceType>::init()
   if(gjfflag && tbiasflag)
     error->all(FLERR,"Fix langevin gjf + tbias is not yet implemented with kokkos");
   if(gjfflag && tbiasflag)
-    error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians,"
-        " this may cause errors in kinetic fluctuations");
+    error->warning(FLERR,"Fix langevin gjf + kokkos is not implemented with random gaussians");
 
   // prefactors are modified in the init
   k_gfactor1.template modify<LMPHostType>();
@@ -138,9 +134,7 @@ void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax)
   h_lv = k_lv.template view<LMPHostType>();
 }
 
-/* ----------------------------------------------------------------------
-   allow for both per-type and per-atom mass
-------------------------------------------------------------------------- */
+/* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
 void FixLangevinKokkos<DeviceType>::initial_integrate(int vflag)
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index 4d27b34a7e..a6d467dfd7 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -282,4 +282,12 @@ E: Fix langevin variable returned negative temperature
 
 Self-explanatory.
 
+E: Fix langevin gjf with tbias is not yet implemented with kokkos
+
+This option is not yet available.
+
+W: Fix langevin gjf using random gaussians is not implemented with kokkos
+
+This will most likely cause errors in kinetic fluctuations.
+
 */

From 971f4763e3fbbba60ac8b0dcc494e171dea001ee Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 16 Sep 2019 16:36:50 -0700
Subject: [PATCH 131/237] removed text referencing removed graphs

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

diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index 8dd143bdb7..0aa65be0f5 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -260,7 +260,6 @@ recall that while the equilibrium statistics is appropriately sampled, the corre
 of the trajectories may not be for large time steps, as is the case for all thermostats.
 All thermostats provide good statistics and dynamics for small time steps.
 The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory.
-Results of simulations using the {gjf} option with both {vfull} and {vhalf} compared to
 other available thermostats are shown in the LAMMPS directory: examples/gjf.
 
 This updated implementation of the {gjf} thermostat includes the choice between

From 66ddcd86a31e85b0f4f569dd27a7911755857448 Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Tue, 17 Sep 2019 02:50:37 -0700
Subject: [PATCH 132/237] USER-INTEL: Explictly disabling G2S opts to improve
 lj/cut, eam, and dpd performance. Removing -fno-alias flag from Makefiles due
 to issues with 2019 compilers and adding explicit _noalias qualifier for some
 variables to compensate.

---
 src/MAKE/OPTIONS/Makefile.intel_cpu           |  2 +-
 src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi  |  2 +-
 src/MAKE/OPTIONS/Makefile.intel_cpu_mpich     |  2 +-
 src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi   |  2 +-
 src/MAKE/OPTIONS/Makefile.knl                 |  2 +-
 src/USER-INTEL/npair_full_bin_ghost_intel.cpp | 12 ++++++------
 src/USER-INTEL/npair_intel.cpp                | 10 +++++-----
 src/USER-INTEL/pair_dpd_intel.cpp             |  2 +-
 src/USER-INTEL/pair_eam_intel.cpp             | 10 +++++-----
 src/USER-INTEL/pair_lj_cut_intel.cpp          |  2 +-
 10 files changed, 23 insertions(+), 23 deletions(-)

diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu
index 831b16d854..c2691b8cdb 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu
@@ -9,7 +9,7 @@ SHELL = /bin/sh
 CC =		mpiicpc 
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
-CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
index 926518f354..90f5ff9e3d 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
@@ -9,7 +9,7 @@ SHELL = /bin/sh
 CC =		mpiicpc 
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
-CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
index 61934b69b4..21e481d377 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
@@ -9,7 +9,7 @@ SHELL = /bin/sh
 CC =		mpicxx -cxx=icc
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
-CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
index ee26443f7d..9cbb8e3344 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
@@ -10,7 +10,7 @@ export OMPI_CXX = icc
 CC =		mpicxx
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
-CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl
index 8e266a4fce..c8536a7258 100644
--- a/src/MAKE/OPTIONS/Makefile.knl
+++ b/src/MAKE/OPTIONS/Makefile.knl
@@ -8,7 +8,7 @@ SHELL = /bin/sh
 
 CC =		mpiicpc
 OPTFLAGS =      -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-qopenmp -qno-offload -fno-alias -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
index e1e09fd3da..00b032d495 100644
--- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
+++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
@@ -150,8 +150,8 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
   const int nlocal = atom->nlocal;
 
   #ifndef _LMP_INTEL_OFFLOAD
-  int * const mask = atom->mask;
-  tagint * const molecule = atom->molecule;
+  int * _noalias const mask = atom->mask;
+  tagint * _noalias const molecule = atom->molecule;
   #endif
 
   int moltemplate;
@@ -162,7 +162,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
                "Can't use moltemplate with npair style full/bin/ghost/intel.");
 
   int tnum;
-  int *overflow;
+  int * _noalias overflow;
   #ifdef _LMP_INTEL_OFFLOAD
   double *timer_compute;
   if (offload) {
@@ -200,7 +200,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
   const int mbinx = this->mbinx;
   const int mbiny = this->mbiny;
   const int mbinz = this->mbinz;
-  const int * const stencilxyz = &this->stencilxyz[0][0];
+  const int * _noalias const stencilxyz = &this->stencilxyz[0][0];
 
   int sb = 1;
   if (special_flag[1] == 0) {
@@ -295,7 +295,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
 
       int pack_offset = maxnbors;
       int ct = (ifrom + tid * 2) * maxnbors;
-      int *neighptr = intel_list + ct;
+      int * _noalias neighptr = intel_list + ct;
       const int obound = pack_offset + maxnbors * 2;
 
       const int toffs = tid * ncache_stride;
@@ -370,7 +370,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
 
         int n = maxnbors;
         int n2 = n * 2;
-        int *neighptr2 = neighptr;
+        int * _noalias neighptr2 = neighptr;
         const flt_t * _noalias cutsq;
         if (i < nlocal) cutsq = cutneighsq;
         else cutsq = cutneighghostsq;
diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp
index ad9ec6e7d3..a82d3f29e5 100644
--- a/src/USER-INTEL/npair_intel.cpp
+++ b/src/USER-INTEL/npair_intel.cpp
@@ -154,12 +154,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
   const int nlocal = atom->nlocal;
 
   #ifndef _LMP_INTEL_OFFLOAD
-  int * const mask = atom->mask;
-  tagint * const molecule = atom->molecule;
+  int * _noalias const mask = atom->mask;
+  tagint * _noalias const molecule = atom->molecule;
   #endif
 
   int tnum;
-  int *overflow;
+  int * _noalias overflow;
   #ifdef _LMP_INTEL_OFFLOAD
   double *timer_compute;
   if (offload) {
@@ -298,8 +298,8 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
       const int obound = maxnbors * 3;
       #endif
       int ct = (ifrom + tid * 2) * maxnbors;
-      int *neighptr = intel_list + ct;
-      int *neighptr2;
+      int * _noalias neighptr = intel_list + ct;
+      int * _noalias neighptr2;
       if (THREE) neighptr2 = neighptr;
 
       const int toffs = tid * ncache_stride;
diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp
index 4ebdce9a96..690496d546 100644
--- a/src/USER-INTEL/pair_dpd_intel.cpp
+++ b/src/USER-INTEL/pair_dpd_intel.cpp
@@ -283,7 +283,7 @@ void PairDPDIntel::eval(const int offload, const int vflag,
         }
 
         #if defined(LMP_SIMD_COMPILER)
-        #pragma vector aligned
+        #pragma vector aligned nog2s
         #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
                                  sv0, sv1, sv2, sv3, sv4, sv5)
         #endif
diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp
index 32d7e74cbc..984823f07e 100644
--- a/src/USER-INTEL/pair_eam_intel.cpp
+++ b/src/USER-INTEL/pair_eam_intel.cpp
@@ -305,7 +305,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
         acc_t rhoi = (acc_t)0.0;
         int ej = 0;
         #if defined(LMP_SIMD_COMPILER)
-        #pragma vector aligned
+        #pragma vector aligned nog2s
         #pragma ivdep
         #endif
         for (int jj = 0; jj < jnum; jj++) {
@@ -324,7 +324,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
         }
 
         #if defined(LMP_SIMD_COMPILER)
-        #pragma vector aligned
+        #pragma vector aligned nog2s
         #pragma simd reduction(+:rhoi)
         #endif
         for (int jj = 0; jj < ej; jj++) {
@@ -411,7 +411,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
       if (EFLAG) tevdwl = (acc_t)0.0;
 
       #if defined(LMP_SIMD_COMPILER)
-      #pragma vector aligned
+      #pragma vector aligned nog2s
       #pragma simd reduction(+:tevdwl)
       #endif
       for (int ii = iifrom; ii < iito; ++ii) {
@@ -485,7 +485,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
 
         int ej = 0;
         #if defined(LMP_SIMD_COMPILER)
-        #pragma vector aligned
+        #pragma vector aligned nog2s
         #pragma ivdep
         #endif
         for (int jj = 0; jj < jnum; jj++) {
@@ -507,7 +507,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
         }
 
         #if defined(LMP_SIMD_COMPILER)
-        #pragma vector aligned
+        #pragma vector aligned nog2s
         #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
                                  sv0, sv1, sv2, sv3, sv4, sv5)
         #endif
diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp
index 39db9c7333..f6f83b752a 100644
--- a/src/USER-INTEL/pair_lj_cut_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_intel.cpp
@@ -236,7 +236,7 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
           if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
 
         #if defined(LMP_SIMD_COMPILER)
-        #pragma vector aligned
+        #pragma vector aligned nog2s
         #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
                                sv0, sv1, sv2, sv3, sv4, sv5)
         #endif

From b2c6244b793ff95fcc160457c6e39f9160e89a10 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 08:24:40 -0400
Subject: [PATCH 133/237] fix typos

---
 src/USER-DIFFRACTION/compute_saed.cpp | 2 +-
 src/USER-DIFFRACTION/compute_xrd.cpp  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp
index 971d9bd380..3ae25f223c 100644
--- a/src/USER-DIFFRACTION/compute_saed.cpp
+++ b/src/USER-DIFFRACTION/compute_saed.cpp
@@ -510,7 +510,7 @@ void ComputeSAED::compute_vector()
 
   if (me == 0 && echo) {
     if (screen)
-      fprintf(screen," 100%% \nTime ellapsed during compute_saed = %0.2f sec using %0.2f Mbytes/processor\n-----\n", t2-t0,  bytes/1024.0/1024.0);
+      fprintf(screen," 100%% \nTime elapsed during compute_saed = %0.2f sec using %0.2f Mbytes/processor\n-----\n", t2-t0,  bytes/1024.0/1024.0);
   }
 
   delete [] xlocal;
diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp
index f48951f1ff..7f69449282 100644
--- a/src/USER-DIFFRACTION/compute_xrd.cpp
+++ b/src/USER-DIFFRACTION/compute_xrd.cpp
@@ -513,7 +513,7 @@ void ComputeXRD::compute_array()
 
   if (me == 0 && echo) {
     if (screen)
-      fprintf(screen," 100%% \nTime ellapsed during compute_xrd = %0.2f sec using %0.2f Mbytes/processor\n-----\n", t2-t0, bytes/1024.0/1024.0);
+      fprintf(screen," 100%% \nTime elapsed during compute_xrd = %0.2f sec using %0.2f Mbytes/processor\n-----\n", t2-t0, bytes/1024.0/1024.0);
   }
 
   delete [] scratch;

From 0c9697a68537d431116fb8b57caf4bcbfc947c01 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 08:33:25 -0400
Subject: [PATCH 134/237] documentation whitespace cleanup

---
 doc/src/Build_development.txt           |   2 +-
 doc/src/Howto_spins.txt                 |  16 +-
 doc/src/Speed_kokkos.txt                |  88 +++++------
 doc/src/Tools.txt                       |   4 +-
 doc/src/compute.txt                     |   4 +-
 doc/src/compute_coord_atom.txt          |   2 +-
 doc/src/compute_hma.txt                 |  36 ++---
 doc/src/compute_orientorder_atom.txt    |  12 +-
 doc/src/compute_sna_atom.txt            |   2 +-
 doc/src/compute_spin.txt                |  12 +-
 doc/src/dynamical_matrix.txt            |   2 +-
 doc/src/fix.txt                         |   4 +-
 doc/src/fix_controller.txt              |   1 -
 doc/src/fix_neb_spin.txt                |  22 +--
 doc/src/fix_precession_spin.txt         |  14 +-
 doc/src/fix_rigid_meso.txt              |   2 +-
 doc/src/fix_setforce.txt                |  14 +-
 doc/src/kspace_style.txt                |  10 +-
 doc/src/min_modify.txt                  |  10 +-
 doc/src/min_spin.txt                    |  22 +--
 doc/src/min_style.txt                   |  10 +-
 doc/src/minimize.txt                    |   6 +-
 doc/src/neb_spin.txt                    | 128 +++++++--------
 doc/src/package.txt                     | 200 ++++++++++++------------
 doc/src/pair_e3b.txt                    |   4 +-
 doc/src/pair_granular.txt               |   2 +-
 doc/src/pair_kolmogorov_crespi_full.txt |   4 +-
 doc/src/pair_mm3_switch3_coulgauss.txt  |   2 +-
 doc/src/pair_oxdna2.txt                 |   4 +-
 doc/src/pair_snap.txt                   |   4 +-
 doc/src/pair_spin_dipole.txt            |  24 +--
 doc/src/pair_spin_dmi.txt               |   4 +-
 doc/src/pair_spin_neel.txt              |   2 +-
 33 files changed, 336 insertions(+), 337 deletions(-)

diff --git a/doc/src/Build_development.txt b/doc/src/Build_development.txt
index 16a3d3d20e..bd3897fba6 100644
--- a/doc/src/Build_development.txt
+++ b/doc/src/Build_development.txt
@@ -50,7 +50,7 @@ Code Coverage and Testing :h4,link(testing)
 
 We do extensive regression testing of the LAMMPS code base on a continuous
 basis. Some of the logic to do this has been added to the CMake build so
-developers can run the tests directly on their workstation. 
+developers can run the tests directly on their workstation.
 
 NOTE: this is incomplete and only represents a small subset of tests that we run
 
diff --git a/doc/src/Howto_spins.txt b/doc/src/Howto_spins.txt
index 80b2a54fe4..c4bdc502ce 100644
--- a/doc/src/Howto_spins.txt
+++ b/doc/src/Howto_spins.txt
@@ -43,19 +43,19 @@ langevin/spin"_fix_langevin_spin.html. It allows to either dissipate
 the thermal energy of the Langevin thermostat, or to perform a
 relaxation of the magnetic configuration toward an equilibrium state.
 
-The command "fix setforce/spin"_fix_setforce.html allows to set the 
-components of the magnetic precession vectors (while erasing and 
-replacing the previously computed magnetic precession vectors on 
-the atom). 
-This command can be used to freeze the magnetic moment of certain 
-atoms in the simulation by zeroing their precession vector. 
+The command "fix setforce/spin"_fix_setforce.html allows to set the
+components of the magnetic precession vectors (while erasing and
+replacing the previously computed magnetic precession vectors on
+the atom).
+This command can be used to freeze the magnetic moment of certain
+atoms in the simulation by zeroing their precession vector.
 
 The command "fix nve/spin"_fix_nve_spin.html can be used to
-perform a symplectic integration of the combined dynamics of spins 
+perform a symplectic integration of the combined dynamics of spins
 and atomic motions.
 
 The minimization style "min/spin"_min_spin.html can be applied
-to the spins to perform a minimization of the spin configuration. 
+to the spins to perform a minimization of the spin configuration.
 
 
 All the computed magnetic properties can be output by two main
diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt
index 99d29864dc..66f8fab8d9 100644
--- a/doc/src/Speed_kokkos.txt
+++ b/doc/src/Speed_kokkos.txt
@@ -46,14 +46,14 @@ software version 7.5 or later must be installed on your system. See
 the discussion for the "GPU package"_Speed_gpu.html for details of how
 to check and do this.
 
-NOTE: Kokkos with CUDA currently implicitly assumes that the MPI library 
-is CUDA-aware. This is not always the case, especially when using 
-pre-compiled MPI libraries provided by a Linux distribution. This is not 
-a problem when using only a single GPU with a single MPI rank. When 
-running with multiple MPI ranks, you may see segmentation faults without 
-CUDA-aware MPI support. These can be avoided by adding the flags "-pk 
-kokkos cuda/aware off"_Run_options.html to the LAMMPS command line or by 
-using the command "package kokkos cuda/aware off"_package.html in the 
+NOTE: Kokkos with CUDA currently implicitly assumes that the MPI library
+is CUDA-aware. This is not always the case, especially when using
+pre-compiled MPI libraries provided by a Linux distribution. This is not
+a problem when using only a single GPU with a single MPI rank. When
+running with multiple MPI ranks, you may see segmentation faults without
+CUDA-aware MPI support. These can be avoided by adding the flags "-pk
+kokkos cuda/aware off"_Run_options.html to the LAMMPS command line or by
+using the command "package kokkos cuda/aware off"_package.html in the
 input file.
 
 [Building LAMMPS with the KOKKOS package:]
@@ -110,10 +110,10 @@ Makefile.kokkos_mpi_only) will give better performance than the OpenMP
 back end (i.e. Makefile.kokkos_omp) because some of the overhead to make
 the code thread-safe is removed.
 
-NOTE: Use the "-pk kokkos" "command-line switch"_Run_options.html to 
-change the default "package kokkos"_package.html options. See its doc 
-page for details and default settings. Experimenting with its options 
-can provide a speed-up for specific calculations. For example: 
+NOTE: Use the "-pk kokkos" "command-line switch"_Run_options.html to
+change the default "package kokkos"_package.html options. See its doc
+page for details and default settings. Experimenting with its options
+can provide a speed-up for specific calculations. For example:
 
 mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -pk kokkos newton on neigh half comm no -in in.lj       # Newton on, Half neighbor list, non-threaded comm :pre
 
@@ -183,15 +183,15 @@ tasks/node. The "-k on t Nt" command-line switch sets the number of
 threads/task as Nt. The product of these two values should be N, i.e.
 256 or 264.
 
-NOTE: The default for the "package kokkos"_package.html command when 
-running on KNL is to use "half" neighbor lists and set the Newton flag 
-to "on" for both pairwise and bonded interactions. This will typically 
-be best for many-body potentials. For simpler pair-wise potentials, it 
-may be faster to use a "full" neighbor list with Newton flag to "off". 
-Use the "-pk kokkos" "command-line switch"_Run_options.html to change 
-the default "package kokkos"_package.html options. See its doc page for 
-details and default settings. Experimenting with its options can provide 
-a speed-up for specific calculations. For example: 
+NOTE: The default for the "package kokkos"_package.html command when
+running on KNL is to use "half" neighbor lists and set the Newton flag
+to "on" for both pairwise and bonded interactions. This will typically
+be best for many-body potentials. For simpler pair-wise potentials, it
+may be faster to use a "full" neighbor list with Newton flag to "off".
+Use the "-pk kokkos" "command-line switch"_Run_options.html to change
+the default "package kokkos"_package.html options. See its doc page for
+details and default settings. Experimenting with its options can provide
+a speed-up for specific calculations. For example:
 
 mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm host -in in.reax      #  Newton on, half neighbor list, threaded comm
 mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton off neigh full comm no -in in.lj      # Newton off, full neighbor list, non-threaded comm :pre
@@ -206,19 +206,19 @@ supports.
 
 [Running on GPUs:]
 
-Use the "-k" "command-line switch"_Run_options.html to specify the 
-number of GPUs per node. Typically the -np setting of the mpirun command 
-should set the number of MPI tasks/node to be equal to the number of 
-physical GPUs on the node. You can assign multiple MPI tasks to the same 
-GPU with the KOKKOS package, but this is usually only faster if some 
-portions of the input script have not been ported to use Kokkos. In this 
-case, also packing/unpacking communication buffers on the host may give 
-speedup (see the KOKKOS "package"_package.html command). Using CUDA MPS 
+Use the "-k" "command-line switch"_Run_options.html to specify the
+number of GPUs per node. Typically the -np setting of the mpirun command
+should set the number of MPI tasks/node to be equal to the number of
+physical GPUs on the node. You can assign multiple MPI tasks to the same
+GPU with the KOKKOS package, but this is usually only faster if some
+portions of the input script have not been ported to use Kokkos. In this
+case, also packing/unpacking communication buffers on the host may give
+speedup (see the KOKKOS "package"_package.html command). Using CUDA MPS
 is recommended in this scenario.
 
-Using a CUDA-aware MPI library is highly recommended. CUDA-aware MPI use can be 
-avoided by using "-pk kokkos cuda/aware no"_package.html. As above for 
-multi-core CPUs (and no GPU), if N is the number of physical cores/node, 
+Using a CUDA-aware MPI library is highly recommended. CUDA-aware MPI use can be
+avoided by using "-pk kokkos cuda/aware no"_package.html. As above for
+multi-core CPUs (and no GPU), if N is the number of physical cores/node,
 then the number of MPI tasks/node should not exceed N.
 
 -k on g Ng :pre
@@ -229,18 +229,18 @@ one or more nodes, each with two GPUs:
 mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj          # 1 node,   2 MPI tasks/node, 2 GPUs/node
 mpirun -np 32 -ppn 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj  # 16 nodes, 2 MPI tasks/node, 2 GPUs/node (32 GPUs total) :pre
 
-NOTE: The default for the "package kokkos"_package.html command when 
-running on GPUs is to use "full" neighbor lists and set the Newton flag 
-to "off" for both pairwise and bonded interactions, along with threaded 
-communication. When running on Maxwell or Kepler GPUs, this will 
-typically be best. For Pascal GPUs, using "half" neighbor lists and 
-setting the Newton flag to "on" may be faster. For many pair styles, 
-setting the neighbor binsize equal to twice the CPU default value will 
-give speedup, which is the default when running on GPUs. Use the "-pk 
-kokkos" "command-line switch"_Run_options.html to change the default 
-"package kokkos"_package.html options. See its doc page for details and 
-default settings. Experimenting with its options can provide a speed-up 
-for specific calculations. For example: 
+NOTE: The default for the "package kokkos"_package.html command when
+running on GPUs is to use "full" neighbor lists and set the Newton flag
+to "off" for both pairwise and bonded interactions, along with threaded
+communication. When running on Maxwell or Kepler GPUs, this will
+typically be best. For Pascal GPUs, using "half" neighbor lists and
+setting the Newton flag to "on" may be faster. For many pair styles,
+setting the neighbor binsize equal to twice the CPU default value will
+give speedup, which is the default when running on GPUs. Use the "-pk
+kokkos" "command-line switch"_Run_options.html to change the default
+"package kokkos"_package.html options. See its doc page for details and
+default settings. Experimenting with its options can provide a speed-up
+for specific calculations. For example:
 
 mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj      # Newton on, half neighbor list, set binsize = neighbor ghost cutoff :pre
 
diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index eb7b6d81b8..cd01187805 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -515,13 +515,13 @@ Ernst Mach Institute in Germany (georg.ganzenmueller at emi.fhg.de).
 spin tool :h4,link(spin)
 
 The spin sub-directory contains a C file interpolate.c which can
-be compiled and used to perform a cubic polynomial interpolation of 
+be compiled and used to perform a cubic polynomial interpolation of
 the MEP following a GNEB calculation.
 
 See the README file in tools/spin/interpolate_gneb for more details.
 
 This tool was written by the SPIN package author, Julien
-Tranchida at Sandia National Labs (jtranch at sandia.gov, and by Aleksei 
+Tranchida at Sandia National Labs (jtranch at sandia.gov, and by Aleksei
 Ivanov, at University of Iceland (ali5 at hi.is).
 
 :line
diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index 214fbdefc4..b54d2d2e7b 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -244,7 +244,7 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom
 "pressure"_compute_pressure.html - total pressure and pressure tensor
 "pressure/cylinder"_compute_pressure_cylinder.html - pressure tensor in cylindrical coordinates
-"pressure/uef"_compute_pressure_uef.html - pressure tensor in the reference frame of an applied flow field 
+"pressure/uef"_compute_pressure_uef.html - pressure tensor in the reference frame of an applied flow field
 "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays
 "property/chunk"_compute_property_chunk.html - extract various per-chunk attributes
 "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays
@@ -284,7 +284,7 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "stress/mop"_compute_stress_mop.html - normal components of the local stress tensor using the method of planes
 "stress/mop/profile"_compute_stress_mop.html - profile of the normal components of the local stress tensor using the method of planes
 "stress/tally"_compute_tally.html -
-"tdpd/cc/atom"_compute_tdpd_cc_atom.html - per-atom chemical concentration of a specified species for each tDPD particle 
+"tdpd/cc/atom"_compute_tdpd_cc_atom.html - per-atom chemical concentration of a specified species for each tDPD particle
 "temp"_compute_temp.html - temperature of group of atoms
 "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
 "temp/body"_compute_temp_body.html - temperature of body particles
diff --git a/doc/src/compute_coord_atom.txt b/doc/src/compute_coord_atom.txt
index af0be4be56..e4d57a5dc5 100644
--- a/doc/src/compute_coord_atom.txt
+++ b/doc/src/compute_coord_atom.txt
@@ -47,7 +47,7 @@ neighboring atoms, unless selected by type, type range, or group option,
 are included in the coordination number tally.
 
 The optional {group} keyword allows to specify from which group atoms
-contribute to the coordination number. Default setting is group 'all'. 
+contribute to the coordination number. Default setting is group 'all'.
 
 The {typeN} keywords allow specification of which atom types
 contribute to each coordination number.  One coordination number is
diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt
index 4ab355abd7..289138eaa8 100644
--- a/doc/src/compute_hma.txt
+++ b/doc/src/compute_hma.txt
@@ -34,7 +34,7 @@ compute 2 all hma 1 u cv :pre
 
 Define a computation that calculates the properties of a solid (potential
 energy, pressure or heat capacity), using the harmonically-mapped averaging
-(HMA) method. 
+(HMA) method.
 This command yields much higher precision than the equivalent compute commands
 ("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.)
 commands during a canonical simulation of an atomic crystal. Specifically,
@@ -52,7 +52,7 @@ restricted to simulations in the NVT ensemble.  While this compute may be
 used with any potential in LAMMPS, it will provide inaccurate results
 for potentials that do not go to 0 at the truncation distance;
 "pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should
-work fine, while "pair_lj"_pair_lj.html will perform poorly unless 
+work fine, while "pair_lj"_pair_lj.html will perform poorly unless
 the potential is shifted (via "pair_modify"_pair_modify.html shift) or the cutoff is large.  Furthermore, computation of the heat capacity with
 this compute is restricted to those that implement the single_hessian method
 in Pair.  Implementing single_hessian in additional pair styles is simple.
@@ -64,8 +64,8 @@ the list of pair styles that currently implement pair_hessian:
 :ule
 
 In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble
-averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination 
-by noise produced by the already-known harmonic behavior. 
+averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination
+by noise produced by the already-known harmonic behavior.
 A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula:
 
 \begin\{equation\}
@@ -74,9 +74,9 @@ A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa)
 
 where \(N\) is the number of atoms in the system, \(k_B\) is Boltzmann's
 constant, \(T\) is the temperature, \(d\) is the
-dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the 
-atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of 
-pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. 
+dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the
+atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of
+pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies.
 
 The pressure is computed by the formula:
 
@@ -118,30 +118,30 @@ When using this keyword, the compute must be first active (it must be included
 via a "thermo_style custom"_thermo_style.html command) while the atoms are
 still at their lattice sites (before equilibration).
 
-The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover ("fix nvt"_fix_nh.html) or 
-Berendsen ("fix temp/berendsen"_fix_temp_berendsen.html) thermostat used for the simulation. While using this command, Langevin thermostat 
-("fix langevin"_fix_langevin.html) 
-should be avoided as its extra forces interfere with the HMA implementation. 
+The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover ("fix nvt"_fix_nh.html) or
+Berendsen ("fix temp/berendsen"_fix_temp_berendsen.html) thermostat used for the simulation. While using this command, Langevin thermostat
+("fix langevin"_fix_langevin.html)
+should be avoided as its extra forces interfere with the HMA implementation.
 
- 
 
-NOTE: Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites. 
+
+NOTE: Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites.
 The simulation should not be started before this command has been used in the input script.
 
 
 The following example illustrates the placement of this command in the input script:
 
 
-min_style cg 
-minimize 1e-35 1e-15 50000 500000 
+min_style cg
+minimize 1e-35 1e-15 50000 500000
 compute 1 all hma thermostatid u
-fix thermostatid all nvt temp 600.0 600.0 100.0 :pre  
+fix thermostatid all nvt temp 600.0 600.0 100.0 :pre
 
 
 
 NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Diffusion will reduce the precision in the potential energy computation.
 
- 
+
 NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command.
 
 An example input script that uses this compute is included in
@@ -180,5 +180,5 @@ this compute.
 :line
 
 :link(hma-Moustafa)
-[(Moustafa)] Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, {Very fast averaging of thermal properties of crystals by molecular simulation}, 
+[(Moustafa)] Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, {Very fast averaging of thermal properties of crystals by molecular simulation},
 "Phys. Rev. E \[92\], 043303 (2015)"_https://link.aps.org/doi/10.1103/PhysRevE.92.043303
diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt
index da14c866bd..d59033f179 100644
--- a/doc/src/compute_orientorder_atom.txt
+++ b/doc/src/compute_orientorder_atom.txt
@@ -76,14 +76,14 @@ parameters up to {Q}12 for a range of commonly encountered
 high-symmetry structures are given in Table I of "Mickel et
 al."_#Mickel, and these can be reproduced with this compute
 
-The optional keyword {wl} will output the third-order invariants {Wl} 
+The optional keyword {wl} will output the third-order invariants {Wl}
 (see Eq. 1.4 in "Steinhardt"_#Steinhardt) for the same degrees as
 for the {Ql} parameters. For the FCC crystal with {nnn} =12,
 {W}4 = -sqrt(14/143).(49/4096)/Pi^1.5 = -0.0006722136...
 
-The optional keyword {wl/hat} will output the normalized third-order 
-invariants {Wlhat} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) 
-for the same degrees as for the {Ql} parameters. For the FCC crystal 
+The optional keyword {wl/hat} will output the normalized third-order
+invariants {Wlhat} (see Eq. 2.2 in "Steinhardt"_#Steinhardt)
+for the same degrees as for the {Ql} parameters. For the FCC crystal
 with {nnn} =12, {W}4hat = -7/3*sqrt(2/429) = -0.159317...The numerical
 values of {Wlhat} for a range of commonly encountered high-symmetry
 structures are given in Table I of "Steinhardt"_#Steinhardt, and these
@@ -127,9 +127,9 @@ range 0 <= {Ql} <= 1.
 If the keyword {wl} is set to yes, then the {Wl} values for each
 atom will be added to the output array, which are real numbers.
 
-If the keyword {wl/hat} is set to yes, then the {Wl_hat} 
+If the keyword {wl/hat} is set to yes, then the {Wl_hat}
 values for each atom will be added to the output array, which are real numbers.
- 
+
 If the keyword {components} is set, then the real and imaginary parts
 of each component of (normalized) {Ybar_lm} will be added to the
 output array in the following order: Re({Ybar_-m}) Im({Ybar_-m})
diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt
index 518d28aec9..eab32d8757 100644
--- a/doc/src/compute_sna_atom.txt
+++ b/doc/src/compute_sna_atom.txt
@@ -196,7 +196,7 @@ for j1 in range(0,twojmax+1):
             if (j>=j1): print j1/2.,j2/2.,j/2. :pre
 
 NOTE: the {diagonal} keyword allowing other possible choices
-for the number of bispectrum components was removed in 2019, 
+for the number of bispectrum components was removed in 2019,
 since all potentials use the value of 3, corresponding to the
 above set of bispectrum components.
 
diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt
index d27e402972..0824a70dd0 100644
--- a/doc/src/compute_spin.txt
+++ b/doc/src/compute_spin.txt
@@ -40,14 +40,14 @@ The simplest way to output the results of the compute spin calculation
 is to define some of the quantities as variables, and to use the thermo and
 thermo_style commands, for example:
 
-compute out_mag		all spin :pre
+compute out_mag         all spin :pre
 
-variable mag_z      	equal c_out_mag\[3\]
-variable mag_norm	equal c_out_mag\[4\]
-variable temp_mag      	equal c_out_mag\[6\] :pre
+variable mag_z          equal c_out_mag\[3\]
+variable mag_norm       equal c_out_mag\[4\]
+variable temp_mag       equal c_out_mag\[6\] :pre
 
-thermo          	10
-thermo_style    	custom step v_mag_z v_mag_norm v_temp_mag :pre
+thermo                  10
+thermo_style            custom step v_mag_z v_mag_norm v_temp_mag :pre
 
 This series of commands evaluates the total magnetization along z, the norm of
 the total magnetization, and the magnetic temperature. Three variables are
diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt
index 6291bdec52..f207297e9f 100644
--- a/doc/src/dynamical_matrix.txt
+++ b/doc/src/dynamical_matrix.txt
@@ -52,4 +52,4 @@ provided by Pair's single_hessian.
 
 [Default:]
 
-The default settings are file = "dynmat.dyn", binary = no  
+The default settings are file = "dynmat.dyn", binary = no
diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index 1dd9cc9f1b..3fc0067e1a 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -221,7 +221,7 @@ accelerated styles exist.
 "heat"_fix_heat.html - add/subtract momentum-conserving heat
 "hyper/global"_fix_hyper_global.html - global hyperdynamics
 "hyper/local"_fix_hyper_local.html - local hyperdynamics
-"imd"_fix_imd.html - implements the “Interactive MD” (IMD) protocol 
+"imd"_fix_imd.html - implements the “Interactive MD” (IMD) protocol
 "indent"_fix_indent.html - impose force due to an indenter
 "ipi"_fix_ipi.html - enable LAMMPS to run as a client for i-PI path-integral simulations
 "langevin"_fix_langevin.html - Langevin temperature control
@@ -327,7 +327,7 @@ accelerated styles exist.
 "rigid/nvt/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVT integration
 "rigid/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVE integration
 "rx"_fix_rx.html -
-"saed/vtk"_fix_saed_vtk.html - 
+"saed/vtk"_fix_saed_vtk.html -
 "setforce"_fix_setforce.html - set the force on each atom
 "shake"_fix_shake.html - SHAKE constraints on bonds and/or angles
 "shardlow"_fix_shardlow.html - integration of DPD equations of motion using the Shardlow splitting
diff --git a/doc/src/fix_controller.txt b/doc/src/fix_controller.txt
index 7458f1bcfa..45eb646b8e 100644
--- a/doc/src/fix_controller.txt
+++ b/doc/src/fix_controller.txt
@@ -31,7 +31,6 @@ cvar = name of control variable :l
 
 [Examples:]
 
-		
 fix 1 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol
 fix 1 all controller 100 0.2 0.5 0 100.0 v_pxxwall 1.01325 xwall
 fix 1 all controller 10000 0.2 0.5 0 2000 v_avpe -3.785 tcontrol :pre
diff --git a/doc/src/fix_neb_spin.txt b/doc/src/fix_neb_spin.txt
index 89420f451c..e62d297270 100644
--- a/doc/src/fix_neb_spin.txt
+++ b/doc/src/fix_neb_spin.txt
@@ -24,18 +24,18 @@ fix 1 active neb/spin 1.0
 [Description:]
 
 Add nudging forces to spins in the group for a multi-replica
-simulation run via the "neb/spin"_neb_spin.html command to perform a 
-geodesic nudged elastic band (GNEB) calculation for finding the 
+simulation run via the "neb/spin"_neb_spin.html command to perform a
+geodesic nudged elastic band (GNEB) calculation for finding the
 transition state.
-Hi-level explanations of GNEB are given with the 
-"neb/spin"_neb_spin.html command and on the 
-"Howto replica"_Howto_replica.html doc page.  
-The fix neb/spin command must be used with the "neb/spin" command and 
-defines how inter-replica nudging forces are computed.  A GNEB 
-calculation is divided in two stages. In the first stage n replicas 
-are relaxed toward a MEP until convergence.  In the second stage, the 
-climbing image scheme is enabled, so that the replica having the highest 
-energy relaxes toward the saddle point (i.e. the point of highest energy 
+Hi-level explanations of GNEB are given with the
+"neb/spin"_neb_spin.html command and on the
+"Howto replica"_Howto_replica.html doc page.
+The fix neb/spin command must be used with the "neb/spin" command and
+defines how inter-replica nudging forces are computed.  A GNEB
+calculation is divided in two stages. In the first stage n replicas
+are relaxed toward a MEP until convergence.  In the second stage, the
+climbing image scheme is enabled, so that the replica having the highest
+energy relaxes toward the saddle point (i.e. the point of highest energy
 along the MEP), and a second relaxation is performed.
 
 The nudging forces are calculated as explained in
diff --git a/doc/src/fix_precession_spin.txt b/doc/src/fix_precession_spin.txt
index 708b2bd7aa..040a3086d3 100644
--- a/doc/src/fix_precession_spin.txt
+++ b/doc/src/fix_precession_spin.txt
@@ -21,7 +21,7 @@ style = {zeeman} or {anisotropy} or {cubic} :l
   {anisotropy} args = K x y z
     K = intensity of the magnetic anisotropy (in eV)
     x y z = vector direction of the anisotropy :pre
-  {cubic} args = K1 K2c n1x n1y n1x n2x n2y n2z n3x n3y n3z 
+  {cubic} args = K1 K2c n1x n1y n1x n2x n2y n2z n3x n3y n3z
     K1 and K2c = intensity of the magnetic anisotropy (in eV)
     n1x to n3z = three direction vectors of the cubic anisotropy :pre
 :ule
@@ -55,24 +55,24 @@ with n defining the direction of the anisotropy, and K (in eV) its intensity.
 If K>0, an easy axis is defined, and if K<0, an easy plane is defined.
 
 Style {cubic} is used to simulate a cubic anisotropy, with three
-possible easy axis for the magnetic spins in the defined group: 
+possible easy axis for the magnetic spins in the defined group:
 
 :c,image(Eqs/fix_spin_cubic.jpg)
 
-with K1 and K2c (in eV) the intensity coefficients and 
+with K1 and K2c (in eV) the intensity coefficients and
 n1, n2 and n3 defining the three anisotropic directions
-defined by the command (from n1x to n3z). 
-For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an 
+defined by the command (from n1x to n3z).
+For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an
 iron type anisotropy (easy axis along the (001)-type cube
 edges), and K1 > 0 defines a nickel type anisotropy (easy axis
-along the (111)-type cube diagonals). 
+along the (111)-type cube diagonals).
 K2^c > 0 also defines easy axis along the (111)-type cube
 diagonals.
 See chapter 2 of "(Skomski)"_#Skomski1 for more details on cubic
 anisotropies.
 
 In all cases, the choice of (x y z) only imposes the vector
-directions for the forces. Only the direction of the vector is 
+directions for the forces. Only the direction of the vector is
 important; it's length is ignored (the entered vectors are
 normalized).
 
diff --git a/doc/src/fix_rigid_meso.txt b/doc/src/fix_rigid_meso.txt
index 0819fdb2fb..a9c68b2c04 100644
--- a/doc/src/fix_rigid_meso.txt
+++ b/doc/src/fix_rigid_meso.txt
@@ -44,7 +44,7 @@ fix 1 rods      rigid/meso molecule
 fix 1 spheres   rigid/meso single force 1 off off on
 fix 1 particles rigid/meso molecule force 1*5 off off off force 6*10 off off on
 fix 2 spheres   rigid/meso group 3 sphere1 sphere2 sphere3 torque * off off off  :pre
-	
+
 [Description:]
 
 Treat one or more sets of mesoscopic SPH/SDPD particles as independent
diff --git a/doc/src/fix_setforce.txt b/doc/src/fix_setforce.txt
index 63713d87c2..5ee289ec5c 100644
--- a/doc/src/fix_setforce.txt
+++ b/doc/src/fix_setforce.txt
@@ -67,15 +67,15 @@ to it.
 
 :line
 
-Style {spin} suffix sets the components of the magnetic precession 
-vectors instead of the mechanical forces. This also erases all 
-previously computed magnetic precession vectors on the atom, though 
+Style {spin} suffix sets the components of the magnetic precession
+vectors instead of the mechanical forces. This also erases all
+previously computed magnetic precession vectors on the atom, though
 additional magnetic fixes could add new forces.
 
-This command can be used to freeze the magnetic moment of certain 
-atoms in the simulation by zeroing their precession vector. 
+This command can be used to freeze the magnetic moment of certain
+atoms in the simulation by zeroing their precession vector.
 
-All options defined above remain valid, they just apply to the magnetic 
+All options defined above remain valid, they just apply to the magnetic
 precession vectors instead of the forces.
 
 :line
@@ -132,7 +132,7 @@ forces to any value besides zero when performing a minimization.  Use
 the "fix addforce"_fix_addforce.html command if you want to apply a
 non-zero force to atoms during a minimization.
 
-[Restrictions:] 
+[Restrictions:]
 
 The fix {setforce/spin} only makes sense when LAMMPS was built with the
 SPIN package.
diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt
index 98ec1e64e6..04b845acaa 100644
--- a/doc/src/kspace_style.txt
+++ b/doc/src/kspace_style.txt
@@ -116,10 +116,10 @@ used without a cutoff, i.e. they become full long-range potentials.
 The {ewald/disp} style can also be used with point-dipoles, see
 "(Toukmaji)"_#Toukmaji.
 
-The {ewald/dipole} style adds long-range standard Ewald summations 
+The {ewald/dipole} style adds long-range standard Ewald summations
 for dipole-dipole interactions, see "(Toukmaji)"_#Toukmaji.
 
-The {ewald/dipole/spin} style adds long-range standard Ewald 
+The {ewald/dipole/spin} style adds long-range standard Ewald
 summations for magnetic dipole-dipole interactions between
 magnetic spins.
 
@@ -142,11 +142,11 @@ The optional {smallq} argument defines the cutoff for the absolute
 charge value which determines whether a particle is considered charged
 or not.  Its default value is 1.0e-5.
 
-The {pppm/dipole} style invokes a particle-particle particle-mesh solver 
+The {pppm/dipole} style invokes a particle-particle particle-mesh solver
 for dipole-dipole interactions, following the method of "(Cerda)"_#Cerda2008.
 
-The {pppm/dipole/spin} style invokes a particle-particle particle-mesh solver 
-for magnetic dipole-dipole interactions between magnetic spins. 
+The {pppm/dipole/spin} style invokes a particle-particle particle-mesh solver
+for magnetic dipole-dipole interactions between magnetic spins.
 
 The {pppm/tip4p} style is identical to the {pppm} style except that it
 adds a charge at the massless 4th site in each TIP4P water molecule.
diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index d342e8bf01..434f7d05e6 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -17,7 +17,7 @@ keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor}
   {dmax} value = max
     max = maximum distance for line search to move (distance units)
   {line} value = {backtrack} or {quadratic} or {forcezero}
-    backtrack,quadratic,forcezero = style of linesearch to use 
+    backtrack,quadratic,forcezero = style of linesearch to use
   {alpha_damp} value = damping
     damping = fictitious Gilbert damping for spin minimization (adim)
   {discrete_factor} value = factor
@@ -70,14 +70,14 @@ that difference may be smaller than machine epsilon even if atoms
 could move in the gradient direction to reduce forces further.
 
 Keywords {alpha_damp} and {discrete_factor} only make sense when
-a "min_spin"_min_spin.html command is declared. 
+a "min_spin"_min_spin.html command is declared.
 Keyword {alpha_damp} defines an analog of a magnetic Gilbert
 damping. It defines a relaxation rate toward an equilibrium for
-a given magnetic system. 
+a given magnetic system.
 Keyword {discrete_factor} defines a discretization factor for the
-adaptive timestep used in the {spin} minimization. 
+adaptive timestep used in the {spin} minimization.
 See "min_spin"_min_spin.html for more information about those
-quantities. 
+quantities.
 Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0.
 
 [Restrictions:] none
diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt
index 890e324aca..2a0f0e5397 100644
--- a/doc/src/min_spin.txt
+++ b/doc/src/min_spin.txt
@@ -13,7 +13,7 @@ min_style spin :pre
 
 [Examples:]
 
-min_style 	spin :pre 
+min_style       spin :pre
 
 [Description:]
 
@@ -27,36 +27,36 @@ timestep, according to:
 
 with lambda a damping coefficient (similar to a Gilbert
 damping).
-Lambda can be defined by setting the {alpha_damp} keyword with the 
-"min_modify"_min_modify.html command. 
+Lambda can be defined by setting the {alpha_damp} keyword with the
+"min_modify"_min_modify.html command.
 
 The minimization procedure solves this equation using an
-adaptive timestep. The value of this timestep is defined 
-by the largest precession frequency that has to be solved in the 
+adaptive timestep. The value of this timestep is defined
+by the largest precession frequency that has to be solved in the
 system:
 
 :c,image(Eqs/min_spin_timestep.jpg)
 
 with {|omega|_{max}} the norm of the largest precession frequency
 in the system (across all processes, and across all replicas if a
-spin/neb calculation is performed). 
+spin/neb calculation is performed).
 
-Kappa defines a discretization factor {discrete_factor} for the 
-definition of this timestep. 
+Kappa defines a discretization factor {discrete_factor} for the
+definition of this timestep.
 {discrete_factor} can be defined with the "min_modify"_min_modify.html
 command.
 
 NOTE: The {spin} style replaces the force tolerance by a torque
-tolerance. See "minimize"_minimize.html for more explanation. 
+tolerance. See "minimize"_minimize.html for more explanation.
 
-[Restrictions:] 
+[Restrictions:]
 
 This minimization procedure is only applied to spin degrees of
 freedom for a frozen lattice configuration.
 
 [Related commands:]
 
-"min_style"_min_style.html, "minimize"_minimize.html, 
+"min_style"_min_style.html, "minimize"_minimize.html,
 "min_modify"_min_modify.html
 
 [Default:]
diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt
index e27682cf97..7c8aa0ae29 100644
--- a/doc/src/min_style.txt
+++ b/doc/src/min_style.txt
@@ -62,7 +62,7 @@ the velocity non-parallel to the current force vector.  The velocity
 of each atom is initialized to 0.0 by this style, at the beginning of
 a minimization.
 
-Style {spin} is a damped spin dynamics with an adaptive 
+Style {spin} is a damped spin dynamics with an adaptive
 timestep.
 See the "min/spin"_min_spin.html doc page for more information.
 
@@ -74,10 +74,10 @@ defined via the "timestep"_timestep.html command.  Often they will
 converge more quickly if you use a timestep about 10x larger than you
 would normally use for dynamics simulations.
 
-NOTE: The {quickmin}, {fire}, {hftn}, and {cg/kk} styles do not yet 
-support the use of the "fix box/relax"_fix_box_relax.html command or 
-minimizations involving the electron radius in "eFF"_pair_eff.html 
-models. 
+NOTE: The {quickmin}, {fire}, {hftn}, and {cg/kk} styles do not yet
+support the use of the "fix box/relax"_fix_box_relax.html command or
+minimizations involving the electron radius in "eFF"_pair_eff.html
+models.
 
 :line
 
diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt
index 42315705e5..b109235ecc 100644
--- a/doc/src/minimize.txt
+++ b/doc/src/minimize.txt
@@ -106,9 +106,9 @@ the number of total force evaluations exceeds {maxeval} :ul
 
 NOTE: the "minimization style"_min_style.html {spin} replaces
 the force tolerance {ftol} by a torque tolerance.
-The minimization procedure stops if the 2-norm (length) of the 
-global torque vector (defined as the cross product between the 
-spins and their precession vectors omega) is less than {ftol}, 
+The minimization procedure stops if the 2-norm (length) of the
+global torque vector (defined as the cross product between the
+spins and their precession vectors omega) is less than {ftol},
 or if any of the other criteria are met.
 
 NOTE: You can also use the "fix halt"_fix_halt.html command to specify
diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt
index 7dbd924cd2..e72ec63b06 100644
--- a/doc/src/neb_spin.txt
+++ b/doc/src/neb_spin.txt
@@ -45,7 +45,7 @@ and last are the end points of the transition path.
 GNEB is a method for finding both the spin configurations and height
 of the energy barrier associated with a transition state, e.g.
 spins to perform a collective rotation from one energy basin to
-another. 
+another.
 The implementation in LAMMPS follows the discussion in the
 following paper: "(BessarabA)"_#BessarabA.
 
@@ -61,33 +61,33 @@ doc page for further discussion.
 
 NOTE: As explained below, a GNEB calculation performs a damped dynamics
 minimization across all the replicas.  The "spin"_min_spin.html
-style minimizer has to be defined in your input script. 
+style minimizer has to be defined in your input script.
 
 When a GNEB calculation is performed, it is assumed that each replica
 is running the same system, though LAMMPS does not check for this.
-I.e. the simulation domain, the number of magnetic atoms, the 
-interaction potentials, and the starting configuration when the neb 
+I.e. the simulation domain, the number of magnetic atoms, the
+interaction potentials, and the starting configuration when the neb
 command is issued should be the same for every replica.
 
 In a GNEB calculation each replica is connected to other replicas by
 inter-replica nudging forces.  These forces are imposed by the "fix
-neb/spin"_fix_neb_spin.html command, which must be used in conjunction 
-with the neb command.  
+neb/spin"_fix_neb_spin.html command, which must be used in conjunction
+with the neb command.
 The group used to define the fix neb/spin command defines the
-GNEB magnetic atoms which are the only ones that inter-replica springs 
-are applied to.  
+GNEB magnetic atoms which are the only ones that inter-replica springs
+are applied to.
 If the group does not include all magnetic atoms, then non-GNEB
-magnetic atoms have no inter-replica springs and the torques they feel 
-and their precession motion is computed in the usual way due only 
-to other magnetic atoms within their replica.  
-Conceptually, the non-GNEB atoms provide a background force field for 
-the GNEB atoms.  
-Their magnetic spins can be allowed to evolve during the GNEB 
+magnetic atoms have no inter-replica springs and the torques they feel
+and their precession motion is computed in the usual way due only
+to other magnetic atoms within their replica.
+Conceptually, the non-GNEB atoms provide a background force field for
+the GNEB atoms.
+Their magnetic spins can be allowed to evolve during the GNEB
 minimization procedure.
 
 The initial spin configuration for each of the replicas can be
 specified in different manners via the {file-style} setting, as
-discussed below.  Only atomic spins whose initial coordinates should 
+discussed below.  Only atomic spins whose initial coordinates should
 differ from the current configuration need to be specified.
 
 Conceptually, the initial and final configurations for the first
@@ -106,21 +106,21 @@ closer to the MEP and read them in.
 :line
 
 For a {file-style} setting of {final}, a filename is specified which
-contains atomic and spin coordinates for zero or more atoms, in the 
-format described below.  
-For each atom that appears in the file, the new coordinates are 
-assigned to that atom in the final replica.  Each intermediate replica 
-also assigns a new spin to that atom in an interpolated manner.  
-This is done by using the current direction of the spin at the starting 
-point and the read-in direction as the final point.  
-The "angular distance" between them is calculated, and the new direction 
+contains atomic and spin coordinates for zero or more atoms, in the
+format described below.
+For each atom that appears in the file, the new coordinates are
+assigned to that atom in the final replica.  Each intermediate replica
+also assigns a new spin to that atom in an interpolated manner.
+This is done by using the current direction of the spin at the starting
+point and the read-in direction as the final point.
+The "angular distance" between them is calculated, and the new direction
 is assigned to be a fraction of the angular distance.
 
-NOTE: The "angular distance" between the starting and final point is 
-evaluated in the geodesic sense, as described in 
-"(BessarabA)"_#BessarabA. 
+NOTE: The "angular distance" between the starting and final point is
+evaluated in the geodesic sense, as described in
+"(BessarabA)"_#BessarabA.
 
-NOTE: The angular interpolation between the starting and final point 
+NOTE: The angular interpolation between the starting and final point
 is achieved using Rodrigues formula:
 
 :c,image(Eqs/neb_spin_rodrigues_formula.jpg)
@@ -130,7 +130,7 @@ omega_i^nu is a rotation angle defined as:
 
 :c,image(Eqs/neb_spin_angle.jpg)
 
-with nu the image number, Q the total number of images, and 
+with nu the image number, Q the total number of images, and
 omega_i the total rotation between the initial and final spins.
 k_i defines a rotation axis such as:
 
@@ -139,16 +139,16 @@ k_i defines a rotation axis such as:
 if the initial and final spins are not aligned.
 If the initial and final spins are aligned, then their cross
 product is null, and the expression above does not apply.
-If they point toward the same direction, the intermediate images 
+If they point toward the same direction, the intermediate images
 conserve the same orientation.
 If the initial and final spins are aligned, but point toward
 opposite directions, an arbitrary rotation vector belonging to
-the plane perpendicular to initial and final spins is chosen. 
+the plane perpendicular to initial and final spins is chosen.
 In this case, a warning message is displayed.
 
 For a {file-style} setting of {each}, a filename is specified which is
-assumed to be unique to each replica. 
-See the "neb"_neb.html documentation page for more information about this 
+assumed to be unique to each replica.
+See the "neb"_neb.html documentation page for more information about this
 option.
 
 For a {file-style} setting of {none}, no filename is specified.  Each
@@ -173,7 +173,7 @@ A NEB calculation proceeds in two stages, each of which is a
 minimization procedure, performed via damped dynamics.  To enable
 this, you must first define a damped spin dynamics
 "min_style"_min_style.html, using the {spin} style (see
-"min_spin"_min_spin.html for more information).  
+"min_spin"_min_spin.html for more information).
 The other styles cannot be used, since they relax the lattice
 degrees of freedom instead of the spins.
 
@@ -195,9 +195,9 @@ damped dynamics is like a single timestep in a dynamics
 replica and its normalized distance along the reaction path (reaction
 coordinate RD) will be printed to the screen and log file every
 {Nevery} timesteps.  The RD is 0 and 1 for the first and last replica.
-For intermediate replicas, it is the cumulative angular distance 
-(normalized by the total cumulative angular distance) between adjacent 
-replicas, where "distance" is defined as the length of the 3N-vector of 
+For intermediate replicas, it is the cumulative angular distance
+(normalized by the total cumulative angular distance) between adjacent
+replicas, where "distance" is defined as the length of the 3N-vector of
 the geodesic distances in spin coordinates, with N the number of
 GNEB spins involved (see equation (13) in "(BessarabA)"_#BessarabA).
 These outputs allow you to monitor NEB's progress in
@@ -207,11 +207,11 @@ of {Nevery}.
 In the first stage of GNEB, the set of replicas should converge toward
 a minimum energy path (MEP) of conformational states that transition
 over a barrier.  The MEP for a transition is defined as a sequence of
-3N-dimensional spin states, each of which has a potential energy 
-gradient parallel to the MEP itself.  
-The configuration of highest energy along a MEP corresponds to a saddle 
-point.  The replica states will also be roughly equally spaced along 
-the MEP due to the inter-replica nudging force added by the 
+3N-dimensional spin states, each of which has a potential energy
+gradient parallel to the MEP itself.
+The configuration of highest energy along a MEP corresponds to a saddle
+point.  The replica states will also be roughly equally spaced along
+the MEP due to the inter-replica nudging force added by the
 "fix neb"_fix_neb.html command.
 
 In the second stage of GNEB, the replica with the highest energy is
@@ -234,12 +234,12 @@ An atom map must be defined which it is not by default for "atom_style
 atomic"_atom_style.html problems.  The "atom_modify
 map"_atom_modify.html command can be used to do this.
 
-An initial value can be defined for the timestep. Although, the {spin} 
-minimization algorithm is an adaptive timestep methodology, so that 
-this timestep is likely to evolve during the calculation.  
+An initial value can be defined for the timestep. Although, the {spin}
+minimization algorithm is an adaptive timestep methodology, so that
+this timestep is likely to evolve during the calculation.
 
 The minimizers in LAMMPS operate on all spins in your system, even
-non-GNEB atoms, as defined above.  
+non-GNEB atoms, as defined above.
 
 :line
 
@@ -257,7 +257,7 @@ ID2 g2 x2 y2 z2 sx2 sy2 sz2
 ...
 IDN gN yN zN sxN syN szN :pre
 
-The fields are the atom ID, the norm of the associated magnetic spin, 
+The fields are the atom ID, the norm of the associated magnetic spin,
 followed by the {x,y,z} coordinates and the {sx,sy,sz} spin coordinates.
 The lines can be listed in any order.  Additional trailing information on
 the line is OK, such as a comment.
@@ -290,22 +290,22 @@ reaction coordinate and potential energy of each replica.
 
 The "maximum torque per replica" is the two-norm of the
 3N-length vector given by the cross product of a spin by its
-precession vector omega, in each replica, maximized across replicas, 
+precession vector omega, in each replica, maximized across replicas,
 which is what the {ttol} setting is checking against.  In this case, N is
 all the atoms in each replica.  The "maximum torque per atom" is the
 maximum torque component of any atom in any replica.  The potential
-gradients are the two-norm of the 3N-length magnetic precession vector 
-solely due to the interaction potential i.e. without adding in 
-inter-replica forces, and projected along the path tangent (as detailed 
+gradients are the two-norm of the 3N-length magnetic precession vector
+solely due to the interaction potential i.e. without adding in
+inter-replica forces, and projected along the path tangent (as detailed
 in Appendix D of "(BessarabA)"_#BessarabA).
 
 The "reaction coordinate" (RD) for each replica is the two-norm of the
 3N-length vector of geodesic distances between its spins and the preceding
-replica's spins (see equation (13) of "(BessarabA)"_#BessarabA), added to 
-the RD of the preceding replica. The RD of the first replica RD1 = 0.0; 
-the RD of the final replica RDN = RDT, the total reaction coordinate.  
-The normalized RDs are divided by RDT, so that they form a monotonically 
-increasing sequence from zero to one. When computing RD, N only includes 
+replica's spins (see equation (13) of "(BessarabA)"_#BessarabA), added to
+the RD of the preceding replica. The RD of the first replica RD1 = 0.0;
+the RD of the final replica RDN = RDT, the total reaction coordinate.
+The normalized RDs are divided by RDT, so that they form a monotonically
+increasing sequence from zero to one. When computing RD, N only includes
 the spins being operated on by the fix neb/spin command.
 
 The forward (reverse) energy barrier is the potential energy of the
@@ -313,17 +313,17 @@ highest replica minus the energy of the first (last) replica.
 
 Supplementary information for all replicas can be printed out to the
 screen and master log.lammps file by adding the verbose keyword. This
-information include the following. 
-The "GradVidottan" are the projections of the potential gradient for 
-the replica i on its tangent vector (as detailed in Appendix D of 
+information include the following.
+The "GradVidottan" are the projections of the potential gradient for
+the replica i on its tangent vector (as detailed in Appendix D of
 "(BessarabA)"_#BessarabA).
-The "DNi" are the non normalized geodesic distances (see equation (13) 
-of "(BessarabA)"_#BessarabA), between a replica i and the next replica 
+The "DNi" are the non normalized geodesic distances (see equation (13)
+of "(BessarabA)"_#BessarabA), between a replica i and the next replica
 i+1. For the last replica, this distance is not defined and a "NAN"
-value is the corresponding output. 
+value is the corresponding output.
 
 When a NEB calculation does not converge properly, the supplementary
-information can help understanding what is going wrong. 
+information can help understanding what is going wrong.
 
 When running on multiple partitions, LAMMPS produces additional log
 files for each partition, e.g. log.lammps.0, log.lammps.1, etc.  For a
@@ -346,9 +346,9 @@ restart the calculation from an intermediate point with altered
 parameters.
 
 A c file script in provided in the tool/spin/interpolate_gneb
-directory, that interpolates the MEP given the information provided 
+directory, that interpolates the MEP given the information provided
 by the verbose output option (as detailed in Appendix D of
-"(BessarabA)"_#BessarabA). 
+"(BessarabA)"_#BessarabA).
 
 :line
 
diff --git a/doc/src/package.txt b/doc/src/package.txt
index edd409a842..4ecb5d96d0 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -423,115 +423,115 @@ processes/threads used for LAMMPS.
 
 :line
 
-The {kokkos} style invokes settings associated with the use of the 
-KOKKOS package. 
+The {kokkos} style invokes settings associated with the use of the
+KOKKOS package.
 
-All of the settings are optional keyword/value pairs. Each has a default 
-value as listed below. 
+All of the settings are optional keyword/value pairs. Each has a default
+value as listed below.
 
-The {neigh} keyword determines how neighbor lists are built. A value of 
-{half} uses a thread-safe variant of half-neighbor lists, the same as 
-used by most pair styles in LAMMPS, which is the default when running on 
-CPUs (i.e. the Kokkos CUDA back end is not enabled). 
+The {neigh} keyword determines how neighbor lists are built. A value of
+{half} uses a thread-safe variant of half-neighbor lists, the same as
+used by most pair styles in LAMMPS, which is the default when running on
+CPUs (i.e. the Kokkos CUDA back end is not enabled).
 
-A value of {full} uses a full neighbor lists and is the default when 
-running on GPUs. This performs twice as much computation as the {half} 
-option, however that is often a win because it is thread-safe and 
-doesn't require atomic operations in the calculation of pair forces. For 
-that reason, {full} is the default setting for GPUs. However, when 
-running on CPUs, a {half} neighbor list is the default because it are 
-often faster, just as it is for non-accelerated pair styles. Similarly, 
-the {neigh/qeq} keyword determines how neighbor lists are built for "fix 
-qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of 
+A value of {full} uses a full neighbor lists and is the default when
+running on GPUs. This performs twice as much computation as the {half}
+option, however that is often a win because it is thread-safe and
+doesn't require atomic operations in the calculation of pair forces. For
+that reason, {full} is the default setting for GPUs. However, when
+running on CPUs, a {half} neighbor list is the default because it are
+often faster, just as it is for non-accelerated pair styles. Similarly,
+the {neigh/qeq} keyword determines how neighbor lists are built for "fix
+qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of
 {neigh/qeq} will match {neigh}.
 
-If the {neigh/thread} keyword is set to {off}, then the KOKKOS package 
-threads only over atoms. However, for small systems, this may not expose 
-enough parallelism to keep a GPU busy. When this keyword is set to {on}, 
-the KOKKOS package threads over both atoms and neighbors of atoms. When 
-using {neigh/thread} {on}, a full neighbor list must also be used. Using 
-{neigh/thread} {on} may be slower for large systems, so this this option 
-is turned on by default only when there are 16K atoms or less owned by 
-an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled 
-potentials support this keyword yet, and only thread over atoms. Many 
-simple pair-wise potentials such as Lennard-Jones do support threading 
+If the {neigh/thread} keyword is set to {off}, then the KOKKOS package
+threads only over atoms. However, for small systems, this may not expose
+enough parallelism to keep a GPU busy. When this keyword is set to {on},
+the KOKKOS package threads over both atoms and neighbors of atoms. When
+using {neigh/thread} {on}, a full neighbor list must also be used. Using
+{neigh/thread} {on} may be slower for large systems, so this this option
+is turned on by default only when there are 16K atoms or less owned by
+an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled
+potentials support this keyword yet, and only thread over atoms. Many
+simple pair-wise potentials such as Lennard-Jones do support threading
 over both atoms and neighbors.
 
-The {newton} keyword sets the Newton flags for pairwise and bonded 
-interactions to {off} or {on}, the same as the "newton"_newton.html 
-command allows. The default for GPUs is {off} because this will almost 
-always give better performance for the KOKKOS package. This means more 
-computation is done, but less communication. However, when running on 
-CPUs a value of {on} is the default since it can often be faster, just 
-as it is for non-accelerated pair styles 
+The {newton} keyword sets the Newton flags for pairwise and bonded
+interactions to {off} or {on}, the same as the "newton"_newton.html
+command allows. The default for GPUs is {off} because this will almost
+always give better performance for the KOKKOS package. This means more
+computation is done, but less communication. However, when running on
+CPUs a value of {on} is the default since it can often be faster, just
+as it is for non-accelerated pair styles
 
-The {binsize} keyword sets the size of bins used to bin atoms in 
-neighbor list builds. The same value can be set by the "neigh_modify 
-binsize"_neigh_modify.html command. Making it an option in the package 
-kokkos command allows it to be set from the command line. The default 
-value for CPUs is 0.0, which means the LAMMPS default will be used, 
-which is bins = 1/2 the size of the pairwise cutoff + neighbor skin 
-distance. This is fine when neighbor lists are built on the CPU. For GPU 
-builds, a 2x larger binsize equal to the pairwise cutoff + neighbor skin 
-is often faster, which is the default. Note that if you use a 
-longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction 
-of KSpace work with a "long-range Coulombic solver"_kspace_style.html 
-because the GPU is faster at performing pairwise interactions, then this 
-rule of thumb may give too large a binsize and the default should be 
-overridden with a smaller value. 
+The {binsize} keyword sets the size of bins used to bin atoms in
+neighbor list builds. The same value can be set by the "neigh_modify
+binsize"_neigh_modify.html command. Making it an option in the package
+kokkos command allows it to be set from the command line. The default
+value for CPUs is 0.0, which means the LAMMPS default will be used,
+which is bins = 1/2 the size of the pairwise cutoff + neighbor skin
+distance. This is fine when neighbor lists are built on the CPU. For GPU
+builds, a 2x larger binsize equal to the pairwise cutoff + neighbor skin
+is often faster, which is the default. Note that if you use a
+longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction
+of KSpace work with a "long-range Coulombic solver"_kspace_style.html
+because the GPU is faster at performing pairwise interactions, then this
+rule of thumb may give too large a binsize and the default should be
+overridden with a smaller value.
 
-The {comm} and {comm/exchange} and {comm/forward} and {comm/reverse} 
-keywords determine whether the host or device performs the packing and 
-unpacking of data when communicating per-atom data between processors. 
-"Exchange" communication happens only on timesteps that neighbor lists 
-are rebuilt. The data is only for atoms that migrate to new processors. 
-"Forward" communication happens every timestep. "Reverse" communication 
-happens every timestep if the {newton} option is on. The data is for 
-atom coordinates and any other atom properties that needs to be updated 
+The {comm} and {comm/exchange} and {comm/forward} and {comm/reverse}
+keywords determine whether the host or device performs the packing and
+unpacking of data when communicating per-atom data between processors.
+"Exchange" communication happens only on timesteps that neighbor lists
+are rebuilt. The data is only for atoms that migrate to new processors.
+"Forward" communication happens every timestep. "Reverse" communication
+happens every timestep if the {newton} option is on. The data is for
+atom coordinates and any other atom properties that needs to be updated
 for ghost atoms owned by each processor.
 
-The {comm} keyword is simply a short-cut to set the same value for both 
+The {comm} keyword is simply a short-cut to set the same value for both
 the {comm/exchange} and {comm/forward} and {comm/reverse} keywords.
 
-The value options for all 3 keywords are {no} or {host} or {device}. A 
-value of {no} means to use the standard non-KOKKOS method of 
-packing/unpacking data for the communication. A value of {host} means to 
-use the host, typically a multi-core CPU, and perform the 
-packing/unpacking in parallel with threads. A value of {device} means to 
-use the device, typically a GPU, to perform the packing/unpacking 
+The value options for all 3 keywords are {no} or {host} or {device}. A
+value of {no} means to use the standard non-KOKKOS method of
+packing/unpacking data for the communication. A value of {host} means to
+use the host, typically a multi-core CPU, and perform the
+packing/unpacking in parallel with threads. A value of {device} means to
+use the device, typically a GPU, to perform the packing/unpacking
 operation.
 
-The optimal choice for these keywords depends on the input script and 
-the hardware used. The {no} value is useful for verifying that the 
-Kokkos-based {host} and {device} values are working correctly. It is the 
+The optimal choice for these keywords depends on the input script and
+the hardware used. The {no} value is useful for verifying that the
+Kokkos-based {host} and {device} values are working correctly. It is the
 default when running on CPUs since it is usually the fastest.
 
-When running on CPUs or Xeon Phi, the {host} and {device} values work 
-identically. When using GPUs, the {device} value is the default since it 
-will typically be optimal if all of your styles used in your input 
-script are supported by the KOKKOS package. In this case data can stay 
-on the GPU for many timesteps without being moved between the host and 
-GPU, if you use the {device} value. If your script uses styles (e.g. 
-fixes) which are not yet supported by the KOKKOS package, then data has 
-to be move between the host and device anyway, so it is typically faster 
-to let the host handle communication, by using the {host} value. Using 
-{host} instead of {no} will enable use of multiple threads to 
-pack/unpack communicated data. When running small systems on a GPU, 
-performing the exchange pack/unpack on the host CPU can give speedup 
+When running on CPUs or Xeon Phi, the {host} and {device} values work
+identically. When using GPUs, the {device} value is the default since it
+will typically be optimal if all of your styles used in your input
+script are supported by the KOKKOS package. In this case data can stay
+on the GPU for many timesteps without being moved between the host and
+GPU, if you use the {device} value. If your script uses styles (e.g.
+fixes) which are not yet supported by the KOKKOS package, then data has
+to be move between the host and device anyway, so it is typically faster
+to let the host handle communication, by using the {host} value. Using
+{host} instead of {no} will enable use of multiple threads to
+pack/unpack communicated data. When running small systems on a GPU,
+performing the exchange pack/unpack on the host CPU can give speedup
 since it reduces the number of CUDA kernel launches.
 
-The {cuda/aware} keyword chooses whether CUDA-aware MPI will be used. When 
-this keyword is set to {on}, buffers in GPU memory are passed directly 
-through MPI send/receive calls. This reduces overhead of first copying 
-the data to the host CPU. However CUDA-aware MPI is not supported on all 
-systems, which can lead to segmentation faults and would require using a 
-value of {off}. If LAMMPS can safely detect that CUDA-aware MPI is not 
-available (currently only possible with OpenMPI v2.0.0 or later), then 
-the {cuda/aware} keyword is automatically set to {off} by default. When 
-the {cuda/aware} keyword is set to {off} while any of the {comm} 
-keywords are set to {device}, the value for these {comm} keywords will 
-be automatically changed to {host}. This setting has no effect if not 
-running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later 
+The {cuda/aware} keyword chooses whether CUDA-aware MPI will be used. When
+this keyword is set to {on}, buffers in GPU memory are passed directly
+through MPI send/receive calls. This reduces overhead of first copying
+the data to the host CPU. However CUDA-aware MPI is not supported on all
+systems, which can lead to segmentation faults and would require using a
+value of {off}. If LAMMPS can safely detect that CUDA-aware MPI is not
+available (currently only possible with OpenMPI v2.0.0 or later), then
+the {cuda/aware} keyword is automatically set to {off} by default. When
+the {cuda/aware} keyword is set to {off} while any of the {comm}
+keywords are set to {device}, the value for these {comm} keywords will
+be automatically changed to {host}. This setting has no effect if not
+running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later
 versions), Mvapich2 1.9 (or later) when the "MV2_USE_CUDA" environment
 variable is set to "1", CrayMPI, and IBM Spectrum MPI when the "-gpu"
 flag is used.
@@ -641,16 +641,16 @@ not used, you must invoke the package intel command in your input
 script or via the "-pk intel" "command-line
 switch"_Run_options.html.
 
-For the KOKKOS package, the option defaults for GPUs are neigh = full, 
-neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default 
-value, comm = device, cuda/aware = on. When LAMMPS can safely detect 
-that CUDA-aware MPI is not available, the default value of cuda/aware 
-becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = 
-half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The 
-option neigh/thread = on when there are 16K atoms or less on an MPI 
-rank, otherwise it is "off". These settings are made automatically by 
-the required "-k on" "command-line switch"_Run_options.html. You can 
-change them by using the package kokkos command in your input script or 
+For the KOKKOS package, the option defaults for GPUs are neigh = full,
+neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default
+value, comm = device, cuda/aware = on. When LAMMPS can safely detect
+that CUDA-aware MPI is not available, the default value of cuda/aware
+becomes "off". For CPUs or Xeon Phis, the option defaults are neigh =
+half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The
+option neigh/thread = on when there are 16K atoms or less on an MPI
+rank, otherwise it is "off". These settings are made automatically by
+the required "-k on" "command-line switch"_Run_options.html. You can
+change them by using the package kokkos command in your input script or
 via the "-pk kokkos command-line switch"_Run_options.html.
 
 For the OMP package, the default is Nthreads = 0 and the option
diff --git a/doc/src/pair_e3b.txt b/doc/src/pair_e3b.txt
index 6d1f992ca1..832b4719c3 100644
--- a/doc/src/pair_e3b.txt
+++ b/doc/src/pair_e3b.txt
@@ -20,8 +20,8 @@ If the {preset} keyword is given, no others are needed.
 Otherwise, all are mandatory except for {neigh}.
 The {neigh} keyword is always optional. :l
   {preset} arg = {2011} or {2015} = which set of predefined parameters to use
-  	   2011 = use the potential parameters from "(Tainter 2011)"_#Tainter2011
-  	   2015 = use the potential parameters from "(Tainter 2015)"_#Tainter2015
+           2011 = use the potential parameters from "(Tainter 2011)"_#Tainter2011
+           2015 = use the potential parameters from "(Tainter 2015)"_#Tainter2015
   {Ea} arg = three-body energy for type A hydrogen bonding interactions (energy units)
   {Eb} arg = three-body energy for type B hydrogen bonding interactions (energy units)
   {Ec} arg = three-body energy for type C hydrogen bonding interactions (energy units)
diff --git a/doc/src/pair_granular.txt b/doc/src/pair_granular.txt
index f16cd9fe0b..d46bea2343 100644
--- a/doc/src/pair_granular.txt
+++ b/doc/src/pair_granular.txt
@@ -790,4 +790,4 @@ alternative contact force models during inelastic collisions. Powder
 Technology, 233, 30-46.
 
 :link(WaltonPC)
-[(Otis R. Walton)] Walton, O.R., Personal Communication	
+[(Otis R. Walton)] Walton, O.R., Personal Communication
diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt
index 5a2623ed89..b42027aada 100644
--- a/doc/src/pair_kolmogorov_crespi_full.txt
+++ b/doc/src/pair_kolmogorov_crespi_full.txt
@@ -43,8 +43,8 @@ when the tapper function is turned off. The formula of taper function
 can be found in pair style "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
 
 NOTE: This potential (ILP) is intended for interlayer interactions between two
-different layers of graphene. To perform a realistic simulation, this potential 
-must be used in combination with intralayer potential, such as 
+different layers of graphene. To perform a realistic simulation, this potential
+must be used in combination with intralayer potential, such as
 "AIREBO"_pair_airebo.html or "Tersoff"_pair_tersoff.html potential.
 To keep the intralayer properties unaffected, the interlayer interaction
 within the same layers should be avoided. Hence, each atom has to have a layer
diff --git a/doc/src/pair_mm3_switch3_coulgauss.txt b/doc/src/pair_mm3_switch3_coulgauss.txt
index 3e0e24150e..86e6a0d1d9 100644
--- a/doc/src/pair_mm3_switch3_coulgauss.txt
+++ b/doc/src/pair_mm3_switch3_coulgauss.txt
@@ -68,7 +68,7 @@ gamma (distance) :ul
 
 [Mixing, shift, table, tail correction, restart, rRESPA info]:
 
-Mixing rules are fixed for this style as defined above. 
+Mixing rules are fixed for this style as defined above.
 
 Shifting the potential energy is not necessary because the switching
 function ensures that the potential is zero at the cut-off.
diff --git a/doc/src/pair_oxdna2.txt b/doc/src/pair_oxdna2.txt
index 3e462f384d..35e59ac9f5 100644
--- a/doc/src/pair_oxdna2.txt
+++ b/doc/src/pair_oxdna2.txt
@@ -27,8 +27,8 @@ args = list of arguments for these particular styles :ul
   {oxdna2/stk} args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65
     seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength)
     T = temperature (oxDNA units, 0.1 = 300 K)
-    xi = temperature-independent coefficient in stacking strength 
-    kappa = coefficient of linear temperature dependence in stacking strength 
+    xi = temperature-independent coefficient in stacking strength
+    kappa = coefficient of linear temperature dependence in stacking strength
   {oxdna2/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
     seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength)
     eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs)
diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt
index 1fba74a188..37d1a1ed18 100644
--- a/doc/src/pair_snap.txt
+++ b/doc/src/pair_snap.txt
@@ -50,7 +50,7 @@ the SNAP potential files themselves.
 Only a single pair_coeff command is used with the {snap} style which
 specifies a SNAP coefficient file followed by a SNAP parameter file
 and then N additional arguments specifying the mapping of SNAP
-elements to LAMMPS atom types, where N is the number of 
+elements to LAMMPS atom types, where N is the number of
 LAMMPS atom types:
 
 SNAP coefficient file
@@ -79,7 +79,7 @@ The name of the SNAP coefficient file usually ends in the
 ".snapcoeff" extension. It may contain coefficients
 for many SNAP elements. The only requirement is that it
 contain at least those element names appearing in the
-LAMMPS mapping list. 
+LAMMPS mapping list.
 The name of the SNAP parameter file usually ends in the ".snapparam"
 extension. It contains a small number
 of parameters that define the overall form of the SNAP potential.
diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt
index 0d6471e07f..d903a3f07d 100644
--- a/doc/src/pair_spin_dipole.txt
+++ b/doc/src/pair_spin_dipole.txt
@@ -11,7 +11,7 @@ pair_style spin/dipole/long command :h3
 
 [Syntax:]
 
-pair_style spin/dipole/cut cutoff 
+pair_style spin/dipole/cut cutoff
 pair_style spin/dipole/long cutoff :pre
 
 cutoff = global cutoff for magnetic dipole energy and forces
@@ -21,7 +21,7 @@ cutoff = global cutoff for magnetic dipole energy and forces
 [Examples:]
 
 pair_style spin/dipole/cut 10.0
-pair_coeff * * 10.0 
+pair_coeff * * 10.0
 pair_coeff 2 3 8.0 :pre
 
 pair_style spin/dipole/long 9.0
@@ -32,24 +32,24 @@ pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
 [Description:]
 
 Style {spin/dipole/cut} computes a short-range dipole-dipole
-interaction between pairs of magnetic particles that each 
-have a magnetic spin. 
+interaction between pairs of magnetic particles that each
+have a magnetic spin.
 The magnetic dipole-dipole interactions are computed by the
-following formulas for the magnetic energy, magnetic precession 
+following formulas for the magnetic energy, magnetic precession
 vector omega and mechanical force between particles I and J.
 
 :c,image(Eqs/pair_spin_dipole.jpg)
 
-where si and sj are the spin on two magnetic particles, 
-r is their separation distance, and the vector e = (Ri - Rj)/|Ri - Rj| 
-is the direction vector between the two particles.  
+where si and sj are the spin on two magnetic particles,
+r is their separation distance, and the vector e = (Ri - Rj)/|Ri - Rj|
+is the direction vector between the two particles.
 
 Style {spin/dipole/long} computes long-range magnetic dipole-dipole
 interaction.
 A "kspace_style"_kspace_style.html must be defined to
-use this pair style.  Currently, "kspace_style 
+use this pair style.  Currently, "kspace_style
 ewald/dipole/spin"_kspace_style.html and "kspace_style
-pppm/dipole/spin"_kspace_style.html support long-range magnetic 
+pppm/dipole/spin"_kspace_style.html support long-range magnetic
 dipole-dipole interactions.
 
 :line
@@ -68,8 +68,8 @@ to be specified in an input script that reads a restart file.
 [Restrictions:]
 
 The {spin/dipole/cut} and {spin/dipole/long} styles are part of
-the SPIN package.  They are only enabled if LAMMPS was built with that 
-package.  See the "Build package"_Build_package.html doc page for more 
+the SPIN package.  They are only enabled if LAMMPS was built with that
+package.  See the "Build package"_Build_package.html doc page for more
 info.
 
 Using dipole/spin pair styles with {electron} "units"_units.html is not
diff --git a/doc/src/pair_spin_dmi.txt b/doc/src/pair_spin_dmi.txt
index 9ddff8a8dc..cca20d1136 100644
--- a/doc/src/pair_spin_dmi.txt
+++ b/doc/src/pair_spin_dmi.txt
@@ -15,11 +15,11 @@ pair_style spin/dmi cutoff :pre
 cutoff = global cutoff pair (distance in metal units) :ulb,l
 
 :ule
-	
+
 [Examples:]
 
 pair_style spin/dmi 4.0
-pair_coeff * * dmi 2.6 0.001 1.0 0.0 0.0	
+pair_coeff * * dmi 2.6 0.001 1.0 0.0 0.0
 pair_coeff 1 2 dmi 4.0 0.00109 0.0 0.0 1.0 :pre
 
 [Description:]
diff --git a/doc/src/pair_spin_neel.txt b/doc/src/pair_spin_neel.txt
index 009ef7947d..b255f23a09 100644
--- a/doc/src/pair_spin_neel.txt
+++ b/doc/src/pair_spin_neel.txt
@@ -15,7 +15,7 @@ pair_style spin/neel cutoff :pre
 cutoff = global cutoff pair (distance in metal units) :ulb,l
 
 :ule
-	
+
 [Examples:]
 
 pair_style spin/neel 4.0

From 27f9ae1017003ff19a074ef33e4bbc387997c278 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 08:37:32 -0400
Subject: [PATCH 135/237] evil tab removal

---
 src/USER-MISC/pair_ilp_graphene_hbn.h       | 2 +-
 src/USER-MISC/pair_kolmogorov_crespi_full.h | 2 +-
 src/kspace.h                                | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h
index ec6146fa33..5ca8eb64a7 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.h
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.h
@@ -48,7 +48,7 @@ class PairILPGrapheneHBN : public Pair {
   MyPage<int> *ipage;              // neighbor list pages
   int *ILP_numneigh;                // # of pair neighbors for each atom
   int **ILP_firstneigh;             // ptr to 1st neighbor of each atom
-  int tap_flag;			   // flag to turn on/off taper function
+  int tap_flag;                    // flag to turn on/off taper function
 
   struct Param {
     double z0,alpha,epsilon,C,delta,d,sR,reff,C6,S;
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h
index d2971e3fbc..c579788110 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.h
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h
@@ -48,7 +48,7 @@ class PairKolmogorovCrespiFull : public Pair {
   MyPage<int> *ipage;              // neighbor list pages
   int *KC_numneigh;                // # of pair neighbors for each atom
   int **KC_firstneigh;             // ptr to 1st neighbor of each atom
-  int tap_flag;			   // flag to turn on/off taper function
+  int tap_flag;                    // flag to turn on/off taper function
 
 
   struct Param {
diff --git a/src/kspace.h b/src/kspace.h
index c04a0db989..60df2345fd 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -44,7 +44,7 @@ class KSpace : protected Pointers {
   int dispersionflag;            // 1 if a LJ/dispersion solver
   int tip4pflag;                 // 1 if a TIP4P solver
   int dipoleflag;                // 1 if a dipole solver
-  int spinflag;			 // 1 if a spin solver
+  int spinflag;                  // 1 if a spin solver
   int differentiation_flag;
   int neighrequest_flag;         // used to avoid obsolete construction
                                  // of neighbor lists

From 7f037b6c3053d36ba51c2426a1f006abbf7be083 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 12:05:04 -0400
Subject: [PATCH 136/237] some more whitespace cleanup

---
 src/KOKKOS/npair_kokkos.h                   | 4 ++--
 src/KOKKOS/pair_gran_hooke_history_kokkos.h | 8 ++++----
 src/KSPACE/ewald_dipole.h                   | 6 +++---
 3 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 2a3994f584..7650bf3350 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -443,7 +443,7 @@ struct NPairKokkosBuildFunctorSize {
   const size_t sharedsize;
 
   NPairKokkosBuildFunctorSize(const NeighborKokkosExecute<DeviceType> &_c,
-			      const size_t _sharedsize): c(_c), sharedsize(_sharedsize) {};
+                              const size_t _sharedsize): c(_c), sharedsize(_sharedsize) {};
 
   KOKKOS_INLINE_FUNCTION
   void operator() (const int & i) const {
@@ -467,7 +467,7 @@ struct NPairKokkosBuildFunctorSize<LMPHostType,HALF_NEIGH,GHOST_NEWTON,TRI> {
   const size_t sharedsize;
 
   NPairKokkosBuildFunctorSize(const NeighborKokkosExecute<LMPHostType> &_c,
-			      const size_t _sharedsize): c(_c), sharedsize(_sharedsize) {};
+                              const size_t _sharedsize): c(_c), sharedsize(_sharedsize) {};
 
   KOKKOS_INLINE_FUNCTION
   void operator() (const int & i) const {
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
index 8d1778e091..e40353d970 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h
@@ -61,13 +61,13 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory {
   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;
+                    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;
+                         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;
diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h
index 741756487b..c8dd18565c 100644
--- a/src/KSPACE/ewald_dipole.h
+++ b/src/KSPACE/ewald_dipole.h
@@ -34,10 +34,10 @@ class EwaldDipole : public Ewald {
 
  protected:
   double musum,musqsum,mu2;
-  double **tk;			// field for torque 
-  double **vc;			// virial per k
+  double **tk;                  // field for torque
+  double **vc;                  // virial per k
 
-  void musum_musq(); 
+  void musum_musq();
   double rms_dipole(int, double, bigint);
   virtual void eik_dot_r();
   void slabcorr();

From 5cf0a5bf6d30fd87d093a909aec5febc93c9ce99 Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Tue, 17 Sep 2019 09:31:51 -0700
Subject: [PATCH 137/237] USER-INTEL: Reverting whitespace in Makefiles from
 last changes.

---
 src/MAKE/OPTIONS/Makefile.intel_cpu          | 2 +-
 src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi | 2 +-
 src/MAKE/OPTIONS/Makefile.intel_cpu_mpich    | 2 +-
 src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi  | 2 +-
 src/MAKE/OPTIONS/Makefile.knl                | 9 ++++-----
 5 files changed, 8 insertions(+), 9 deletions(-)

diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu
index dd3e11ca1d..57e25e30cd 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu
@@ -9,7 +9,7 @@ SHELL = /bin/sh
 CC =		mpiicpc 
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
-CCFLAGS =	      -qopenmp -qno-offload -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
                 -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
index 3dc8449d14..1731203cb0 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
@@ -9,7 +9,7 @@ SHELL = /bin/sh
 CC =		mpiicpc 
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
-CCFLAGS =	      -qopenmp -qno-offload -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
                 -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
index a59b7d1d3a..9419537006 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich
@@ -9,7 +9,7 @@ SHELL = /bin/sh
 CC =		mpicxx -cxx=icc
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
-CCFLAGS =	      -qopenmp -qno-offload -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
                 -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
index e285102426..c983943f5e 100644
--- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
+++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi
@@ -10,7 +10,7 @@ export OMPI_CXX = icc
 CC =		mpicxx
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
                 -qopt-zmm-usage=high
-CCFLAGS =	      -qopenmp -qno-offload -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
                 -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl
index 7ad806c100..a361e9e258 100644
--- a/src/MAKE/OPTIONS/Makefile.knl
+++ b/src/MAKE/OPTIONS/Makefile.knl
@@ -8,15 +8,15 @@ SHELL = /bin/sh
 
 CC =		mpiicpc
 OPTFLAGS =      -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	      -qopenmp -qno-offload -ansi-alias -restrict \
+CCFLAGS =	-qopenmp -qno-offload -ansi-alias -restrict \
                 -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
                 -I$(MKLROOT)/include
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
 LINK =		mpiicpc
-LINKFLAGS =	-qopenmp $(OPTFLAGS)
-LIB =           -ltbbmalloc
+LINKFLAGS =	-qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/
+LIB =           -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 SIZE =		size
 
 ARCHIVE =	ar
@@ -55,8 +55,7 @@ MPI_LIB =
 
 FFT_INC =       -DFFT_MKL -DFFT_SINGLE
 FFT_PATH = 
-FFT_LIB =       -L$(MKLROOT)/lib/intel64/ -lmkl_intel_ilp64 \
-                -lmkl_sequential -lmkl_core	
+FFT_LIB =
 
 # JPEG and/or PNG library
 # see discussion in Section 2.2 (step 7) of manual

From 8ff6122560d2e6f83035cd6b3dbd70f82c86f348 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 14:48:11 -0400
Subject: [PATCH 138/237] correct documentation of improper style fourier

---
 doc/src/improper_fourier.txt | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/doc/src/improper_fourier.txt b/doc/src/improper_fourier.txt
index 1b569b3894..f4f59ed636 100644
--- a/doc/src/improper_fourier.txt
+++ b/doc/src/improper_fourier.txt
@@ -16,7 +16,7 @@ improper_style fourier :pre
 [Examples:]
 
 improper_style fourier
-improper_coeff 1 100.0 180.0 :pre
+improper_coeff 1 100.0 0.0 1.0 0.5 1 :pre
 
 [Description:]
 
@@ -24,12 +24,12 @@ The {fourier} improper style uses the following potential:
 
 :c,image(Eqs/improper_fourier.jpg)
 
-where K is the force constant and omega is the angle between the IL
-axis and the IJK plane:
+where K is the force constant, C0, C1, C2 are dimensionless coefficients,
+and omega is the angle between the IL axis and the IJK plane:
 
 :c,image(JPG/umbrella.jpg)
 
-If all parameter (see bellow) is not zero, the all the three possible angles will taken in account.
+If all parameter (see below) is not zero, the all the three possible angles will taken in account.
 
 The following coefficients must be defined for each improper type via
 the "improper_coeff"_improper_coeff.html command as in the example
@@ -38,10 +38,10 @@ above, or in the data file or restart files read by the
 commands:
 
 K (energy)
-C0 (real)
-C1 (real)
-C2 (real)
-all  (integer >= 0) :ul
+C0 (unitless)
+C1 (unitless)
+C2 (unitless)
+all  (0 or 1, optional) :ul
 
 :line
 

From d4d5f241ebe1e49bbb2c3ae16dbc9fc217b2a75c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 14:48:58 -0400
Subject: [PATCH 139/237] use improper style fourier instead of non-existing
 style opls

---
 examples/USER/drude/toluene/data.toluene      |   8 +-
 examples/USER/drude/toluene/in.toluene.lang   |   4 +-
 examples/USER/drude/toluene/in.toluene.nh     |   4 +-
 .../toluene/log.27Nov18.toluene.lang.g++.1    |  14 -
 .../toluene/log.27Nov18.toluene.lang.g++.4    |  14 -
 .../toluene/log.27Nov18.toluene.nh.g++.1      |  14 -
 .../toluene/log.27Nov18.toluene.nh.g++.4      |  14 -
 .../toluene/log.7Aug19.toluene.lang.g++.1     | 254 +++++++++++++++++
 .../toluene/log.7Aug19.toluene.lang.g++.4     | 254 +++++++++++++++++
 .../drude/toluene/log.7Aug19.toluene.nh.g++.1 | 262 ++++++++++++++++++
 .../drude/toluene/log.7Aug19.toluene.nh.g++.4 | 262 ++++++++++++++++++
 11 files changed, 1040 insertions(+), 64 deletions(-)
 delete mode 100644 examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1
 delete mode 100644 examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4
 delete mode 100644 examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1
 delete mode 100644 examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4
 create mode 100644 examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1
 create mode 100644 examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4
 create mode 100644 examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1
 create mode 100644 examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4

diff --git a/examples/USER/drude/toluene/data.toluene b/examples/USER/drude/toluene/data.toluene
index 48d44016d7..d67af7c311 100644
--- a/examples/USER/drude/toluene/data.toluene
+++ b/examples/USER/drude/toluene/data.toluene
@@ -79,10 +79,10 @@ Dihedral Coeffs
 
 Improper Coeffs
 
-   1    0.0000    2.1999    0.0000    0.0000 # CAO-CAO-CAT-CTT
-   2    0.0000    2.1999    0.0000    0.0000 # CAT-CAM-CAO-HAT
-   3    0.0000    2.1999    0.0000    0.0000 # CAO-CAP-CAM-HAT
-   4    0.0000    2.1999    0.0000    0.0000 # CAM-CAM-CAP-HAT
+   1    2.1999    0.0000    0.0000   -1.0000 0 # CAO-CAO-CAT-CTT
+   2    2.1999    0.0000    0.0000   -1.0000 0 # CAT-CAM-CAO-HAT
+   3    2.1999    0.0000    0.0000   -1.0000 0 # CAO-CAP-CAM-HAT
+   4    2.1999    0.0000    0.0000   -1.0000 0 # CAM-CAM-CAP-HAT
 
 Atoms
 
diff --git a/examples/USER/drude/toluene/in.toluene.lang b/examples/USER/drude/toluene/in.toluene.lang
index 8f00c24a4b..ba40a3bcde 100644
--- a/examples/USER/drude/toluene/in.toluene.lang
+++ b/examples/USER/drude/toluene/in.toluene.lang
@@ -7,7 +7,7 @@ atom_style full
 bond_style harmonic
 angle_style harmonic
 dihedral_style opls
-improper_style opls
+improper_style fourier
 special_bonds lj/coul 0.0 0.0 0.5
 
 pair_style lj/cut/thole/long 2.600 8.0 8.0
@@ -109,7 +109,7 @@ fix fNPH all nve
 
 compute cTEMP all temp/drude
 
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
 thermo 50
 
 timestep 0.5
diff --git a/examples/USER/drude/toluene/in.toluene.nh b/examples/USER/drude/toluene/in.toluene.nh
index 05b35ca919..7a5aecc579 100644
--- a/examples/USER/drude/toluene/in.toluene.nh
+++ b/examples/USER/drude/toluene/in.toluene.nh
@@ -7,7 +7,7 @@ atom_style full
 bond_style harmonic
 angle_style harmonic
 dihedral_style opls
-improper_style opls
+improper_style fourier
 special_bonds lj/coul 0.0 0.0 0.5
 
 pair_style lj/cut/thole/long 2.600 8.0 8.0
@@ -115,7 +115,7 @@ fix fINVERSE all drude/transform/inverse
 
 fix fMOMENTUM all momentum 100 linear 1 1 1
 
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
 thermo 50
 
 timestep 0.5
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1 b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1
deleted file mode 100644
index 08cc2f0f5c..0000000000
--- a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Langevin)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-ERROR: Unknown improper style opls (src/force.cpp:634)
-Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4 b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4
deleted file mode 100644
index 08cc2f0f5c..0000000000
--- a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Langevin)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-ERROR: Unknown improper style opls (src/force.cpp:634)
-Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1 b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1
deleted file mode 100644
index a6807f8ee1..0000000000
--- a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Nose-Hoover)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-ERROR: Unknown improper style opls (src/force.cpp:634)
-Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4 b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4
deleted file mode 100644
index a6807f8ee1..0000000000
--- a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Nose-Hoover)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-ERROR: Unknown improper style opls (src/force.cpp:634)
-Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1 b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1
new file mode 100644
index 0000000000..71ffdb0c8c
--- /dev/null
+++ b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1
@@ -0,0 +1,254 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Langevin)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style fourier
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/thole/long 2.600 8.0 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.toluene extra/special/per/atom 1
+  orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  5500 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  8 = max dihedrals/atom
+  scanning impropers ...
+  2 = max impropers/atom
+  reading bonds ...
+  5500 bonds
+  reading angles ...
+  6000 angles
+  reading dihedrals ...
+  6000 dihedrals
+  reading impropers ...
+  1500 impropers
+  5 = max # of 1-2 neighbors
+  10 = max # of 1-3 neighbors
+  16 = max # of 1-4 neighbors
+  20 = max # of special neighbors
+  special bonds CPU = 0.00199628 secs
+  read_data CPU = 0.0169649 secs
+
+comm_modify vel yes
+
+group gTOLUENE molecule 1:250
+5500 atoms in group gTOLUENE
+group gCORES type 1 2 3 4 5 6 7
+3750 atoms in group gCORES
+group gDRUDES type 8 9 10 11 12
+1750 atoms in group gDRUDES
+
+pair_coeff    1    1 0.069998 3.550000 1.620000 # CAT CAT
+pair_coeff    1    2 0.069998 3.550000 1.620000 # CAT CAO
+pair_coeff    1    3 0.069998 3.550000 1.620000 # CAT CAM
+pair_coeff    1    4 0.069998 3.550000 1.620000 # CAT CAP
+pair_coeff    1    5 0.067968 3.524911 1.620000 # CAT CTT
+pair_coeff    1    6 0.045825 2.931041 0.000000 # CAT HAT
+pair_coeff    1    7 0.045825 2.931041 0.000000 # CAT HT
+pair_coeff    2    2 0.069998 3.550000 1.620000 # CAO CAO
+pair_coeff    2    3 0.069998 3.550000 1.620000 # CAO CAM
+pair_coeff    2    4 0.069998 3.550000 1.620000 # CAO CAP
+pair_coeff    2    5 0.067968 3.524911 1.620000 # CAO CTT
+pair_coeff    2    6 0.045825 2.931041 0.000000 # CAO HAT
+pair_coeff    2    7 0.045825 2.931041 0.000000 # CAO HT
+pair_coeff    3    3 0.069998 3.550000 1.620000 # CAM CAM
+pair_coeff    3    4 0.069998 3.550000 1.620000 # CAM CAP
+pair_coeff    3    5 0.067968 3.524911 1.620000 # CAM CTT
+pair_coeff    3    6 0.045825 2.931041 0.000000 # CAM HAT
+pair_coeff    3    7 0.045825 2.931041 0.000000 # CAM HT
+pair_coeff    4    4 0.069998 3.550000 1.620000 # CAP CAP
+pair_coeff    4    5 0.067968 3.524911 1.620000 # CAP CTT
+pair_coeff    4    6 0.045825 2.931041 0.000000 # CAP HAT
+pair_coeff    4    7 0.045825 2.931041 0.000000 # CAP HT
+pair_coeff    5    5 0.065997 3.500000 1.620000 # CTT CTT
+pair_coeff    5    6 0.044496 2.910326 0.000000 # CTT HAT
+pair_coeff    5    7 0.044496 2.910326 0.000000 # CTT HT
+pair_coeff    6    6 0.029999 2.420000 0.000000 # HAT HAT
+pair_coeff    6    7 0.029999 2.420000 0.000000 # HAT HT
+pair_coeff    7    7 0.029999 2.420000 0.000000 # HT HT
+pair_coeff    1    8 0.000000 0.000000 1.620000 # CAT D_CAT
+pair_coeff    1    9 0.000000 0.000000 1.620000 # CAT D_CAO
+pair_coeff    1   10 0.000000 0.000000 1.620000 # CAT D_CAM
+pair_coeff    1   11 0.000000 0.000000 1.620000 # CAT D_CAP
+pair_coeff    1   12 0.000000 0.000000 1.620000 # CAT D_CTT
+pair_coeff    2    8 0.000000 0.000000 1.620000 # CAO D_CAT
+pair_coeff    2    9 0.000000 0.000000 1.620000 # CAO D_CAO
+pair_coeff    2   10 0.000000 0.000000 1.620000 # CAO D_CAM
+pair_coeff    2   11 0.000000 0.000000 1.620000 # CAO D_CAP
+pair_coeff    2   12 0.000000 0.000000 1.620000 # CAO D_CTT
+pair_coeff    3    8 0.000000 0.000000 1.620000 # CAM D_CAT
+pair_coeff    3    9 0.000000 0.000000 1.620000 # CAM D_CAO
+pair_coeff    3   10 0.000000 0.000000 1.620000 # CAM D_CAM
+pair_coeff    3   11 0.000000 0.000000 1.620000 # CAM D_CAP
+pair_coeff    3   12 0.000000 0.000000 1.620000 # CAM D_CTT
+pair_coeff    4    8 0.000000 0.000000 1.620000 # CAP D_CAT
+pair_coeff    4    9 0.000000 0.000000 1.620000 # CAP D_CAO
+pair_coeff    4   10 0.000000 0.000000 1.620000 # CAP D_CAM
+pair_coeff    4   11 0.000000 0.000000 1.620000 # CAP D_CAP
+pair_coeff    4   12 0.000000 0.000000 1.620000 # CAP D_CTT
+pair_coeff    5    8 0.000000 0.000000 1.620000 # CTT D_CAT
+pair_coeff    5    9 0.000000 0.000000 1.620000 # CTT D_CAO
+pair_coeff    5   10 0.000000 0.000000 1.620000 # CTT D_CAM
+pair_coeff    5   11 0.000000 0.000000 1.620000 # CTT D_CAP
+pair_coeff    5   12 0.000000 0.000000 1.620000 # CTT D_CTT
+pair_coeff    8    8 0.000000 0.000000 1.620000 # D_CAT D_CAT
+pair_coeff    8    9 0.000000 0.000000 1.620000 # D_CAT D_CAO
+pair_coeff    8   10 0.000000 0.000000 1.620000 # D_CAT D_CAM
+pair_coeff    8   11 0.000000 0.000000 1.620000 # D_CAT D_CAP
+pair_coeff    8   12 0.000000 0.000000 1.620000 # D_CAT D_CTT
+pair_coeff    9    9 0.000000 0.000000 1.620000 # D_CAO D_CAO
+pair_coeff    9   10 0.000000 0.000000 1.620000 # D_CAO D_CAM
+pair_coeff    9   11 0.000000 0.000000 1.620000 # D_CAO D_CAP
+pair_coeff    9   12 0.000000 0.000000 1.620000 # D_CAO D_CTT
+pair_coeff   10   10 0.000000 0.000000 1.620000 # D_CAM D_CAM
+pair_coeff   10   11 0.000000 0.000000 1.620000 # D_CAM D_CAP
+pair_coeff   10   12 0.000000 0.000000 1.620000 # D_CAM D_CTT
+pair_coeff   11   11 0.000000 0.000000 1.620000 # D_CAP D_CAP
+pair_coeff   11   12 0.000000 0.000000 1.620000 # D_CAP D_CTT
+pair_coeff   12   12 0.000000 0.000000 1.620000 # D_CTT D_CTT
+
+neighbor 2.0 bin
+
+variable vTEMP   equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS  equal 1.0
+
+velocity gCORES  create ${vTEMP} 12345
+velocity gCORES  create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C C C C N N D D D D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
+  1250 = # of size 2 clusters
+  0 = # of size 3 clusters
+  250 = # of size 4 clusters
+  0 = # of frozen angles
+  find clusters CPU = 0.000807762 secs
+
+fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
+fix fNPH all nve
+
+compute cTEMP all temp/drude
+
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
+  G vector (1/distance) = 0.382011
+  grid = 40 40 40
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0325934
+  estimated relative force accuracy = 9.8154e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 103823 64000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 19
+New max number of 1-2 to 1-4 neighbors: 20 (+1)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10
+  ghost atom cutoff = 10
+  binsize = 5, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/thole/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes
+Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
+       0    11086.347    2910.7282    202.07402    8175.6191    6565.4851    20.333365 1.0706727e-06     -3299.85    4972.8631    1306116.6   -1306199.8     40273.68    48631.318    314.89553    3.1777821 
+      50    4782.1702    4728.7435    328.28767    53.426722    1812.2203    685.37824    683.70917   -3277.1645    797.34329    1305983.2   -1306631.2    16874.358    48631.318    448.52419    116.25477 
+     100    2906.0879    3699.8031    256.85465    -793.7152    978.15364    778.36908    862.30899   -3270.1722    468.44888    1306096.8   -1306707.6    15631.384    48631.318    382.26408    35.748403 
+     150    2089.0918    3593.0499    249.44342   -1503.9581    751.32283    803.47802     668.4757   -3277.5983    128.17444    1306138.5   -1306716.3     15193.04    48631.318    384.75632    10.892446 
+     200    1547.3302     3248.639    225.53309   -1701.3089    699.65977    814.31164    692.83227   -3276.3957   -66.671816    1306160.9   -1306725.9    13787.676    48631.318    351.28242    3.8458668 
+     250    1177.9323     3095.949    214.93276   -1918.0167    688.87262    842.44531    615.89218   -3278.4465   -210.06178    1306154.3     -1306731    8808.5835    48631.318     335.8115    1.8330994 
+     300    895.90313    2870.3451    199.27046    -1974.442    734.95873    858.58147    624.00862   -3278.6022   -342.01951    1306163.6     -1306735    3388.4841    48631.318    311.56815    1.2987715 
+     350    669.25785    2764.9587    191.95413   -2095.7009    662.44028    860.79714    602.69567    -3278.776   -376.37081    1306172.3   -1306738.8    8494.9184    48631.318    300.19414    1.1358594 
+     400    531.21609    2722.6775    189.01881   -2191.4614    684.34049    868.77818    576.86096   -3280.1649   -459.66591      1306160   -1306741.6    6726.3087    48631.318    295.59622    1.1315427 
+     450    427.05425    2611.7588     181.3184   -2184.7046     719.2042    891.88178     591.2282    -3279.339   -534.65069    1306172.2   -1306745.2    2398.5394    48631.318    283.56126    1.0726045 
+     500    310.44891    2556.0967    177.45412   -2245.6477    720.86526    841.50195     586.3417   -3279.3029   -539.81715    1306169.5   -1306744.8     3028.595    48631.318    277.52314    1.0406334 
+     550    207.83114    2531.3051    175.73299   -2323.4739    674.71188     855.2132    555.53227   -3280.0378   -553.93222    1306171.9   -1306746.9    4609.4408    48631.318    274.80629    1.0748601 
+     600     88.81557    2459.9059    170.77619   -2371.0903     692.4485    834.47484    550.85905   -3280.9086   -595.31802    1306171.4     -1306744    2107.9995    48631.318    267.06312    1.0301965 
+     650    75.616307    2416.9747    167.79573   -2341.3584    703.57186    869.98959    564.81201   -3280.7522    -619.8016      1306168   -1306747.2    1236.4829    48631.318     262.3542    1.0968447 
+     700    49.832719    2415.7344    167.70963   -2365.9017    683.61663    882.67915    555.23571   -3280.7778   -615.06862    1306159.9   -1306751.4    2985.7048    48631.318    262.23095    1.0762424 
+     750    41.513638     2427.218    168.50687   -2385.7044    698.87619     863.2938    564.58197   -3280.0156   -637.29964    1306160.1   -1306755.3     1653.117    48631.318    263.49803    1.0451977 
+     800    109.53032    2481.9041    172.30339   -2372.3738    697.22709    897.36555    561.28745   -3280.6784   -651.29564      1306155   -1306751.3    1219.8761    48631.318    269.43698    1.0647792 
+     850    98.142203    2502.3132    173.72026    -2404.171     696.5382    878.83293    566.44302   -3280.2837   -663.94587    1306155.6   -1306757.4    1122.7487    48631.318    271.67716     1.030267 
+     900    62.992675    2409.7324    167.29295   -2346.7397    722.00541    896.64662    560.66083   -3279.4915   -644.05458    1306153.6   -1306756.1     1604.295    48631.318    261.58656    1.0609836 
+     950    5.6677468    2403.5067    166.86073    -2397.839    725.07222    891.00249    556.81977   -3279.7848   -672.66389      1306141   -1306759.2    1019.1694    48631.318    260.91187    1.0562387 
+    1000    38.526968      2444.97    169.73928   -2406.4431    704.72993    920.68493    534.59035   -3281.2673   -667.78091    1306141.1   -1306758.5    486.79846    48631.318    265.39928     1.098473 
+    1050    21.698026    2388.6306    165.82798   -2366.9326    712.15539    934.39244    546.92027   -3281.1469    -654.7449    1306137.4   -1306761.9    1556.1256    48631.318    259.28203    1.0760765 
+    1100   -26.971225    2433.8428    168.96678    -2460.814    710.11081    881.19212    524.51547   -3281.7925   -667.53202    1306137.1   -1306764.4    1203.8971    48631.318    264.20441    1.0706085 
+    1150   -49.171269    2375.9688    164.94895     -2425.14    729.78127    918.79575    518.21967   -3281.6542    -675.7239    1306130.4     -1306765    229.44016    48631.318    257.89845     1.086519 
+    1200   -53.421342    2422.0091    168.14524   -2475.4304    710.67274     884.2589    523.32524   -3282.2275   -674.49333    1306130.9   -1306767.9   -131.09655    48631.318    262.91124    1.0804821 
+    1250   -58.534776    2394.4031    166.22873   -2452.9378    680.27486    909.58096    532.81959   -3281.5551   -653.13731      1306127   -1306767.9    546.96357    48631.318    259.92916    1.0424914 
+    1300   -24.151217    2431.9902    168.83817   -2456.1414    681.27127    919.39245    536.41899   -3281.3717   -661.90875    1306121.6   -1306771.5    1455.7512    48631.318    264.00712    1.0630558 
+    1350   -38.973062    2438.6194     169.2984   -2477.5925    707.96118    912.62518    519.44533   -3281.6739   -687.67183    1306126.1   -1306774.4   -1470.4442    48631.318    264.70225    1.1091537 
+    1400    11.896539    2384.5407    165.54404   -2372.6442    719.03374    950.93261     550.5639   -3280.4581    -663.4921      1306122   -1306771.3    465.12854    48631.318    258.83564    1.0785364 
+    1450   -13.118691    2436.6246    169.15991   -2449.7433    661.04397    933.07103    561.29537   -3280.6997   -672.68495    1306123.9   -1306775.7   -108.46564    48631.318    264.50636    1.0718787 
+    1500   -38.151755    2417.4849    167.83116   -2455.6367    688.81484    892.35701    565.29013   -3279.6716    -662.1817    1306116.9   -1306777.2    517.89634    48631.318    262.44549    1.0338083 
+    1550   -71.663334    2405.7016    167.01311   -2477.3649    681.78925    876.31247      559.003    -3280.451   -649.16641    1306112.8   -1306777.7    925.49349    48631.318      261.148    1.0609731 
+    1600   -13.900431     2419.481    167.96973   -2433.3814    718.46559    909.67964    559.06779   -3280.8163    -667.6092      1306108   -1306780.2     13.95808    48631.318    262.63632     1.080229 
+    1650   -16.403222     2431.075    168.77464   -2447.4783    710.99509    907.65662    551.60307   -3279.8852   -661.52624    1306104.5   -1306780.8    726.89923    48631.318    263.91553    1.0489963 
+    1700   -18.555086    2438.2062    169.26971   -2456.7613    665.90475    943.02217    542.86579   -3280.9017   -657.99229      1306108   -1306777.7    801.41078    48631.318    264.67663    1.0750708 
+    1750   -6.9249446    2443.9707     169.6699   -2450.8956    733.23573    890.06857    560.83229    -3280.362   -670.93883    1306098.3   -1306782.1    47.037748    48631.318    265.30892    1.0661143 
+    1800   -21.686222    2434.3375    169.00113   -2456.0237    729.35297     899.9733    561.59516   -3280.4727   -680.98901    1306096.5     -1306782    495.63617    48631.318    264.25723    1.0723683 
+    1850   -72.916947    2408.8254    167.22998   -2481.7423    683.24984    904.13282    549.97726   -3279.6699   -652.63212    1306099.2     -1306786   -120.61674    48631.318    261.48504    1.0659808 
+    1900     -55.4099     2415.455    167.69023   -2470.8649     700.4473    904.72264     565.5266   -3280.4533   -673.23082    1306099.6   -1306787.4    202.15936    48631.318    262.20353    1.0709756 
+    1950   -79.877997    2409.2307    167.25812   -2489.1087     695.9536     894.4541     564.7034   -3279.3581   -680.33472    1306100.8   -1306785.3    213.72828    48631.318    261.52921    1.0658433 
+    2000   -102.20457    2399.4263    166.57746   -2501.6309    689.67819    894.58596    565.53233   -3280.7595   -680.39032    1306096.4   -1306786.6    1113.7499    48631.318    260.46311    1.0647045 
+Loop time of 68.4185 on 1 procs for 2000 steps with 5500 atoms
+
+Performance: 1.263 ns/day, 19.005 hours/ns, 29.232 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    | 48.825     | 48.825     | 48.825     |   0.0 | 71.36
+Bond    | 2.8852     | 2.8852     | 2.8852     |   0.0 |  4.22
+Kspace  | 13.795     | 13.795     | 13.795     |   0.0 | 20.16
+Neigh   | 1.0731     | 1.0731     | 1.0731     |   0.0 |  1.57
+Comm    | 0.27067    | 0.27067    | 0.27067    |   0.0 |  0.40
+Output  | 0.0031168  | 0.0031168  | 0.0031168  |   0.0 |  0.00
+Modify  | 1.5207     | 1.5207     | 1.5207     |   0.0 |  2.22
+Other   |            | 0.04541    |            |       |  0.07
+
+Nlocal:    5500 ave 5500 max 5500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    13157 ave 13157 max 13157 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.33822e+06 ave 1.33822e+06 max 1.33822e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1338215
+Ave neighs/atom = 243.312
+Ave special neighs/atom = 15.6364
+Neighbor list builds = 32
+Dangerous builds = 0
+Total wall time: 0:01:08
diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4 b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4
new file mode 100644
index 0000000000..df7d58ac88
--- /dev/null
+++ b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4
@@ -0,0 +1,254 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Langevin)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style fourier
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/thole/long 2.600 8.0 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.toluene extra/special/per/atom 1
+  orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  5500 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  8 = max dihedrals/atom
+  scanning impropers ...
+  2 = max impropers/atom
+  reading bonds ...
+  5500 bonds
+  reading angles ...
+  6000 angles
+  reading dihedrals ...
+  6000 dihedrals
+  reading impropers ...
+  1500 impropers
+  5 = max # of 1-2 neighbors
+  10 = max # of 1-3 neighbors
+  16 = max # of 1-4 neighbors
+  20 = max # of special neighbors
+  special bonds CPU = 0.000747919 secs
+  read_data CPU = 0.0168228 secs
+
+comm_modify vel yes
+
+group gTOLUENE molecule 1:250
+5500 atoms in group gTOLUENE
+group gCORES type 1 2 3 4 5 6 7
+3750 atoms in group gCORES
+group gDRUDES type 8 9 10 11 12
+1750 atoms in group gDRUDES
+
+pair_coeff    1    1 0.069998 3.550000 1.620000 # CAT CAT
+pair_coeff    1    2 0.069998 3.550000 1.620000 # CAT CAO
+pair_coeff    1    3 0.069998 3.550000 1.620000 # CAT CAM
+pair_coeff    1    4 0.069998 3.550000 1.620000 # CAT CAP
+pair_coeff    1    5 0.067968 3.524911 1.620000 # CAT CTT
+pair_coeff    1    6 0.045825 2.931041 0.000000 # CAT HAT
+pair_coeff    1    7 0.045825 2.931041 0.000000 # CAT HT
+pair_coeff    2    2 0.069998 3.550000 1.620000 # CAO CAO
+pair_coeff    2    3 0.069998 3.550000 1.620000 # CAO CAM
+pair_coeff    2    4 0.069998 3.550000 1.620000 # CAO CAP
+pair_coeff    2    5 0.067968 3.524911 1.620000 # CAO CTT
+pair_coeff    2    6 0.045825 2.931041 0.000000 # CAO HAT
+pair_coeff    2    7 0.045825 2.931041 0.000000 # CAO HT
+pair_coeff    3    3 0.069998 3.550000 1.620000 # CAM CAM
+pair_coeff    3    4 0.069998 3.550000 1.620000 # CAM CAP
+pair_coeff    3    5 0.067968 3.524911 1.620000 # CAM CTT
+pair_coeff    3    6 0.045825 2.931041 0.000000 # CAM HAT
+pair_coeff    3    7 0.045825 2.931041 0.000000 # CAM HT
+pair_coeff    4    4 0.069998 3.550000 1.620000 # CAP CAP
+pair_coeff    4    5 0.067968 3.524911 1.620000 # CAP CTT
+pair_coeff    4    6 0.045825 2.931041 0.000000 # CAP HAT
+pair_coeff    4    7 0.045825 2.931041 0.000000 # CAP HT
+pair_coeff    5    5 0.065997 3.500000 1.620000 # CTT CTT
+pair_coeff    5    6 0.044496 2.910326 0.000000 # CTT HAT
+pair_coeff    5    7 0.044496 2.910326 0.000000 # CTT HT
+pair_coeff    6    6 0.029999 2.420000 0.000000 # HAT HAT
+pair_coeff    6    7 0.029999 2.420000 0.000000 # HAT HT
+pair_coeff    7    7 0.029999 2.420000 0.000000 # HT HT
+pair_coeff    1    8 0.000000 0.000000 1.620000 # CAT D_CAT
+pair_coeff    1    9 0.000000 0.000000 1.620000 # CAT D_CAO
+pair_coeff    1   10 0.000000 0.000000 1.620000 # CAT D_CAM
+pair_coeff    1   11 0.000000 0.000000 1.620000 # CAT D_CAP
+pair_coeff    1   12 0.000000 0.000000 1.620000 # CAT D_CTT
+pair_coeff    2    8 0.000000 0.000000 1.620000 # CAO D_CAT
+pair_coeff    2    9 0.000000 0.000000 1.620000 # CAO D_CAO
+pair_coeff    2   10 0.000000 0.000000 1.620000 # CAO D_CAM
+pair_coeff    2   11 0.000000 0.000000 1.620000 # CAO D_CAP
+pair_coeff    2   12 0.000000 0.000000 1.620000 # CAO D_CTT
+pair_coeff    3    8 0.000000 0.000000 1.620000 # CAM D_CAT
+pair_coeff    3    9 0.000000 0.000000 1.620000 # CAM D_CAO
+pair_coeff    3   10 0.000000 0.000000 1.620000 # CAM D_CAM
+pair_coeff    3   11 0.000000 0.000000 1.620000 # CAM D_CAP
+pair_coeff    3   12 0.000000 0.000000 1.620000 # CAM D_CTT
+pair_coeff    4    8 0.000000 0.000000 1.620000 # CAP D_CAT
+pair_coeff    4    9 0.000000 0.000000 1.620000 # CAP D_CAO
+pair_coeff    4   10 0.000000 0.000000 1.620000 # CAP D_CAM
+pair_coeff    4   11 0.000000 0.000000 1.620000 # CAP D_CAP
+pair_coeff    4   12 0.000000 0.000000 1.620000 # CAP D_CTT
+pair_coeff    5    8 0.000000 0.000000 1.620000 # CTT D_CAT
+pair_coeff    5    9 0.000000 0.000000 1.620000 # CTT D_CAO
+pair_coeff    5   10 0.000000 0.000000 1.620000 # CTT D_CAM
+pair_coeff    5   11 0.000000 0.000000 1.620000 # CTT D_CAP
+pair_coeff    5   12 0.000000 0.000000 1.620000 # CTT D_CTT
+pair_coeff    8    8 0.000000 0.000000 1.620000 # D_CAT D_CAT
+pair_coeff    8    9 0.000000 0.000000 1.620000 # D_CAT D_CAO
+pair_coeff    8   10 0.000000 0.000000 1.620000 # D_CAT D_CAM
+pair_coeff    8   11 0.000000 0.000000 1.620000 # D_CAT D_CAP
+pair_coeff    8   12 0.000000 0.000000 1.620000 # D_CAT D_CTT
+pair_coeff    9    9 0.000000 0.000000 1.620000 # D_CAO D_CAO
+pair_coeff    9   10 0.000000 0.000000 1.620000 # D_CAO D_CAM
+pair_coeff    9   11 0.000000 0.000000 1.620000 # D_CAO D_CAP
+pair_coeff    9   12 0.000000 0.000000 1.620000 # D_CAO D_CTT
+pair_coeff   10   10 0.000000 0.000000 1.620000 # D_CAM D_CAM
+pair_coeff   10   11 0.000000 0.000000 1.620000 # D_CAM D_CAP
+pair_coeff   10   12 0.000000 0.000000 1.620000 # D_CAM D_CTT
+pair_coeff   11   11 0.000000 0.000000 1.620000 # D_CAP D_CAP
+pair_coeff   11   12 0.000000 0.000000 1.620000 # D_CAP D_CTT
+pair_coeff   12   12 0.000000 0.000000 1.620000 # D_CTT D_CTT
+
+neighbor 2.0 bin
+
+variable vTEMP   equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS  equal 1.0
+
+velocity gCORES  create ${vTEMP} 12345
+velocity gCORES  create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C C C C N N D D D D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
+  1250 = # of size 2 clusters
+  0 = # of size 3 clusters
+  250 = # of size 4 clusters
+  0 = # of frozen angles
+  find clusters CPU = 0.000355244 secs
+
+fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
+fix fNPH all nve
+
+compute cTEMP all temp/drude
+
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
+  G vector (1/distance) = 0.382011
+  grid = 40 40 40
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0325934
+  estimated relative force accuracy = 9.8154e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 34263 16000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 19
+New max number of 1-2 to 1-4 neighbors: 20 (+1)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10
+  ghost atom cutoff = 10
+  binsize = 5, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/thole/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes
+Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
+       0    11086.347    2910.7282    202.07402    8175.6191    6565.4851    20.333365 1.0706727e-06     -3299.85    4972.8631    1306116.6   -1306199.8     40273.68    48631.318    314.89553    3.1777821 
+      50    4712.9507    4669.1606    324.15119    43.790082     1798.561    670.61319    690.16967   -3276.9493      811.643    1305983.2   -1306633.5    17164.771    48631.318    442.24313    116.13094 
+     100    2865.9139    3726.4166    258.70226   -860.50272    968.87546    749.70761    860.70151   -3270.7784    427.14745    1306104.7   -1306700.9    15017.273    48631.318    385.10628    35.845353 
+     150    1982.6673     3535.974      245.481   -1553.3068    764.86116    768.15837    658.70182   -3278.7906    108.49859    1306136.5   -1306711.2    16495.352    48631.318    378.64023    10.723986 
+     200    1440.0277    3240.5932    224.97452   -1800.5656    687.71813    791.29356    643.82915   -3276.9293   -99.549986    1306172.9   -1306719.8    13234.476    48631.318    350.46321    3.7468464 
+     250    1103.2915     3018.496    209.55567   -1915.2045    677.97905    825.32748    642.78891   -3278.0801    -226.1853    1306168.5   -1306725.5    8774.9103    48631.318    327.36313    1.8722119 
+     300    789.07159    2827.1716    196.27319      -2038.1    735.96101    852.72545    589.14167   -3280.0357   -374.66018      1306169   -1306730.2    2259.1028    48631.318    306.85585    1.3262598 
+     350    599.10023    2732.3739    189.69197   -2133.2737    677.67006    863.22888    565.41674   -3280.5231   -403.28794    1306177.4   -1306733.2     7989.222    48631.318    296.64126    1.1534418 
+     400    428.26436    2591.2884    179.89727   -2163.0241    676.18745    849.24505    612.34065   -3277.4703   -457.85799    1306173.6   -1306739.1    7282.1438    48631.318    281.34719    1.0502762 
+     450    307.26859    2534.2468    175.93722   -2226.9782    712.17636    853.98862    578.01327   -3279.7731   -533.87422    1306179.7   -1306737.2    1897.9643    48631.318    275.11317    1.0980929 
+     500    234.60959    2495.1082    173.22007   -2260.4987    707.43541    878.25753    547.08402   -3281.2756   -549.04991    1306176.5   -1306739.5    2683.0639    48631.318    270.85452    1.0984718 
+     550    203.34751    2445.6535    169.78673    -2242.306    669.03724    892.85034    599.20664   -3279.0757   -559.81157    1306175.9   -1306740.4    4512.9992    48631.318    265.49465    1.0628812 
+     600    205.63573    2526.5892     175.4056   -2320.9535    685.64073    887.97693    557.42296   -3280.0332   -597.34755    1306167.8   -1306742.5    2999.5823    48631.318    274.29935     1.064682 
+     650    176.23031    2526.3124    175.38638   -2350.0821    714.15285    895.42115    540.39191   -3280.8567   -636.27783    1306165.7   -1306748.6    871.68316    48631.318     274.2807    1.0442089 
+     700    106.97524    2441.1059    169.47101   -2334.1306    697.16018    905.51407    564.71847   -3279.6208   -631.62324    1306159.4   -1306749.6    1953.8241    48631.318    264.98935    1.0771037 
+     750    76.695104    2435.6635    169.09318   -2358.9684    672.01039    934.63351    545.64024   -3281.1075   -629.89722    1306152.4   -1306752.6    3044.0155    48631.318    264.39002    1.0932471 
+     800    57.614075     2456.928    170.56945   -2399.3139    720.76364    898.68013    534.10051   -3281.5897   -659.64354    1306145.5   -1306757.1    1691.9503    48631.318    266.72089    1.0622697 
+     850   -44.931126    2390.0608    165.92727   -2434.9919    708.70192    888.26851    537.13087    -3281.355   -665.17283    1306137.8   -1306760.3    123.07165    48631.318    259.45151    1.0516426 
+     900   -96.878205     2358.862    163.76133   -2455.7403    672.98976    868.41571    546.69492   -3280.6939   -636.80102    1306134.5   -1306760.9    1955.7005    48631.318    256.05598      1.05337 
+     950   -80.012575    2374.4497    164.84349   -2454.4623    679.59722    880.35157    548.35372   -3280.6061   -643.44517    1306125.8   -1306764.5    1510.9809    48631.318    257.72442    1.1017392 
+    1000   -21.440874    2440.6729    169.44096   -2462.1138    718.56593    868.65109    555.54643   -3279.8516   -686.71673    1306126.6     -1306765   -1148.6212    48631.318    264.92977    1.1019339 
+    1050     16.46903    2382.6961    165.41598   -2366.2271    712.51245    913.35848    579.81678   -3280.0559   -657.12122    1306129.3     -1306764    1004.5778    48631.318    258.64076    1.0684155 
+    1100    35.847247    2483.1985    172.39325   -2447.3513    685.05704    889.42278    553.73166   -3280.0177   -663.67201    1306134.3   -1306766.2     699.1824    48631.318    269.56773    1.0838094 
+    1150   -4.9817843    2431.4725    168.80223   -2436.4543    720.51056    868.17547    569.09902   -3280.5829   -677.99865    1306133.1   -1306768.7    435.19118    48631.318    263.96966    1.0303202 
+    1200   -23.907197    2443.6035    169.64441   -2467.5107    684.96437    887.58483    549.43666   -3280.3144   -679.46182    1306137.2   -1306766.9    367.11148    48631.318    265.28645    1.0344036 
+    1250   -16.904671    2389.9447    165.91921   -2406.8494    722.06959    902.90076    568.35616   -3280.6829   -683.32029    1306132.9   -1306769.1    76.759445    48631.318    259.41697    1.0908431 
+    1300   -1.7822102    2410.2768    167.33074   -2412.0591    706.98675    904.31941    551.23506   -3280.7552   -651.51211    1306127.3   -1306769.6    1659.1113    48631.318    261.64093    1.0701648 
+    1350    -3.569473    2446.3901    169.83786   -2449.9595    686.13971    894.85839    558.36242   -3279.9941   -664.59508      1306129   -1306773.7    783.32881    48631.318     265.5696    1.0709072 
+    1400   -33.385576     2400.262    166.63547   -2433.6476     709.5808    890.68408    571.13105   -3280.1428   -674.51247    1306123.4   -1306773.8   -751.38571    48631.318    260.54522     1.080234 
+    1450   -11.215152    2405.5409    167.00196    -2416.756    703.72038    913.21131    552.64196   -3280.9831   -649.19774    1306120.3   -1306776.4    1817.2174    48631.318    261.14741     1.031193 
+    1500   -25.974102    2435.8375    169.10527   -2461.8116    689.93174    900.70619    552.63711   -3280.1497   -671.17989      1306124   -1306777.8   -98.941796    48631.318    264.45069    1.0190784 
+    1550   -76.496407    2394.8126    166.25716    -2471.309    706.96953    886.06919     549.9101   -3280.8434   -659.57745    1306105.9   -1306779.7   -7.0989994    48631.318    259.95403    1.0772144 
+    1600   -79.549932    2395.1114     166.2779   -2474.6614    684.11692    888.93332    562.94522   -3280.1665   -665.21744    1306114.4   -1306779.6    320.58515    48631.318    260.00641    1.0425978 
+    1650   -99.702003    2360.5652    163.87957   -2460.2672    706.21244     900.9253    540.36599   -3280.2308   -655.96077    1306109.7   -1306781.3    307.35487    48631.318    256.23383    1.0666637 
+    1700   -69.422658    2372.1727    164.68541   -2441.5954    676.79347    913.90473    581.60658    -3279.997   -670.33218    1306115.7   -1306779.3   -204.22848    48631.318    257.50963    1.0434075 
+    1750   -80.889897    2425.3592    168.37782   -2506.2491    672.88937    911.52373    523.74733   -3280.4796   -673.90027      1306122     -1306782    965.12568    48631.318    263.26491    1.1001595 
+    1800   -82.419368     2361.798    163.96515   -2444.2173    716.51571     882.9729    577.92505   -3278.9279   -671.67438    1306111.6   -1306782.6   -44.954517    48631.318    256.36957    1.0636692 
+    1850   -93.715705    2373.3359    164.76616   -2467.0516    713.02466    907.03621    563.38626   -3280.2576   -693.30963    1306104.6   -1306781.5   -979.95945    48631.318    257.62543    1.0628288 
+    1900    -73.60945    2449.5873    170.05983   -2523.1967    683.65116    893.94251    539.90847   -3281.4318   -680.16358      1306108   -1306787.1    598.18213    48631.318    265.91405    1.0766352 
+    1950   -66.068291    2437.3691    169.21159   -2503.4374     672.5168    877.42934    573.56499    -3279.885   -668.54185    1306109.2   -1306787.7    733.05074    48631.318    264.61409    1.0224258 
+    2000   -91.043979    2374.4077    164.84057   -2465.4516    692.13299    909.46192    574.60109    -3279.837   -672.33599    1306102.4   -1306791.8   -665.61581    48631.318    257.76275    1.0263294 
+Loop time of 23.7656 on 4 procs for 2000 steps with 5500 atoms
+
+Performance: 3.636 ns/day, 6.602 hours/ns, 84.155 timesteps/s
+94.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 11.918     | 13.096     | 14.137     |  27.0 | 55.10
+Bond    | 0.74012    | 0.76511    | 0.79225    |   2.9 |  3.22
+Kspace  | 6.7821     | 7.8285     | 9.0172     |  35.4 | 32.94
+Neigh   | 0.37249    | 0.37262    | 0.37278    |   0.0 |  1.57
+Comm    | 0.70503    | 0.7188     | 0.72807    |   1.1 |  3.02
+Output  | 0.0018752  | 0.0047592  | 0.013386   |   7.2 |  0.02
+Modify  | 0.91164    | 0.91644    | 0.92123    |   0.5 |  3.86
+Other   |            | 0.06335    |            |       |  0.27
+
+Nlocal:    1375 ave 1381 max 1368 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Nghost:    7803.75 ave 7856 max 7755 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Neighs:    334465 ave 349504 max 315867 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+
+Total # of neighbors = 1337859
+Ave neighs/atom = 243.247
+Ave special neighs/atom = 15.6364
+Neighbor list builds = 32
+Dangerous builds = 0
+Total wall time: 0:00:23
diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1 b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1
new file mode 100644
index 0000000000..be5d856d1e
--- /dev/null
+++ b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1
@@ -0,0 +1,262 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Nose-Hoover)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style fourier
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/thole/long 2.600 8.0 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.toluene extra/special/per/atom 1
+  orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  5500 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  8 = max dihedrals/atom
+  scanning impropers ...
+  2 = max impropers/atom
+  reading bonds ...
+  5500 bonds
+  reading angles ...
+  6000 angles
+  reading dihedrals ...
+  6000 dihedrals
+  reading impropers ...
+  1500 impropers
+  5 = max # of 1-2 neighbors
+  10 = max # of 1-3 neighbors
+  16 = max # of 1-4 neighbors
+  20 = max # of special neighbors
+  special bonds CPU = 0.0019815 secs
+  read_data CPU = 0.0168803 secs
+
+comm_modify vel yes
+
+group gTOLUENE molecule 1:250
+5500 atoms in group gTOLUENE
+group gCORES type 1 2 3 4 5 6 7
+3750 atoms in group gCORES
+group gDRUDES type 8 9 10 11 12
+1750 atoms in group gDRUDES
+
+pair_coeff    1    1 0.069998 3.550000 1.620000 # CAT CAT
+pair_coeff    1    2 0.069998 3.550000 1.620000 # CAT CAO
+pair_coeff    1    3 0.069998 3.550000 1.620000 # CAT CAM
+pair_coeff    1    4 0.069998 3.550000 1.620000 # CAT CAP
+pair_coeff    1    5 0.067968 3.524911 1.620000 # CAT CTT
+pair_coeff    1    6 0.045825 2.931041 0.000000 # CAT HAT
+pair_coeff    1    7 0.045825 2.931041 0.000000 # CAT HT
+pair_coeff    2    2 0.069998 3.550000 1.620000 # CAO CAO
+pair_coeff    2    3 0.069998 3.550000 1.620000 # CAO CAM
+pair_coeff    2    4 0.069998 3.550000 1.620000 # CAO CAP
+pair_coeff    2    5 0.067968 3.524911 1.620000 # CAO CTT
+pair_coeff    2    6 0.045825 2.931041 0.000000 # CAO HAT
+pair_coeff    2    7 0.045825 2.931041 0.000000 # CAO HT
+pair_coeff    3    3 0.069998 3.550000 1.620000 # CAM CAM
+pair_coeff    3    4 0.069998 3.550000 1.620000 # CAM CAP
+pair_coeff    3    5 0.067968 3.524911 1.620000 # CAM CTT
+pair_coeff    3    6 0.045825 2.931041 0.000000 # CAM HAT
+pair_coeff    3    7 0.045825 2.931041 0.000000 # CAM HT
+pair_coeff    4    4 0.069998 3.550000 1.620000 # CAP CAP
+pair_coeff    4    5 0.067968 3.524911 1.620000 # CAP CTT
+pair_coeff    4    6 0.045825 2.931041 0.000000 # CAP HAT
+pair_coeff    4    7 0.045825 2.931041 0.000000 # CAP HT
+pair_coeff    5    5 0.065997 3.500000 1.620000 # CTT CTT
+pair_coeff    5    6 0.044496 2.910326 0.000000 # CTT HAT
+pair_coeff    5    7 0.044496 2.910326 0.000000 # CTT HT
+pair_coeff    6    6 0.029999 2.420000 0.000000 # HAT HAT
+pair_coeff    6    7 0.029999 2.420000 0.000000 # HAT HT
+pair_coeff    7    7 0.029999 2.420000 0.000000 # HT HT
+pair_coeff    1    8 0.000000 0.000000 1.620000 # CAT D_CAT
+pair_coeff    1    9 0.000000 0.000000 1.620000 # CAT D_CAO
+pair_coeff    1   10 0.000000 0.000000 1.620000 # CAT D_CAM
+pair_coeff    1   11 0.000000 0.000000 1.620000 # CAT D_CAP
+pair_coeff    1   12 0.000000 0.000000 1.620000 # CAT D_CTT
+pair_coeff    2    8 0.000000 0.000000 1.620000 # CAO D_CAT
+pair_coeff    2    9 0.000000 0.000000 1.620000 # CAO D_CAO
+pair_coeff    2   10 0.000000 0.000000 1.620000 # CAO D_CAM
+pair_coeff    2   11 0.000000 0.000000 1.620000 # CAO D_CAP
+pair_coeff    2   12 0.000000 0.000000 1.620000 # CAO D_CTT
+pair_coeff    3    8 0.000000 0.000000 1.620000 # CAM D_CAT
+pair_coeff    3    9 0.000000 0.000000 1.620000 # CAM D_CAO
+pair_coeff    3   10 0.000000 0.000000 1.620000 # CAM D_CAM
+pair_coeff    3   11 0.000000 0.000000 1.620000 # CAM D_CAP
+pair_coeff    3   12 0.000000 0.000000 1.620000 # CAM D_CTT
+pair_coeff    4    8 0.000000 0.000000 1.620000 # CAP D_CAT
+pair_coeff    4    9 0.000000 0.000000 1.620000 # CAP D_CAO
+pair_coeff    4   10 0.000000 0.000000 1.620000 # CAP D_CAM
+pair_coeff    4   11 0.000000 0.000000 1.620000 # CAP D_CAP
+pair_coeff    4   12 0.000000 0.000000 1.620000 # CAP D_CTT
+pair_coeff    5    8 0.000000 0.000000 1.620000 # CTT D_CAT
+pair_coeff    5    9 0.000000 0.000000 1.620000 # CTT D_CAO
+pair_coeff    5   10 0.000000 0.000000 1.620000 # CTT D_CAM
+pair_coeff    5   11 0.000000 0.000000 1.620000 # CTT D_CAP
+pair_coeff    5   12 0.000000 0.000000 1.620000 # CTT D_CTT
+pair_coeff    8    8 0.000000 0.000000 1.620000 # D_CAT D_CAT
+pair_coeff    8    9 0.000000 0.000000 1.620000 # D_CAT D_CAO
+pair_coeff    8   10 0.000000 0.000000 1.620000 # D_CAT D_CAM
+pair_coeff    8   11 0.000000 0.000000 1.620000 # D_CAT D_CAP
+pair_coeff    8   12 0.000000 0.000000 1.620000 # D_CAT D_CTT
+pair_coeff    9    9 0.000000 0.000000 1.620000 # D_CAO D_CAO
+pair_coeff    9   10 0.000000 0.000000 1.620000 # D_CAO D_CAM
+pair_coeff    9   11 0.000000 0.000000 1.620000 # D_CAO D_CAP
+pair_coeff    9   12 0.000000 0.000000 1.620000 # D_CAO D_CTT
+pair_coeff   10   10 0.000000 0.000000 1.620000 # D_CAM D_CAM
+pair_coeff   10   11 0.000000 0.000000 1.620000 # D_CAM D_CAP
+pair_coeff   10   12 0.000000 0.000000 1.620000 # D_CAM D_CTT
+pair_coeff   11   11 0.000000 0.000000 1.620000 # D_CAP D_CAP
+pair_coeff   11   12 0.000000 0.000000 1.620000 # D_CAP D_CTT
+pair_coeff   12   12 0.000000 0.000000 1.620000 # D_CTT D_CTT
+
+
+neighbor 2.0 bin
+
+variable vTEMP   equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS  equal 1.0
+
+velocity gCORES  create ${vTEMP} 12345
+velocity gCORES  create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C C C C N N D D D D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
+  1250 = # of size 2 clusters
+  0 = # of size 3 clusters
+  250 = # of size 4 clusters
+  0 = # of frozen angles
+  find clusters CPU = 0.000715256 secs
+
+compute cTEMP_CORE gCORES temp/com
+compute cTEMP all temp/drude
+
+fix fDIRECT all drude/transform/direct
+fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 260 100.0
+fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 1 20.0
+fix fINVERSE all drude/transform/inverse
+
+fix fMOMENTUM all momentum 100 linear 1 1 1
+
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
+  G vector (1/distance) = 0.382011
+  grid = 40 40 40
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0325934
+  estimated relative force accuracy = 9.8154e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 103823 64000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 19
+New max number of 1-2 to 1-4 neighbors: 20 (+1)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10
+  ghost atom cutoff = 10
+  binsize = 5, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/thole/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes
+Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
+       0    11086.347    2910.7282    202.07402    8175.6191    6565.4851    20.333365 1.0706727e-06     -3299.85    4972.8631    1306116.6   -1306199.8     40273.68    48631.318    314.89553    3.1777821 
+      50    3563.3755    4630.6343    321.47655   -1067.2588    735.72049    604.78665    689.14827    -3277.411    815.58183    1306088.7   -1306723.8    17813.424    48631.318      503.827 0.0087118192 
+     100    3327.4724    4395.1107    305.12559   -1067.6382    597.93176    651.62645     945.4151   -3267.2851    584.58833    1306135.9   -1306715.8    17407.337    48631.318    478.20171 0.0075985539 
+     150    3036.9065    4740.2304    329.08513   -1703.3239    558.64983    619.91284    658.80687   -3278.7837    285.12462      1306173     -1306720    18448.248    48631.318    515.75286 0.0063215188 
+     200     2697.958    4559.3445    316.52733   -1861.3864    522.09334    593.89129    754.61446     -3273.49    87.660461    1306183.9     -1306730    17888.936    48631.318    496.07143 0.0068706164 
+     250    2348.7568     4410.585    306.19988   -2061.8283    506.05007    575.35171    715.55054   -3276.3261   -18.364473    1306177.3   -1306741.4     11592.05    48631.318    479.88562 0.0071741032 
+     300    2019.8258    4040.1415    280.48226   -2020.3157     604.3077    641.66689    693.93801   -3278.5312   -115.73641    1306183.2   -1306749.1    3631.3628    48631.318    439.57995 0.0069886387 
+     350    1699.5166    3944.9851    273.87613   -2245.4685    452.07416     638.0653    658.79117   -3279.6053   -157.07584    1306196.9   -1306754.6    13544.368    48631.318    429.22694 0.0062868111 
+     400    1399.2929     3726.098    258.68014   -2326.8051    457.91943    621.44726    639.39903   -3279.2395   -188.85914    1306185.4   -1306762.8    10792.274    48631.318    405.41134 0.0059340078 
+     450    1120.5249     3518.345    244.25712   -2397.8201    519.48856    584.65789    646.36689   -3278.6685   -289.59913    1306184.1   -1306764.2    2755.5598    48631.318    382.80716 0.0055707485 
+     500     868.0166    3359.8794    233.25583   -2491.8628     460.7393    581.49563    581.01731   -3281.5544   -252.20169    1306184.3   -1306765.7    6120.3639    48631.318    365.56528 0.0058756154 
+     550    637.01567    3214.9521    223.19441   -2577.9364    431.81483    578.87411    540.94047   -3281.5337   -266.36075    1306182.8   -1306764.5    8622.4334    48631.318    349.79661 0.0058589653 
+     600    418.04086    3113.4064    216.14472   -2695.3655    430.45935    538.68157    522.24598    -3283.456   -311.87901    1306174.3   -1306765.8    7068.9273    48631.318    338.74797 0.0059567598 
+     650     218.5966    2930.8439    203.47052   -2712.2473    514.47294    514.28379    551.52551   -3282.0904   -405.37401    1306164.5   -1306769.5   -13.553736    48631.318    318.88482 0.0052667842 
+     700     45.22721    2830.1443    196.47956    -2784.917    451.11156    498.26423    541.18835   -3282.1427   -375.95313    1306157.1   -1306774.4    3947.6276    48631.318    307.92741 0.0068019029 
+     750   -114.28621    2798.3153    194.26988   -2912.6016      412.753     503.2878    481.32173   -3284.3411   -393.53984      1306147   -1306779.1    7143.3414    48631.318    304.46466 0.0061596717 
+     800   -263.63817    2694.8084    187.08403   -2958.4466    455.67914    487.49754     476.8659   -3284.3133    -451.9578      1306145   -1306787.2    1185.9502    48631.318    293.20288 0.0058203332 
+     850   -397.71592    2559.1921    177.66902   -2956.9081    458.83317     481.2262    478.31241    -3284.068   -437.26503    1306138.6   -1306792.6    346.80209    48631.318    278.44745 0.0054921692 
+     900    -515.1823    2544.8753    176.67509   -3060.0576    395.00163    457.58988    446.68352    -3285.485   -423.56221      1306145   -1306795.3    3712.8598    48631.318    276.88864 0.0074054008 
+     950   -617.28259    2451.1723    170.16987   -3068.4549    383.64277    446.59877     434.4624   -3285.1348   -391.59344    1306142.3   -1306798.7    5429.2488    48631.318    266.69431 0.0057487316 
+    1000   -703.15534     2334.837    162.09342   -3037.9923    424.34948    462.21112    451.80809   -3284.3803   -426.53369    1306133.9   -1306799.3    1137.6145    48631.318    254.03675 0.0053914731 
+    1050    -771.1763     2303.837    159.94128   -3075.0133    426.21409    436.50718    435.09987   -3285.1939   -411.14054    1306125.6   -1306802.1    1636.9383    48631.318    250.66295 0.0069342505 
+    1100   -822.72236    2283.4196    158.52382    -3106.142    376.67684    447.77729    418.45768   -3286.5919   -377.48204    1306118.9   -1306803.8    4760.5163    48631.318    248.44119 0.0074025012 
+    1150   -857.06075    2259.0717     156.8335   -3116.1324    400.31523    431.65981    457.68066   -3285.1977   -430.47723    1306115.8   -1306805.9    3194.5161    48631.318    245.79223  0.007063589 
+    1200   -875.50848    2238.2637    155.38893   -3113.7722    445.38524    460.97125    432.10511   -3285.4238   -472.46606    1306114.7     -1306809   -653.49784    48631.318    243.52819 0.0071448738 
+    1250   -880.37572    2294.6889    159.30618   -3175.0646    411.35427    444.73793    420.06468   -3286.0366   -458.05371    1306104.4   -1306811.5    945.80793    48631.318    249.66481  0.011853487 
+    1300   -871.31064    2284.2298    158.58007   -3155.5405    404.97412    441.75285    426.34477   -3285.4859   -424.79609    1306094.9   -1306813.2    4406.6196    48631.318    248.48563  0.084424118 
+    1350   -816.70005    2325.9264    161.47481   -3142.6265    696.80296    442.50053    431.19923   -3285.7859    -450.2699    1305836.2   -1306813.3     593.8098    48631.318    251.40749    2.9297319 
+    1400   -794.25335    2263.5101    157.14163   -3057.7635    645.65165    466.22086    446.22268   -3285.1821   -420.65317    1305903.7   -1306813.8    1386.3633    48631.318    245.20554    1.8916154 
+    1450   -776.10866    2287.6575    158.81803   -3063.7661    427.03477    479.10627    439.67495   -3285.9537   -395.13186    1306087.6   -1306816.1    2936.7806    48631.318    248.87167  0.061343245 
+    1500   -725.48181     2371.413    164.63266   -3096.8948    390.03204    464.30903    446.91959   -3284.7809   -393.16613    1306095.4   -1306815.6      3544.25    48631.318    258.01286  0.011586563 
+    1550    -671.4904    2315.9297     160.7808   -2987.4201    457.04935    500.25282    464.76203   -3284.9311   -400.98103    1306091.7   -1306815.3    2052.6339    48631.318    251.97726 0.0094517862 
+    1600   -618.83633    2449.0918    170.02543   -3067.9281    425.47487    474.65876    471.99171   -3284.3677   -430.32107    1306091.3   -1306816.6    441.15682    48631.318    266.46311  0.014260935 
+    1650   -567.82245    2425.2238    168.36842   -2993.0462    421.01953    511.27133    463.22065    -3285.038   -377.24066    1306088.4   -1306814.7    5198.8565    48631.318    263.83185  0.074738268 
+    1700    -502.4486    2441.8554    169.52305    -2944.304    642.39962    512.90234    490.38297   -3283.9751   -417.39288    1305929.1   -1306817.7    1141.4411    48631.318    264.52393     2.043674 
+    1750   -459.52196    2499.0746    173.49543   -2958.5966    679.38259    505.31787    484.77659   -3284.6272   -384.27736    1305861.6   -1306820.8    1527.2046    48631.318    270.10074    3.1869342 
+    1800   -471.14403    2476.2266    171.90923   -2947.3706    442.47741    530.45656    474.03057   -3284.0954   -371.95117    1306084.3   -1306822.6    3392.2533    48631.318    269.36446   0.10416401 
+    1850   -462.80763    2536.7112    176.10831   -2999.5188    437.08241    525.07462     474.0838   -3283.7906   -422.23719    1306091.6   -1306821.3    1629.8629    48631.318    275.99502  0.016806806 
+    1900   -469.89289    2468.9765     171.4059   -2938.8694    446.77624    531.61059    496.01046   -3284.2338   -395.15325    1306085.7   -1306819.6    3119.5402    48631.318    268.62645  0.014601992 
+    1950   -491.08007    2445.5966    169.78278   -2936.6767    457.80452    527.23373    470.18125   -3283.9608   -391.86377    1306101.9     -1306818    1122.5275    48631.318    266.08018  0.018911601 
+    2000   -518.40811    2418.7208    167.91696   -2937.1289    415.93135     536.5973    480.44651   -3283.7881   -363.72783    1306096.2   -1306818.7    4475.7317    48631.318    263.09007   0.13504326 
+Loop time of 70.696 on 1 procs for 2000 steps with 5500 atoms
+
+Performance: 1.222 ns/day, 19.638 hours/ns, 28.290 timesteps/s
+97.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 48.367     | 48.367     | 48.367     |   0.0 | 68.42
+Bond    | 2.9191     | 2.9191     | 2.9191     |   0.0 |  4.13
+Kspace  | 14.266     | 14.266     | 14.266     |   0.0 | 20.18
+Neigh   | 1.5262     | 1.5262     | 1.5262     |   0.0 |  2.16
+Comm    | 0.27841    | 0.27841    | 0.27841    |   0.0 |  0.39
+Output  | 0.0035572  | 0.0035572  | 0.0035572  |   0.0 |  0.01
+Modify  | 3.2856     | 3.2856     | 3.2856     |   0.0 |  4.65
+Other   |            | 0.05018    |            |       |  0.07
+
+Nlocal:    5500 ave 5500 max 5500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    15317 ave 15317 max 15317 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.30285e+06 ave 1.30285e+06 max 1.30285e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1302849
+Ave neighs/atom = 236.882
+Ave special neighs/atom = 15.6364
+Neighbor list builds = 44
+Dangerous builds = 0
+Total wall time: 0:01:10
diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4 b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4
new file mode 100644
index 0000000000..8d58260754
--- /dev/null
+++ b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4
@@ -0,0 +1,262 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Nose-Hoover)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style fourier
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/thole/long 2.600 8.0 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.toluene extra/special/per/atom 1
+  orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  5500 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  8 = max dihedrals/atom
+  scanning impropers ...
+  2 = max impropers/atom
+  reading bonds ...
+  5500 bonds
+  reading angles ...
+  6000 angles
+  reading dihedrals ...
+  6000 dihedrals
+  reading impropers ...
+  1500 impropers
+  5 = max # of 1-2 neighbors
+  10 = max # of 1-3 neighbors
+  16 = max # of 1-4 neighbors
+  20 = max # of special neighbors
+  special bonds CPU = 0.000718355 secs
+  read_data CPU = 0.0167146 secs
+
+comm_modify vel yes
+
+group gTOLUENE molecule 1:250
+5500 atoms in group gTOLUENE
+group gCORES type 1 2 3 4 5 6 7
+3750 atoms in group gCORES
+group gDRUDES type 8 9 10 11 12
+1750 atoms in group gDRUDES
+
+pair_coeff    1    1 0.069998 3.550000 1.620000 # CAT CAT
+pair_coeff    1    2 0.069998 3.550000 1.620000 # CAT CAO
+pair_coeff    1    3 0.069998 3.550000 1.620000 # CAT CAM
+pair_coeff    1    4 0.069998 3.550000 1.620000 # CAT CAP
+pair_coeff    1    5 0.067968 3.524911 1.620000 # CAT CTT
+pair_coeff    1    6 0.045825 2.931041 0.000000 # CAT HAT
+pair_coeff    1    7 0.045825 2.931041 0.000000 # CAT HT
+pair_coeff    2    2 0.069998 3.550000 1.620000 # CAO CAO
+pair_coeff    2    3 0.069998 3.550000 1.620000 # CAO CAM
+pair_coeff    2    4 0.069998 3.550000 1.620000 # CAO CAP
+pair_coeff    2    5 0.067968 3.524911 1.620000 # CAO CTT
+pair_coeff    2    6 0.045825 2.931041 0.000000 # CAO HAT
+pair_coeff    2    7 0.045825 2.931041 0.000000 # CAO HT
+pair_coeff    3    3 0.069998 3.550000 1.620000 # CAM CAM
+pair_coeff    3    4 0.069998 3.550000 1.620000 # CAM CAP
+pair_coeff    3    5 0.067968 3.524911 1.620000 # CAM CTT
+pair_coeff    3    6 0.045825 2.931041 0.000000 # CAM HAT
+pair_coeff    3    7 0.045825 2.931041 0.000000 # CAM HT
+pair_coeff    4    4 0.069998 3.550000 1.620000 # CAP CAP
+pair_coeff    4    5 0.067968 3.524911 1.620000 # CAP CTT
+pair_coeff    4    6 0.045825 2.931041 0.000000 # CAP HAT
+pair_coeff    4    7 0.045825 2.931041 0.000000 # CAP HT
+pair_coeff    5    5 0.065997 3.500000 1.620000 # CTT CTT
+pair_coeff    5    6 0.044496 2.910326 0.000000 # CTT HAT
+pair_coeff    5    7 0.044496 2.910326 0.000000 # CTT HT
+pair_coeff    6    6 0.029999 2.420000 0.000000 # HAT HAT
+pair_coeff    6    7 0.029999 2.420000 0.000000 # HAT HT
+pair_coeff    7    7 0.029999 2.420000 0.000000 # HT HT
+pair_coeff    1    8 0.000000 0.000000 1.620000 # CAT D_CAT
+pair_coeff    1    9 0.000000 0.000000 1.620000 # CAT D_CAO
+pair_coeff    1   10 0.000000 0.000000 1.620000 # CAT D_CAM
+pair_coeff    1   11 0.000000 0.000000 1.620000 # CAT D_CAP
+pair_coeff    1   12 0.000000 0.000000 1.620000 # CAT D_CTT
+pair_coeff    2    8 0.000000 0.000000 1.620000 # CAO D_CAT
+pair_coeff    2    9 0.000000 0.000000 1.620000 # CAO D_CAO
+pair_coeff    2   10 0.000000 0.000000 1.620000 # CAO D_CAM
+pair_coeff    2   11 0.000000 0.000000 1.620000 # CAO D_CAP
+pair_coeff    2   12 0.000000 0.000000 1.620000 # CAO D_CTT
+pair_coeff    3    8 0.000000 0.000000 1.620000 # CAM D_CAT
+pair_coeff    3    9 0.000000 0.000000 1.620000 # CAM D_CAO
+pair_coeff    3   10 0.000000 0.000000 1.620000 # CAM D_CAM
+pair_coeff    3   11 0.000000 0.000000 1.620000 # CAM D_CAP
+pair_coeff    3   12 0.000000 0.000000 1.620000 # CAM D_CTT
+pair_coeff    4    8 0.000000 0.000000 1.620000 # CAP D_CAT
+pair_coeff    4    9 0.000000 0.000000 1.620000 # CAP D_CAO
+pair_coeff    4   10 0.000000 0.000000 1.620000 # CAP D_CAM
+pair_coeff    4   11 0.000000 0.000000 1.620000 # CAP D_CAP
+pair_coeff    4   12 0.000000 0.000000 1.620000 # CAP D_CTT
+pair_coeff    5    8 0.000000 0.000000 1.620000 # CTT D_CAT
+pair_coeff    5    9 0.000000 0.000000 1.620000 # CTT D_CAO
+pair_coeff    5   10 0.000000 0.000000 1.620000 # CTT D_CAM
+pair_coeff    5   11 0.000000 0.000000 1.620000 # CTT D_CAP
+pair_coeff    5   12 0.000000 0.000000 1.620000 # CTT D_CTT
+pair_coeff    8    8 0.000000 0.000000 1.620000 # D_CAT D_CAT
+pair_coeff    8    9 0.000000 0.000000 1.620000 # D_CAT D_CAO
+pair_coeff    8   10 0.000000 0.000000 1.620000 # D_CAT D_CAM
+pair_coeff    8   11 0.000000 0.000000 1.620000 # D_CAT D_CAP
+pair_coeff    8   12 0.000000 0.000000 1.620000 # D_CAT D_CTT
+pair_coeff    9    9 0.000000 0.000000 1.620000 # D_CAO D_CAO
+pair_coeff    9   10 0.000000 0.000000 1.620000 # D_CAO D_CAM
+pair_coeff    9   11 0.000000 0.000000 1.620000 # D_CAO D_CAP
+pair_coeff    9   12 0.000000 0.000000 1.620000 # D_CAO D_CTT
+pair_coeff   10   10 0.000000 0.000000 1.620000 # D_CAM D_CAM
+pair_coeff   10   11 0.000000 0.000000 1.620000 # D_CAM D_CAP
+pair_coeff   10   12 0.000000 0.000000 1.620000 # D_CAM D_CTT
+pair_coeff   11   11 0.000000 0.000000 1.620000 # D_CAP D_CAP
+pair_coeff   11   12 0.000000 0.000000 1.620000 # D_CAP D_CTT
+pair_coeff   12   12 0.000000 0.000000 1.620000 # D_CTT D_CTT
+
+
+neighbor 2.0 bin
+
+variable vTEMP   equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS  equal 1.0
+
+velocity gCORES  create ${vTEMP} 12345
+velocity gCORES  create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C C C C N N D D D D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
+  1250 = # of size 2 clusters
+  0 = # of size 3 clusters
+  250 = # of size 4 clusters
+  0 = # of frozen angles
+  find clusters CPU = 0.000344038 secs
+
+compute cTEMP_CORE gCORES temp/com
+compute cTEMP all temp/drude
+
+fix fDIRECT all drude/transform/direct
+fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 260 100.0
+fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 1 20.0
+fix fINVERSE all drude/transform/inverse
+
+fix fMOMENTUM all momentum 100 linear 1 1 1
+
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
+  G vector (1/distance) = 0.382011
+  grid = 40 40 40
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0325934
+  estimated relative force accuracy = 9.8154e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 34263 16000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 19
+New max number of 1-2 to 1-4 neighbors: 20 (+1)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10
+  ghost atom cutoff = 10
+  binsize = 5, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/thole/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes
+Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
+       0    11086.347    2910.7282    202.07402    8175.6191    6565.4851    20.333365 1.0706727e-06     -3299.85    4972.8631    1306116.6   -1306199.8     40273.68    48631.318    314.89553    3.1777821 
+      50     3563.376    4630.6343    321.47655   -1067.2583    735.72048    604.78665    689.14826    -3277.411    815.58183    1306088.7   -1306723.8    17813.425    48631.318      503.827 0.0087118179 
+     100    3327.4722    4395.1107    305.12559   -1067.6385    597.93175    651.62645     945.4151   -3267.2851    584.58833    1306135.9   -1306715.8    17407.335    48631.318     478.2017 0.0075985638 
+     150    3036.9065    4740.2304    329.08513   -1703.3238    558.64983    619.91284    658.80686   -3278.7837    285.12462      1306173     -1306720    18448.248    48631.318    515.75286 0.0063215227 
+     200    2697.9581    4559.3445    316.52734   -1861.3864    522.09335     593.8913    754.61446     -3273.49    87.660464    1306183.9     -1306730    17888.937    48631.318    496.07143  0.006870622 
+     250    2348.7563     4410.585    306.19988   -2061.8288    506.05006    575.35172    715.55055   -3276.3261   -18.364482    1306177.3   -1306741.4    11592.049    48631.318    479.88562 0.0071741023 
+     300    2019.8256    4040.1415    280.48225   -2020.3159    604.30771    641.66688    693.93802   -3278.5312   -115.73639    1306183.2   -1306749.1    3631.3625    48631.318    439.57995 0.0069886424 
+     350    1699.5169    3944.9851    273.87613   -2245.4682    452.07416    638.06529    658.79116   -3279.6053   -157.07584    1306196.9   -1306754.6    13544.368    48631.318    429.22695 0.0062868216 
+     400    1399.2927     3726.098    258.68014   -2326.8053    457.91943    621.44727    639.39905   -3279.2395   -188.85912    1306185.4   -1306762.8    10792.273    48631.318    405.41133 0.0059340084 
+     450    1120.5246     3518.345    244.25712   -2397.8204    519.48859     584.6579    646.36688   -3278.6685   -289.59912    1306184.1   -1306764.2    2755.5597    48631.318    382.80717  0.005570751 
+     500    868.01643    3359.8794    233.25583    -2491.863    460.73928    581.49568    581.01732   -3281.5544   -252.20168    1306184.3   -1306765.7     6120.364    48631.318    365.56528 0.0058756204 
+     550    637.01646    3214.9521    223.19441   -2577.9356    431.81484    578.87415    540.94046   -3281.5337   -266.36074    1306182.8   -1306764.5    8622.4353    48631.318    349.79661 0.0058589476 
+     600    418.04028    3113.4063    216.14471   -2695.3661    430.45936    538.68158    522.24597    -3283.456   -311.87897    1306174.3   -1306765.8    7068.9275    48631.318    338.74796 0.0059567639 
+     650    218.59562    2930.8439    203.47052   -2712.2482    514.47296     514.2838    551.52551   -3282.0904   -405.37401    1306164.5   -1306769.5   -13.554086    48631.318    318.88481 0.0052667849 
+     700    45.227739    2830.1443    196.47957   -2784.9165    451.11157    498.26426    541.18833   -3282.1427   -375.95321    1306157.1   -1306774.4    3947.6268    48631.318    307.92741 0.0068018884 
+     750   -114.28676    2798.3154    194.26988   -2912.6022    412.75298    503.28782    481.32167   -3284.3411   -393.53987      1306147   -1306779.1    7143.3424    48631.318    304.46466 0.0061596613 
+     800   -263.63827    2694.8085    187.08403   -2958.4468    455.67916    487.49754    476.86576   -3284.3133   -451.95784      1306145   -1306787.2    1185.9474    48631.318    293.20289 0.0058203323 
+     850   -397.71592    2559.1922    177.66903   -2956.9082    458.83313    481.22619    478.31233    -3284.068   -437.26509    1306138.6   -1306792.6    346.80221    48631.318    278.44747 0.0054921238 
+     900   -515.18134    2544.8753    176.67509   -3060.0567     395.0016     457.5898    446.68361    -3285.485   -423.56234    1306145.1   -1306795.3    3712.8594    48631.318    276.88864 0.0074054726 
+     950   -617.28607    2451.1721    170.16985   -3068.4582     383.6428    446.59872    434.46241   -3285.1348   -391.59326    1306142.3   -1306798.7    5429.2191    48631.318    266.69429 0.0057487961 
+    1000   -703.15541    2334.8366    162.09339    -3037.992    424.34957    462.21115    451.80811   -3284.3803   -426.53346    1306133.9   -1306799.3    1137.6144    48631.318    254.03671 0.0053915025 
+    1050   -771.17572    2303.8364    159.94123   -3075.0121    426.21406    436.50744    435.10013   -3285.1938   -411.13999    1306125.6   -1306802.1    1636.9467    48631.318    250.66288 0.0069341736 
+    1100   -822.72317     2283.421    158.52392   -3106.1442    376.67703    447.77728    418.45763   -3286.5919   -377.48075    1306118.9   -1306803.8    4760.4718    48631.318    248.44134 0.0074024122 
+    1150   -857.06061    2259.0725    156.83355   -3116.1331    400.31517    431.65949    457.68078   -3285.1977   -430.47775    1306115.8   -1306805.9    3194.5159    48631.318    245.79231  0.007063706 
+    1200   -875.50971    2238.2632    155.38889   -3113.7729    445.38534    460.97161    432.10511   -3285.4238   -472.46582    1306114.7     -1306809   -653.49627    48631.318    243.52813 0.0071446561 
+    1250   -880.37609     2294.689    159.30619   -3175.0651    411.35498    444.73774    420.06429   -3286.0366   -458.05353    1306104.4   -1306811.5    945.79687    48631.318    249.66483  0.011854196 
+    1300   -871.31122    2284.2295    158.58005   -3155.5407    404.97869    441.75305    426.34479   -3285.4859   -424.79602    1306094.8   -1306813.2    4406.6128    48631.318     248.4856  0.084411062 
+    1350   -816.69657    2325.9211    161.47444   -3142.6176    696.85542    442.50059    431.19981   -3285.7859   -450.27129    1305836.1   -1306813.3    593.86622    48631.318    251.40736    2.9289249 
+    1400   -794.25213    2263.5122    157.14177   -3057.7643     645.6531     466.2204    446.22253   -3285.1821   -420.65316    1305903.7   -1306813.8    1386.3481    48631.318    245.20568    1.8917548 
+    1450    -776.1076    2287.6591    158.81814   -3063.7667     427.0331    479.10417    439.67675   -3285.9536   -395.13308    1306087.6   -1306816.1    2936.7117    48631.318    248.87185  0.061341392 
+    1500   -725.48032    2371.4108    164.63251   -3096.8911    390.03135    464.30817    446.91941   -3284.7808   -393.16302    1306095.4   -1306815.6    3544.3635    48631.318    258.01262  0.011585228 
+    1550   -671.48696    2315.9233    160.78035   -2987.4102    457.04771    500.26018     464.7623    -3284.931   -400.98142    1306091.7   -1306815.3    2052.6204    48631.318    251.97656 0.0094518433 
+    1600   -618.82679    2449.0893    170.02525   -3067.9161    425.47171    474.66369    471.99137   -3284.3677    -430.3224    1306091.3   -1306816.6    441.31257    48631.318    266.46283  0.014263201 
+    1650   -567.82233    2425.2281    168.36872   -2993.0504    421.02008    511.26686    463.22202   -3285.0378   -377.24205    1306088.4   -1306814.7    5198.6214    48631.318    263.83232  0.074728934 
+    1700   -502.46013    2441.8437    169.52224   -2944.3039    642.39863    512.90005    490.39655    -3283.975   -417.39351    1305929.1   -1306817.7    1141.2401    48631.318    264.52268    2.0436397 
+    1750   -459.52135    2499.0847    173.49613    -2958.606    679.34078    505.30943    484.78276   -3284.6269   -384.28217    1305861.7   -1306820.8    1527.0852    48631.318    270.10144    3.1876179 
+    1800   -471.14322    2476.2445    171.91047   -2947.3877    442.48278     530.4566     474.0343   -3284.0957   -371.97492    1306084.3   -1306822.6    3392.0306    48631.318    269.36641    0.1041603 
+    1850   -462.80151    2536.7173    176.10873   -2999.5188    437.07855    525.05914    474.07725   -3283.7908   -422.22641    1306091.6   -1306821.3    1630.1204    48631.318    275.99568  0.016808725 
+    1900    -469.8785    2468.9596    171.40473   -2938.8381     446.7879     531.6128    496.02681   -3284.2335   -395.17163    1306085.7   -1306819.6    3119.2384    48631.318    268.62462  0.014603394 
+    1950   -491.07182    2445.6794    169.78853   -2936.7512    457.80204    527.21208     470.1608   -3283.9622   -391.90163    1306101.9     -1306818    1122.0978    48631.318    266.08919  0.018903661 
+    2000   -518.41243     2418.604    167.90885   -2937.0165    415.92605    536.62844    480.48912   -3283.7876   -363.72641    1306096.2   -1306818.7    4474.8778    48631.318    263.07743   0.13492637 
+Loop time of 22.3198 on 4 procs for 2000 steps with 5500 atoms
+
+Performance: 3.871 ns/day, 6.200 hours/ns, 89.606 timesteps/s
+98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 11.452     | 12.249     | 12.556     |  13.2 | 54.88
+Bond    | 0.71352    | 0.72923    | 0.74557    |   1.3 |  3.27
+Kspace  | 5.7189     | 6.0293     | 6.8195     |  18.6 | 27.01
+Neigh   | 0.44028    | 0.44044    | 0.44065    |   0.0 |  1.97
+Comm    | 0.39667    | 0.40817    | 0.41558    |   1.1 |  1.83
+Output  | 0.0019479  | 0.0032187  | 0.0068657  |   3.7 |  0.01
+Modify  | 2.413      | 2.4256     | 2.4347     |   0.5 | 10.87
+Other   |            | 0.0349     |            |       |  0.16
+
+Nlocal:    1375 ave 1407 max 1349 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Nghost:    8082.5 ave 8114 max 8047 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:    325715 ave 343636 max 314954 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 1302860
+Ave neighs/atom = 236.884
+Ave special neighs/atom = 15.6364
+Neighbor list builds = 44
+Dangerous builds = 0
+Total wall time: 0:00:22

From aba472df3b0b48af8b8c367f2bfa184b4b466fc7 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Tue, 17 Sep 2019 12:25:07 -0700
Subject: [PATCH 140/237] removed excess line in langevin docs

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

diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index 0aa65be0f5..8d489a27d1 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -260,7 +260,6 @@ recall that while the equilibrium statistics is appropriately sampled, the corre
 of the trajectories may not be for large time steps, as is the case for all thermostats.
 All thermostats provide good statistics and dynamics for small time steps.
 The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory.
-other available thermostats are shown in the LAMMPS directory: examples/gjf.
 
 This updated implementation of the {gjf} thermostat includes the choice between
 outputting either the on-site {vfull} or half-step {vhalf} velocity. The on-site

From df3fad3b491d8ba9d1c596890b39003d5eb2b682 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 18 Sep 2019 14:35:12 -0400
Subject: [PATCH 141/237] output number of processors when reporting a mismatch
 on reading a restart

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

diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 3d2e2b6592..62ce209b90 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -734,8 +734,12 @@ void ReadRestart::header(int incompatible)
 
     } else if (flag == NPROCS) {
       nprocs_file = read_int();
-      if (nprocs_file != comm->nprocs && me == 0)
-        error->warning(FLERR,"Restart file used different # of processors");
+      if (nprocs_file != comm->nprocs && me == 0) {
+        char msg[128];
+        snprintf(msg,128,"Restart file used different # of processors: %d vs. %d",
+                 nprocs_file,comm->nprocs);
+        error->warning(FLERR,msg);
+      }
 
     // don't set procgrid, warn if different
 

From 2ea11b3195ece92f1ca1f4cea395cd90c31e5e87 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 18 Sep 2019 15:50:26 -0400
Subject: [PATCH 142/237] implement test for C++11 and document it

---
 cmake/CMakeLists.txt       |  9 ++++++++-
 doc/src/Build_settings.txt | 23 +++++++++++++++++++++++
 src/MAKE/Makefile.mpi      |  6 +++---
 src/MAKE/Makefile.serial   |  6 +++---
 src/lmptype.h              |  7 +++++++
 5 files changed, 44 insertions(+), 7 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 91fb930be2..ed9825a830 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -52,10 +52,17 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR})
 include(CheckCCompilerFlag)
 include(CheckIncludeFileCXX)
 
-if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
+if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
   set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
 endif()
 
+option(DISABLE_CXX11_REQUIREMENT "Disable check that requires C++11 for compiling LAMMPS" OFF)
+if(DISABLE_CXX11_REQUIREMENT)
+  add_definitions(-DLAMMPS_CXX98)
+else()
+  set(CMAKE_CXX_STANDARD 11)
+endif()
+
 # GNU compiler features
 if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
   option(ENABLE_COVERAGE "Enable code coverage" OFF)
diff --git a/doc/src/Build_settings.txt b/doc/src/Build_settings.txt
index 287cd39ff6..baff537e3b 100644
--- a/doc/src/Build_settings.txt
+++ b/doc/src/Build_settings.txt
@@ -12,6 +12,7 @@ Optional build settings :h3
 LAMMPS can be built with several optional settings.  Each sub-section
 explain how to do this for building both with CMake and make.
 
+"C++11 standard compliance test"_#cxx11 when building all of LAMMPS
 "FFT library"_#fft for use with the "kspace_style pppm"_kspace_style.html command
 "Size of LAMMPS data types"_#size
 "Read or write compressed files"_#gzip
@@ -23,6 +24,28 @@ explain how to do this for building both with CMake and make.
 
 :line
 
+C++11 standard compliance test :h4(cxx11)
+
+The LAMMPS developers plan to transition to make the C++11 standard the
+minimum requirement for compiling LAMMPS.  Currently this only applies to
+some packages like KOKKOS while the rest aims to be compatible with the C++98
+standard.  Most currently used compilers are compatible with C++11; some need
+to set extra flags to switch.  To determine the impact of requiring C++11,
+we have added a simple compliance test to the source code, that will cause
+the compilation to abort, if C++11 compliance is not available or enabled.
+To bypass this check, you need to change a setting in the makefile or
+when calling CMake.
+
+[CMake variable]:
+
+-D DISABLE_CXX11_REQUIREMENT=yes
+
+[Makefile.machine setting]:
+
+LMP_INC = -DLAMMPS_CXX98
+
+:line
+
 FFT library :h4,link(fft)
 
 When the KSPACE package is included in a LAMMPS build, the
diff --git a/src/MAKE/Makefile.mpi b/src/MAKE/Makefile.mpi
index f30220da3d..3be2e20f95 100644
--- a/src/MAKE/Makefile.mpi
+++ b/src/MAKE/Makefile.mpi
@@ -26,12 +26,12 @@ SHLIBFLAGS =	-shared
 # if you change any -D setting, do full re-compile after "make clean"
 
 # LAMMPS ifdef settings
-# see possible settings in Section 2.2 (step 4) of manual
+# see possible settings in Section 3.5 of the manual
 
-LMP_INC =	-DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64
+LMP_INC =	-DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64  # -DLAMMPS_CXX98
 
 # MPI library
-# see discussion in Section 2.2 (step 5) of manual
+# see discussion in Section 3.4 of the manual
 # MPI wrapper compiler/linker can provide this info
 # can point to dummy MPI library in src/STUBS as in Makefile.serial
 # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial
index 5954d97761..86ddd05053 100644
--- a/src/MAKE/Makefile.serial
+++ b/src/MAKE/Makefile.serial
@@ -26,12 +26,12 @@ SHLIBFLAGS =	-shared
 # if you change any -D setting, do full re-compile after "make clean"
 
 # LAMMPS ifdef settings
-# see possible settings in Section 2.2 (step 4) of manual
+# see possible settings in Section 3.5 of the manual
 
-LMP_INC =	-DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64
+LMP_INC =	-DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64  # -DLAMMPS_CXX98
 
 # MPI library
-# see discussion in Section 2.2 (step 5) of manual
+# see discussion in Section 3.4 of the manual
 # MPI wrapper compiler/linker can provide this info
 # can point to dummy MPI library in src/STUBS as in Makefile.serial
 # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
diff --git a/src/lmptype.h b/src/lmptype.h
index 65e46535fc..b220538190 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -28,6 +28,13 @@
 #ifndef LMP_LMPTYPE_H
 #define LMP_LMPTYPE_H
 
+// C++11 check
+#ifndef LAMMPS_CXX98
+#if __cplusplus <= 199711L
+  #error LAMMPS is planning to transition to C++11. Do disable this error please use a C++11 compliant compiler, enable C++11 (or later) compliance, or define LAMMPS_CXX98 in your makefile
+#endif
+#endif
+
 #ifndef __STDC_LIMIT_MACROS
 #define __STDC_LIMIT_MACROS
 #endif

From e847777e43d424470ece7ea6e1affd86b39085ee Mon Sep 17 00:00:00 2001
From: Mary Alice Cusentino <mcusent@sandia.gov>
Date: Wed, 18 Sep 2019 14:34:20 -0600
Subject: [PATCH 143/237] Added W-Be example to example/snap folder

---
 examples/snap/WBe_Wood_PRB2019.snap          |   1 +
 examples/snap/WBe_Wood_PRB2019.snapcoeff     |   1 +
 examples/snap/WBe_Wood_PRB2019.snapparam     |   1 +
 examples/snap/in.snap.WBe.PRB2019            |  48 ++++++
 examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 | 154 +++++++++++++++++++
 examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 | 154 +++++++++++++++++++
 potentials/WBe_Wood_PRB2019.snap             |  15 ++
 potentials/WBe_Wood_PRB2019.snapcoeff        | 117 ++++++++++++++
 potentials/WBe_Wood_PRB2019.snapparam        |  11 ++
 9 files changed, 502 insertions(+)
 create mode 120000 examples/snap/WBe_Wood_PRB2019.snap
 create mode 120000 examples/snap/WBe_Wood_PRB2019.snapcoeff
 create mode 120000 examples/snap/WBe_Wood_PRB2019.snapparam
 create mode 100644 examples/snap/in.snap.WBe.PRB2019
 create mode 100644 examples/snap/log.18Sep19.snap.WBeSNAP.g++.1
 create mode 100644 examples/snap/log.18Sep19.snap.WBeSNAP.g++.4
 create mode 100644 potentials/WBe_Wood_PRB2019.snap
 create mode 100644 potentials/WBe_Wood_PRB2019.snapcoeff
 create mode 100644 potentials/WBe_Wood_PRB2019.snapparam

diff --git a/examples/snap/WBe_Wood_PRB2019.snap b/examples/snap/WBe_Wood_PRB2019.snap
new file mode 120000
index 0000000000..35454e3eb8
--- /dev/null
+++ b/examples/snap/WBe_Wood_PRB2019.snap
@@ -0,0 +1 @@
+../../potentials/WBe_Wood_PRB2019.snap
\ No newline at end of file
diff --git a/examples/snap/WBe_Wood_PRB2019.snapcoeff b/examples/snap/WBe_Wood_PRB2019.snapcoeff
new file mode 120000
index 0000000000..b734e52610
--- /dev/null
+++ b/examples/snap/WBe_Wood_PRB2019.snapcoeff
@@ -0,0 +1 @@
+../../potentials/WBe_Wood_PRB2019.snapcoeff
\ No newline at end of file
diff --git a/examples/snap/WBe_Wood_PRB2019.snapparam b/examples/snap/WBe_Wood_PRB2019.snapparam
new file mode 120000
index 0000000000..8f3530ffd6
--- /dev/null
+++ b/examples/snap/WBe_Wood_PRB2019.snapparam
@@ -0,0 +1 @@
+../../potentials/WBe_Wood_PRB2019.snapparam
\ No newline at end of file
diff --git a/examples/snap/in.snap.WBe.PRB2019 b/examples/snap/in.snap.WBe.PRB2019
new file mode 100644
index 0000000000..1e25bbb6a6
--- /dev/null
+++ b/examples/snap/in.snap.WBe.PRB2019
@@ -0,0 +1,48 @@
+# Demonstrate SNAP W-Be potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice         bcc $a
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	2 box
+create_atoms	1 box
+mass 1 183.84
+mass 2 9.012182
+
+set	group all type/fraction 2 0.05 3590153 # Change 5% of W to He
+group	tungsten 	 type 1
+group	beryllium	 type 2
+# choose potential
+
+include WBe_Wood_PRB2019.snap
+
+# Setup output
+
+thermo		10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459
+fix 1 all nve
+run             ${nsteps}
+
diff --git a/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1
new file mode 100644
index 0000000000..2b889e036b
--- /dev/null
+++ b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1
@@ -0,0 +1,154 @@
+LAMMPS (7 Aug 2019)
+# Demonstrate SNAP W-Be potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary	p p p
+
+lattice         bcc $a
+lattice         bcc 3.1803
+Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 4 0 ${ny} 0 ${nz}
+region		box block 0 4 0 4 0 ${nz}
+region		box block 0 4 0 4 0 4
+create_box	2 box
+Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 128 atoms
+  create_atoms CPU = 0.000234842 secs
+mass 1 183.84
+mass 2 9.012182
+
+set	group all type/fraction 2 0.05 3590153 # Change 5% of W to He
+  5 settings made for type/fraction
+group	tungsten 	 type 1
+123 atoms in group tungsten
+group	beryllium	 type 2
+5 atoms in group beryllium
+# choose potential
+
+include WBe_Wood_PRB2019.snap
+# Definition of SNAP+ZBL potential.
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz1 equal 74
+variable zblz2 equal 4
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
+pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
+pair_style hybrid/overlay zbl 4 4.8 snap
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 1 zbl 74 ${zblz1}
+pair_coeff 1 1 zbl 74 74
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 1 2 zbl 74 ${zblz2}
+pair_coeff 1 2 zbl 74 4
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff 2 2 zbl 4 ${zblz2}
+pair_coeff 2 2 zbl 4 4
+pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
+SNAP Element = W, Radius 0.5, Weight 1 
+SNAP Element = Be, Radius 0.417932, Weight 0.959049 
+SNAP keyword rcutfac 4.8123 
+SNAP keyword twojmax 8 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 1 
+SNAP keyword quadraticflag 0 
+
+
+# Setup output
+
+thermo		10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8123
+  ghost atom cutoff = 5.8123
+  binsize = 2.90615, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair snap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -8.5980876            0   -8.5596125   -35284.855 
+      10    299.29029   -8.5979965            0   -8.5596125   -35299.259 
+      20    288.99334   -8.5966759            0   -8.5596124   -35004.093 
+      30    269.91027   -8.5942284            0   -8.5596123   -34447.077 
+      40    243.57361   -8.5908505            0   -8.5596121   -33687.105 
+      50    212.21385   -8.5868284            0   -8.5596119   -32821.864 
+      60    178.77144   -8.5825391            0   -8.5596116    -31971.17 
+      70    146.71854    -8.578428            0   -8.5596113    -31245.51 
+      80    119.50956   -8.5749383            0   -8.5596111   -30724.137 
+      90    99.872785   -8.5724197            0    -8.559611   -30440.244 
+     100    89.604584   -8.5711027            0   -8.5596109   -30392.805 
+Loop time of 3.16831 on 1 procs for 100 steps with 128 atoms
+
+Performance: 1.364 ns/day, 17.602 hours/ns, 31.563 timesteps/s
+199.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.1672     | 3.1672     | 3.1672     |   0.0 | 99.97
+Neigh   | 0.00030208 | 0.00030208 | 0.00030208 |   0.0 |  0.01
+Comm    | 0.00029612 | 0.00029612 | 0.00029612 |   0.0 |  0.01
+Output  | 0.00019813 | 0.00019813 | 0.00019813 |   0.0 |  0.01
+Modify  | 0.00014448 | 0.00014448 | 0.00014448 |   0.0 |  0.00
+Other   |            | 0.0001433  |            |       |  0.00
+
+Nlocal:    128 ave 128 max 128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    727 ave 727 max 727 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    3710 ave 3710 max 3710 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  7420 ave 7420 max 7420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 7420
+Ave neighs/atom = 57.9688
+Neighbor list builds = 1
+Dangerous builds = 0
+
+Total wall time: 0:00:03
diff --git a/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4
new file mode 100644
index 0000000000..d8cdae6810
--- /dev/null
+++ b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4
@@ -0,0 +1,154 @@
+LAMMPS (7 Aug 2019)
+# Demonstrate SNAP W-Be potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary	p p p
+
+lattice         bcc $a
+lattice         bcc 3.1803
+Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 4 0 ${ny} 0 ${nz}
+region		box block 0 4 0 4 0 ${nz}
+region		box block 0 4 0 4 0 4
+create_box	2 box
+Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 128 atoms
+  create_atoms CPU = 0.000317097 secs
+mass 1 183.84
+mass 2 9.012182
+
+set	group all type/fraction 2 0.05 3590153 # Change 5% of W to He
+  5 settings made for type/fraction
+group	tungsten 	 type 1
+123 atoms in group tungsten
+group	beryllium	 type 2
+5 atoms in group beryllium
+# choose potential
+
+include WBe_Wood_PRB2019.snap
+# Definition of SNAP+ZBL potential.
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz1 equal 74
+variable zblz2 equal 4
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
+pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
+pair_style hybrid/overlay zbl 4 4.8 snap
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 1 zbl 74 ${zblz1}
+pair_coeff 1 1 zbl 74 74
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 1 2 zbl 74 ${zblz2}
+pair_coeff 1 2 zbl 74 4
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff 2 2 zbl 4 ${zblz2}
+pair_coeff 2 2 zbl 4 4
+pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
+SNAP Element = W, Radius 0.5, Weight 1 
+SNAP Element = Be, Radius 0.417932, Weight 0.959049 
+SNAP keyword rcutfac 4.8123 
+SNAP keyword twojmax 8 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 1 
+SNAP keyword quadraticflag 0 
+
+
+# Setup output
+
+thermo		10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8123
+  ghost atom cutoff = 5.8123
+  binsize = 2.90615, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair snap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.167 | 4.167 | 4.167 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -8.5980876            0   -8.5596125   -35284.855 
+      10    296.24946   -8.5976065            0   -8.5596124    -35140.29 
+      20    282.27904   -8.5958147            0   -8.5596123     -34710.3 
+      30    259.54978   -8.5928995            0   -8.5596121    -34060.43 
+      40    230.41412   -8.5891626            0   -8.5596119   -33258.275 
+      50    197.85135   -8.5849861            0   -8.5596116   -32389.527 
+      60    165.21732   -8.5808005            0   -8.5596113   -31550.426 
+      70    135.94024   -8.5770455            0   -8.5596111   -30839.006 
+      80    113.06617   -8.5741117            0   -8.5596109   -30339.177 
+      90    98.542347    -8.572249            0   -8.5596109    -30094.29 
+     100    92.524343   -8.5714774            0   -8.5596111   -30091.988 
+Loop time of 0.813674 on 4 procs for 100 steps with 128 atoms
+
+Performance: 5.309 ns/day, 4.520 hours/ns, 122.899 timesteps/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    | 0.79079    | 0.79788    | 0.80888    |   0.8 | 98.06
+Neigh   | 7.1049e-05 | 8.0049e-05 | 9.2983e-05 |   0.0 |  0.01
+Comm    | 0.0041246  | 0.01515    | 0.022235   |   5.5 |  1.86
+Output  | 0.000144   | 0.00017095 | 0.00024796 |   0.0 |  0.02
+Modify  | 4.4823e-05 | 5.8889e-05 | 7.2718e-05 |   0.0 |  0.01
+Other   |            | 0.000338   |            |       |  0.04
+
+Nlocal:    32 ave 37 max 28 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Nghost:    431 ave 435 max 426 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:    927 ave 1071 max 821 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+FullNghs:  1854 ave 2144 max 1624 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 7416
+Ave neighs/atom = 57.9375
+Neighbor list builds = 1
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/potentials/WBe_Wood_PRB2019.snap b/potentials/WBe_Wood_PRB2019.snap
new file mode 100644
index 0000000000..6c32256a19
--- /dev/null
+++ b/potentials/WBe_Wood_PRB2019.snap
@@ -0,0 +1,15 @@
+# DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019) 
+# Definition of SNAP+ZBL potential.
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz1 equal 74
+variable zblz2 equal 4
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
+
diff --git a/potentials/WBe_Wood_PRB2019.snapcoeff b/potentials/WBe_Wood_PRB2019.snapcoeff
new file mode 100644
index 0000000000..c72baabd74
--- /dev/null
+++ b/potentials/WBe_Wood_PRB2019.snapcoeff
@@ -0,0 +1,117 @@
+# LAMMPS SNAP coefficients for WBe
+
+2 56
+W 0.5 1
+ -0.000000000000 # B[0] 
+ -0.001487061994 # B[1, 0, 0, 0] 
+  0.075808306870 # B[2, 1, 0, 1] 
+  0.538735683870 # B[3, 1, 1, 2] 
+ -0.074148039366 # B[4, 2, 0, 2] 
+  0.602629813770 # B[5, 2, 1, 3] 
+ -0.147022424344 # B[6, 2, 2, 2] 
+  0.117756828488 # B[7, 2, 2, 4] 
+ -0.026490439049 # B[8, 3, 0, 3] 
+ -0.035162708767 # B[9, 3, 1, 4] 
+  0.064315385091 # B[10, 3, 2, 3] 
+ -0.131936948089 # B[11, 3, 2, 5] 
+ -0.021272860272 # B[12, 3, 3, 4] 
+ -0.091171134054 # B[13, 3, 3, 6] 
+ -0.024396224398 # B[14, 4, 0, 4] 
+ -0.059813132803 # B[15, 4, 1, 5] 
+  0.069585393203 # B[16, 4, 2, 4] 
+ -0.085344044181 # B[17, 4, 2, 6] 
+ -0.155425254597 # B[18, 4, 3, 5] 
+ -0.117031758367 # B[19, 4, 3, 7] 
+ -0.040956258020 # B[20, 4, 4, 4] 
+ -0.084465000389 # B[21, 4, 4, 6] 
+ -0.020367513630 # B[22, 4, 4, 8] 
+ -0.010730484318 # B[23, 5, 0, 5] 
+ -0.054777575658 # B[24, 5, 1, 6] 
+  0.050742893747 # B[25, 5, 2, 5] 
+ -0.004686334611 # B[26, 5, 2, 7] 
+ -0.116372907121 # B[27, 5, 3, 6] 
+  0.005542497708 # B[28, 5, 3, 8] 
+ -0.126526795635 # B[29, 5, 4, 5] 
+ -0.080163926221 # B[30, 5, 4, 7] 
+ -0.082426250179 # B[31, 5, 5, 6] 
+ -0.010558777281 # B[32, 5, 5, 8] 
+ -0.001939058038 # B[33, 6, 0, 6] 
+ -0.027907949962 # B[34, 6, 1, 7] 
+  0.049483908476 # B[35, 6, 2, 6] 
+  0.005103754385 # B[36, 6, 2, 8] 
+ -0.054751505141 # B[37, 6, 3, 7] 
+ -0.055556071011 # B[38, 6, 4, 6] 
+ -0.006026917619 # B[39, 6, 4, 8] 
+ -0.060889030109 # B[40, 6, 5, 7] 
+ -0.029977673973 # B[41, 6, 6, 6] 
+ -0.014987527280 # B[42, 6, 6, 8] 
+ -0.006697686658 # B[43, 7, 0, 7] 
+  0.017369624409 # B[44, 7, 1, 8] 
+  0.047864358817 # B[45, 7, 2, 7] 
+ -0.001989812679 # B[46, 7, 3, 8] 
+  0.000153530925 # B[47, 7, 4, 7] 
+ -0.003862356345 # B[48, 7, 5, 8] 
+ -0.009754314198 # B[49, 7, 6, 7] 
+  0.000777958970 # B[50, 7, 7, 8] 
+ -0.003031424287 # B[51, 8, 0, 8] 
+  0.015612715209 # B[52, 8, 2, 8] 
+  0.003210129646 # B[53, 8, 4, 8] 
+ -0.013088799947 # B[54, 8, 6, 8] 
+  0.001465970755 # B[55, 8, 8, 8] 
+Be 0.417932 0.959049
+  0.000000000000 # B[0] 
+ -0.000112143918 # B[1, 0, 0, 0] 
+  0.002449805180 # B[2, 1, 0, 1] 
+  0.189705916830 # B[3, 1, 1, 2] 
+ -0.019967429692 # B[4, 2, 0, 2] 
+  0.286015704682 # B[5, 2, 1, 3] 
+  0.072864063124 # B[6, 2, 2, 2] 
+  0.108748154196 # B[7, 2, 2, 4] 
+ -0.005203284351 # B[8, 3, 0, 3] 
+  0.043948598532 # B[9, 3, 1, 4] 
+  0.105425889093 # B[10, 3, 2, 3] 
+  0.060460134045 # B[11, 3, 2, 5] 
+ -0.003406205141 # B[12, 3, 3, 4] 
+  0.002306765306 # B[13, 3, 3, 6] 
+ -0.003845115174 # B[14, 4, 0, 4] 
+  0.029471162073 # B[15, 4, 1, 5] 
+  0.054901130330 # B[16, 4, 2, 4] 
+  0.010910192753 # B[17, 4, 2, 6] 
+  0.033885210622 # B[18, 4, 3, 5] 
+  0.008053439551 # B[19, 4, 3, 7] 
+ -0.001432298168 # B[20, 4, 4, 4] 
+  0.017478027729 # B[21, 4, 4, 6] 
+ -0.003402034990 # B[22, 4, 4, 8] 
+ -0.002655339820 # B[23, 5, 0, 5] 
+  0.012668749892 # B[24, 5, 1, 6] 
+  0.037521561888 # B[25, 5, 2, 5] 
+ -0.000682693314 # B[26, 5, 2, 7] 
+  0.008525913627 # B[27, 5, 3, 6] 
+  0.008977936348 # B[28, 5, 3, 8] 
+  0.006922732235 # B[29, 5, 4, 5] 
+  0.003031883044 # B[30, 5, 4, 7] 
+ -0.000345577975 # B[31, 5, 5, 6] 
+ -0.001041600679 # B[32, 5, 5, 8] 
+ -0.001407625493 # B[33, 6, 0, 6] 
+  0.004211558640 # B[34, 6, 1, 7] 
+  0.014450875461 # B[35, 6, 2, 6] 
+ -0.007033326252 # B[36, 6, 2, 8] 
+  0.004998742185 # B[37, 6, 3, 7] 
+ -0.002824617682 # B[38, 6, 4, 6] 
+  0.003831871934 # B[39, 6, 4, 8] 
+ -0.005700892700 # B[40, 6, 5, 7] 
+  0.000184422409 # B[41, 6, 6, 6] 
+  0.001592696824 # B[42, 6, 6, 8] 
+ -0.000804927645 # B[43, 7, 0, 7] 
+  0.008465358642 # B[44, 7, 1, 8] 
+  0.005460531160 # B[45, 7, 2, 7] 
+ -0.000639605094 # B[46, 7, 3, 8] 
+ -0.002403948393 # B[47, 7, 4, 7] 
+ -0.001267042453 # B[48, 7, 5, 8] 
+  0.003836940623 # B[49, 7, 6, 7] 
+  0.002333141437 # B[50, 7, 7, 8] 
+ -0.000665360637 # B[51, 8, 0, 8] 
+ -0.003460637865 # B[52, 8, 2, 8] 
+ -0.001598726043 # B[53, 8, 4, 8] 
+  0.001478744304 # B[54, 8, 6, 8] 
+  0.000806643203 # B[55, 8, 8, 8] 
diff --git a/potentials/WBe_Wood_PRB2019.snapparam b/potentials/WBe_Wood_PRB2019.snapparam
new file mode 100644
index 0000000000..e4fc4b4459
--- /dev/null
+++ b/potentials/WBe_Wood_PRB2019.snapparam
@@ -0,0 +1,11 @@
+# required
+rcutfac 4.8123
+twojmax 8
+
+# optional
+
+rfac0 0.99363
+rmin0 0
+bzeroflag 1
+quadraticflag 0 
+

From 5dba4b66c8964a362d7944e461eda820743ba605 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 18 Sep 2019 16:49:48 -0400
Subject: [PATCH 144/237] add warning banner to the LAMMPS output and refer to
 the C++11 issue on github

---
 doc/src/Build_settings.txt |  2 +-
 src/lammps.cpp             | 13 +++++++++++++
 2 files changed, 14 insertions(+), 1 deletion(-)

diff --git a/doc/src/Build_settings.txt b/doc/src/Build_settings.txt
index baff537e3b..c40a91d781 100644
--- a/doc/src/Build_settings.txt
+++ b/doc/src/Build_settings.txt
@@ -24,7 +24,7 @@ explain how to do this for building both with CMake and make.
 
 :line
 
-C++11 standard compliance test :h4(cxx11)
+C++11 standard compliance test :h4,link(cxx11)
 
 The LAMMPS developers plan to transition to make the C++11 standard the
 minimum requirement for compiling LAMMPS.  Currently this only applies to
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 5ddc1600a4..d58c04e998 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -444,6 +444,19 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     if ((universe->me == 0) && !helpflag) {
       if (screen) fprintf(screen,"LAMMPS (%s)\n",universe->version);
       if (logfile) fprintf(logfile,"LAMMPS (%s)\n",universe->version);
+#if defined(LAMMPS_CXX98)
+      const char warning[] = "\nWARNING-WARNING-WARNING-WARNING-WARNING\n"
+        "This LAMMPS executable was compiled using C++98 compatibility.\n"
+        "Please report the compiler info below at https://github.com/lammps/lammps/issues/1659\n";
+      const char *infobuf = Info::get_compiler_info();
+      if (screen)
+         fprintf(screen,"%s%s\nWARNING-WARNING-WARNING-WARNING-WARNING\n\n",
+                 warning,infobuf);
+      if (logfile)
+         fprintf(logfile,"%s%s\nWARNING-WARNING-WARNING-WARNING-WARNING\n\n",
+                 warning,infobuf);
+      delete[] infobuf;
+#endif
     }
 
   // universe is one or more worlds, as setup by partition switch

From b049b59015d12a7f45239cf814145698c97c04f9 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Thu, 19 Sep 2019 00:25:22 -0700
Subject: [PATCH 145/237] revised documentation and added a citation trigger in
 .cpp file

---
 doc/src/pair_local_density.txt       |  2 +-
 src/USER-MISC/pair_local_density.cpp | 21 +++++++++++++++++++++
 2 files changed, 22 insertions(+), 1 deletion(-)

diff --git a/doc/src/pair_local_density.txt b/doc/src/pair_local_density.txt
index 8703bf11ff..4def63c5fc 100644
--- a/doc/src/pair_local_density.txt
+++ b/doc/src/pair_local_density.txt
@@ -24,7 +24,7 @@ pair_coeff * * local/density  benzene_water.localdensity.table :pre
 
 [Description:]
 
-The local density (LD) potential is a new potential style that is, in some 
+The local density (LD) potential is a mean-field manybody potential, and, in some 
 sense,a generalization of embedded atom models (EAM). The name "local density 
 potential" arises from the fact that it assigns an energy to an atom depending 
 on the number of neighboring atoms of given type around it within a predefined 
diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp
index 883075c80e..9057b061b0 100644
--- a/src/USER-MISC/pair_local_density.cpp
+++ b/src/USER-MISC/pair_local_density.cpp
@@ -32,11 +32,29 @@
 #include "memory.h"
 #include "error.h"
 #include "domain.h"
+#include "citeme.h"
 
 using namespace LAMMPS_NS;
 
 #define MAXLINE 1024
 
+static const char cite_pair_local_density[] =
+  "pair_style  local/density  command:\n\n"
+  "@Article{Sanyal16,\n"
+  " author =  {T.Sanyal and M.Scott Shell},\n"
+  " title =   {Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation},\n"
+  " journal = {J.~Chem.~Phys.},\n"
+  " year =    2016,\n"
+  " DOI = doi.org/10.1063/1.4958629"
+  "}\n\n"
+  "@Article{Sanyal18,\n"
+  " author =  {T.Sanyal and M.Scott Shell},\n"
+  " title =   {Transferable coarse-grained models of liquid-liquid equilibrium using local density potentials optimized with the relative entropy},\n"
+  " journal = {J.~Phys.~Chem. B},\n"
+  " year =    2018,\n"
+  " DOI = doi.org/10.1021/acs.jpcb.7b12446"
+  "}\n\n";
+
 /* ---------------------------------------------------------------------- */
 
 PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
@@ -74,6 +92,9 @@ PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
   // set comm size needed by this pair
   comm_forward = 1;
   comm_reverse = 1;
+
+  // cite publication
+  if (lmp->citeme) lmp->citeme->add(cite_pair_local_density);
 }
 
 /* ----------------------------------------------------------------------

From c26c8aca4fd953c74bf1621f4362c03936b6f898 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 07:34:27 -0400
Subject: [PATCH 146/237] get rid of (evil) tabs and trailing whitespace in
 bundled Pizza.py components

---
 tools/python/pizza/cfg.py     |  70 +++++++--------
 tools/python/pizza/dump.py    | 160 +++++++++++++++++-----------------
 tools/python/pizza/gnu.py     |  66 +++++++-------
 tools/python/pizza/log.py     |  46 +++++-----
 tools/python/pizza/pdbfile.py |  28 +++---
 tools/python/pizza/xyz.py     |  24 ++---
 6 files changed, 197 insertions(+), 197 deletions(-)

diff --git a/tools/python/pizza/cfg.py b/tools/python/pizza/cfg.py
index 8cefd38acd..bbd930ea3c 100644
--- a/tools/python/pizza/cfg.py
+++ b/tools/python/pizza/cfg.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) 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 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # cfg tool
@@ -11,14 +11,14 @@
 oneline = "Convert LAMMPS snapshots to AtomEye CFG format"
 
 docstr = """
-c = cfg(d)		d = object containing atom coords (dump, data)
+c = cfg(d)              d = object containing atom coords (dump, data)
 
 c.one()                 write all snapshots to tmp.cfg
 c.one("new")            write all snapshots to new.cfg
 c.many()                write snapshots to tmp0000.cfg, tmp0001.cfg, etc
 c.many("new")           write snapshots to new0000.cfg, new0001.cfg, etc
-c.single(N)             write snapshot for timestep N to tmp.cfg 
-c.single(N,"file")      write snapshot for timestep N to file.cfg 
+c.single(N)             write snapshot for timestep N to tmp.cfg
+c.single(N,"file")      write snapshot for timestep N to file.cfg
 """
 
 # History
@@ -46,7 +46,7 @@ class cfg:
 
   def __init__(self,data):
     self.data = data
-   
+
   # --------------------------------------------------------------------
 
   def one(self,*args):
@@ -68,16 +68,16 @@ class cfg:
       print >>f,"Number of particles = %d " % len(atoms)
       print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
       print >>f,"H0(1,1) = %20.10f A " % xlen
-      print >>f,"H0(1,2) = 0.0 A " 
-      print >>f,"H0(1,3) = 0.0 A " 
-      print >>f,"H0(2,1) = 0.0 A " 
+      print >>f,"H0(1,2) = 0.0 A "
+      print >>f,"H0(1,3) = 0.0 A "
+      print >>f,"H0(2,1) = 0.0 A "
       print >>f,"H0(2,2) = %20.10f A " % ylen
-      print >>f,"H0(2,3) = 0.0 A " 
-      print >>f,"H0(3,1) = 0.0 A " 
-      print >>f,"H0(3,2) = 0.0 A " 
+      print >>f,"H0(2,3) = 0.0 A "
+      print >>f,"H0(3,1) = 0.0 A "
+      print >>f,"H0(3,2) = 0.0 A "
       print >>f,"H0(3,3) = %20.10f A " % zlen
       print >>f,"#"
-      
+
       for atom in atoms:
         itype = int(atom[1])
         xfrac = (atom[2]-box[0])/xlen
@@ -85,14 +85,14 @@ class cfg:
         zfrac = (atom[4]-box[2])/zlen
 #        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
         print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
-      
+
       print time,
       sys.stdout.flush()
       n += 1
-      
+
     f.close()
     print "\nwrote %d snapshots to %s in CFG format" % (n,file)
-      
+
   # --------------------------------------------------------------------
 
   def many(self,*args):
@@ -104,7 +104,7 @@ class cfg:
       which,time,flag = self.data.iterator(flag)
       if flag == -1: break
       time,box,atoms,bonds,tris,lines = self.data.viz(which)
-      
+
       if n < 10:
         file = root + "000" + str(n)
       elif n < 100:
@@ -112,7 +112,7 @@ class cfg:
       elif n < 1000:
         file = root + "0" + str(n)
       else:
-        file = root + str(n)  
+        file = root + str(n)
       file += ".cfg"
       f = open(file,"w")
 
@@ -123,16 +123,16 @@ class cfg:
       print >>f,"Number of particles = %d " % len(atoms)
       print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
       print >>f,"H0(1,1) = %20.10f A " % xlen
-      print >>f,"H0(1,2) = 0.0 A " 
-      print >>f,"H0(1,3) = 0.0 A " 
-      print >>f,"H0(2,1) = 0.0 A " 
+      print >>f,"H0(1,2) = 0.0 A "
+      print >>f,"H0(1,3) = 0.0 A "
+      print >>f,"H0(2,1) = 0.0 A "
       print >>f,"H0(2,2) = %20.10f A " % ylen
-      print >>f,"H0(2,3) = 0.0 A " 
-      print >>f,"H0(3,1) = 0.0 A " 
-      print >>f,"H0(3,2) = 0.0 A " 
+      print >>f,"H0(2,3) = 0.0 A "
+      print >>f,"H0(3,1) = 0.0 A "
+      print >>f,"H0(3,2) = 0.0 A "
       print >>f,"H0(3,3) = %20.10f A " % zlen
       print >>f,"#"
-      
+
       for atom in atoms:
         itype = int(atom[1])
         xfrac = (atom[2]-box[0])/xlen
@@ -140,14 +140,14 @@ class cfg:
         zfrac = (atom[4]-box[2])/zlen
 #        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
         print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
-      
+
       print time,
       sys.stdout.flush()
       f.close()
       n += 1
-  
+
     print "\nwrote %s snapshots in CFG format" % n
-  
+
   # --------------------------------------------------------------------
 
   def single(self,time,*args):
@@ -166,16 +166,16 @@ class cfg:
     print >>f,"Number of particles = %d " % len(atoms)
     print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
     print >>f,"H0(1,1) = %20.10f A " % xlen
-    print >>f,"H0(1,2) = 0.0 A " 
-    print >>f,"H0(1,3) = 0.0 A " 
-    print >>f,"H0(2,1) = 0.0 A " 
+    print >>f,"H0(1,2) = 0.0 A "
+    print >>f,"H0(1,3) = 0.0 A "
+    print >>f,"H0(2,1) = 0.0 A "
     print >>f,"H0(2,2) = %20.10f A " % ylen
-    print >>f,"H0(2,3) = 0.0 A " 
-    print >>f,"H0(3,1) = 0.0 A " 
-    print >>f,"H0(3,2) = 0.0 A " 
+    print >>f,"H0(2,3) = 0.0 A "
+    print >>f,"H0(3,1) = 0.0 A "
+    print >>f,"H0(3,2) = 0.0 A "
     print >>f,"H0(3,3) = %20.10f A " % zlen
     print >>f,"#"
-      
+
     for atom in atoms:
       itype = int(atom[1])
       xfrac = (atom[2]-box[0])/xlen
@@ -183,5 +183,5 @@ class cfg:
       zfrac = (atom[4]-box[2])/zlen
 #        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
       print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
-      
+
     f.close()
diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 8098a2c4b7..1c6eb5edfd 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) 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 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # dump tool
@@ -12,15 +12,15 @@ oneline = "Read, write, manipulate dump files and particle attributes"
 
 docstr = """
 d = dump("dump.one")              read in one or more dump files
-d = dump("dump.1 dump.2.gz")	  can be gzipped
-d = dump("dump.*")		  wildcard expands to multiple files
-d = dump("dump.*",0)		  two args = store filenames, but don't read
+d = dump("dump.1 dump.2.gz")      can be gzipped
+d = dump("dump.*")                wildcard expands to multiple files
+d = dump("dump.*",0)              two args = store filenames, but don't read
 
   incomplete and duplicate snapshots are deleted
   atoms will be unscaled if stored in files as scaled
-  self-describing column names assigned 
+  self-describing column names assigned
 
-time = d.next()             	  read next snapshot from dump files
+time = d.next()                   read next snapshot from dump files
 
   used with 2-argument constructor to allow reading snapshots one-at-a-time
   snapshot will be skipped only if another snapshot has same time stamp
@@ -31,21 +31,21 @@ time = d.next()             	  read next snapshot from dump files
 d.map(1,"id",3,"x")               assign names to columns (1-N)
 
   not needed if dump file is self-describing
-  
-d.tselect.all()			  select all timesteps
-d.tselect.one(N)		  select only timestep N
-d.tselect.none()		  deselect all timesteps
-d.tselect.skip(M)		  select every Mth step
+
+d.tselect.all()                   select all timesteps
+d.tselect.one(N)                  select only timestep N
+d.tselect.none()                  deselect all timesteps
+d.tselect.skip(M)                 select every Mth step
 d.tselect.test("$t >= 100 and $t < 10000")      select matching timesteps
-d.delete()	      	      	  delete non-selected timesteps
+d.delete()                        delete non-selected timesteps
 
   selecting a timestep also selects all atoms in the timestep
   skip() and test() only select from currently selected timesteps
   test() uses a Python Boolean expression with $t for timestep value
     Python comparison syntax: == != < > <= >= and or
 
-d.aselect.all()	      	                      select all atoms in all steps
-d.aselect.all(N)      	                      select all atoms in one step
+d.aselect.all()                               select all atoms in all steps
+d.aselect.all(N)                              select all atoms in one step
 d.aselect.test("$id > 100 and $type == 2")    select match atoms in all steps
 d.aselect.test("$id > 100 and $type == 2",N)  select matching atoms in one step
 
@@ -56,24 +56,24 @@ d.aselect.test("$id > 100 and $type == 2",N)  select matching atoms in one step
     Python comparison syntax: == != < > <= >= and or
     $name must end with a space
 
-d.write("file")	   	           write selected steps/atoms to dump file
-d.write("file",head,app)	   write selected steps/atoms to dump file
-d.scatter("tmp")		   write selected steps/atoms to multiple files
+d.write("file")                    write selected steps/atoms to dump file
+d.write("file",head,app)           write selected steps/atoms to dump file
+d.scatter("tmp")                   write selected steps/atoms to multiple files
 
   write() can be specified with 2 additional flags
     head = 0/1 for no/yes snapshot header, app = 0/1 for write vs append
   scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc
 
-d.scale() 	    	  	   scale x,y,z to 0-1 for all timesteps
-d.scale(100)			   scale atom coords for timestep N
-d.unscale()			   unscale x,y,z to box size to all timesteps
-d.unscale(1000)			   unscale atom coords for timestep N
-d.wrap()			   wrap x,y,z into periodic box via ix,iy,iz
-d.unwrap()			   unwrap x,y,z out of box via ix,iy,iz
-d.owrap("other")		   wrap x,y,z to same image as another atom
-d.sort()              	  	   sort atoms by atom ID in all selected steps
-d.sort("x")            	  	   sort atoms by column value in all steps
-d.sort(1000)			   sort atoms in timestep N
+d.scale()                          scale x,y,z to 0-1 for all timesteps
+d.scale(100)                       scale atom coords for timestep N
+d.unscale()                        unscale x,y,z to box size to all timesteps
+d.unscale(1000)                    unscale atom coords for timestep N
+d.wrap()                           wrap x,y,z into periodic box via ix,iy,iz
+d.unwrap()                         unwrap x,y,z out of box via ix,iy,iz
+d.owrap("other")                   wrap x,y,z to same image as another atom
+d.sort()                           sort atoms by atom ID in all selected steps
+d.sort("x")                        sort atoms by column value in all steps
+d.sort(1000)                       sort atoms in timestep N
 
   scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms
   wrap(), unwrap(), owrap() require ix,iy,iz be defined
@@ -85,8 +85,8 @@ d.sort(1000)			   sort atoms in timestep N
 m1,m2 = d.minmax("type")               find min/max values for a column
 d.set("$ke = $vx * $vx + $vy * $vy")   set a column to a computed value
 d.setv("type",vector)                  set a column to a vector of values
-d.spread("ke",N,"color")	       2nd col = N ints spread over 1st col
-d.clone(1000,"color")	       	       clone timestep N values to other steps
+d.spread("ke",N,"color")               2nd col = N ints spread over 1st col
+d.clone(1000,"color")                  clone timestep N values to other steps
 
   minmax() operates on selected timesteps and atoms
   set() operates on selected timesteps and atoms
@@ -107,17 +107,17 @@ d.clone(1000,"color")	       	       clone timestep N values to other steps
     values at every timestep are set to value at timestep N for that atom ID
     useful for propagating a color map
 
-t = d.time()  	     	       	   return vector of selected timestep values
+t = d.time()                            return vector of selected timestep values
 fx,fy,... = d.atom(100,"fx","fy",...)   return vector(s) for atom ID N
 fx,fy,... = d.vecs(1000,"fx","fy",...)  return vector(s) for timestep N
 
   atom() returns vectors with one value for each selected timestep
   vecs() returns vectors with one value for each selected atom in the timestep
 
-index,time,flag = d.iterator(0/1)          loop over dump snapshots
+index,time,flag = d.iterator(0/1)       loop over dump snapshots
 time,box,atoms,bonds,tris,lines = d.viz(index)   return list of viz objects
-d.atype = "color"                          set column returned as "type" by viz
-d.extra(obj)				   extract bond/tri/line info from obj
+d.atype = "color"                       set column returned as "type" by viz
+d.extra(obj)                            extract bond/tri/line info from obj
 
   iterator() loops over selected timesteps
   iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
@@ -137,7 +137,7 @@ d.extra(obj)				   extract bond/tri/line info from obj
       if extra() used to define lines, else NULL
   atype is column name viz() will return as atom type (def = "type")
   extra() extracts bonds/tris/lines from obj each time viz() is called
-    obj can be data object for bonds, cdata object for tris and lines, 
+    obj can be data object for bonds, cdata object for tris and lines,
       bdump object for bonds, tdump object for tris, ldump object for lines.
       mdump object for tris
 """
@@ -227,7 +227,7 @@ class dump:
     for word in words: self.flist += glob.glob(word)
     if len(self.flist) == 0 and len(list) == 1:
       raise StandardError,"no dump file specified"
-    
+
     if len(list) == 1:
       self.increment = 0
       self.read_all()
@@ -270,7 +270,7 @@ class dump:
     self.tselect.all()
 
     # print column assignments
-    
+
     if len(self.names):
       print "assigned columns:",self.names2str()
     else:
@@ -304,15 +304,15 @@ class dump:
       snap = self.read_snapshot(f)
       if not snap:
         self.nextfile += 1
-	if self.nextfile == len(self.flist): return -1
+        if self.nextfile == len(self.flist): return -1
         f.close()
-	self.eof = 0
-	continue
+        self.eof = 0
+        continue
       self.eof = f.tell()
       f.close()
       try:
         self.findtime(snap.time)
-	continue
+        continue
       except: break
 
     # select the new snapshot with all its atoms
@@ -334,7 +334,7 @@ class dump:
   #   assign column names (file must be self-describing)
   #   set scale_original to 0/1/-1 for unscaled/scaled/unknown
   #   convert xs,xu to x in names
-  
+
   def read_snapshot(self,f):
     try:
       snap = Snap()
@@ -351,7 +351,7 @@ class dump:
       else: snap.boxstr = words[1].strip()
       if "xy" in snap.boxstr: snap.triclinic = 1
       else: snap.triclinic = 0
-      
+
       words = f.readline().split()
       if len(words) == 2:
         snap.xlo,snap.xhi,snap.xy = float(words[0]),float(words[1]),0.0
@@ -372,7 +372,7 @@ class dump:
       else:
         snap.zlo,snap.zhi,snap.yz = \
             float(words[0]),float(words[1]),float(words[2])
-          
+
       item = f.readline()
       if len(self.names) == 0:
         self.scale_original = -1
@@ -401,7 +401,7 @@ class dump:
             else: self.names[words[i]] = i
           if xflag == 0 and yflag == 0 and zflag == 0: self.scale_original = 0
           if xflag == 1 and yflag == 1 and zflag == 1: self.scale_original = 1
-          
+
       if snap.natoms:
         words = f.readline().split()
         ncol = len(words)
@@ -424,7 +424,7 @@ class dump:
 
   # --------------------------------------------------------------------
   # map atom column names
-  
+
   def map(self,*pairs):
     if len(pairs) % 2 != 0:
       raise StandardError, "dump map() requires pairs of mappings"
@@ -509,7 +509,7 @@ class dump:
         atoms[:,y] = (atoms[:,y] - snap.ylo)*h1inv + \
             (atoms[:,z] - snap.zlo)*h3inv
         atoms[:,z] = (atoms[:,z] - snap.zlo)*h2inv
-        
+
   # --------------------------------------------------------------------
   # unscale coords from 0-1 to box size for all snapshots or just one
   # use 6 params as h-matrix to treat orthogonal or triclinic boxes
@@ -564,7 +564,7 @@ class dump:
         atoms[:,x] = snap.xlo + atoms[:,x]*h0 + atoms[:,y]*h5 + atoms[:,z]*h4
         atoms[:,y] = snap.ylo + atoms[:,y]*h1 + atoms[:,z]*h3
         atoms[:,z] = snap.zlo + atoms[:,z]*h2
-        
+
   # --------------------------------------------------------------------
   # wrap coords from outside box to inside
 
@@ -577,7 +577,7 @@ class dump:
     ix = self.names["ix"]
     iy = self.names["iy"]
     iz = self.names["iz"]
-    
+
     for snap in self.snaps:
       xprd = snap.xhi - snap.xlo
       yprd = snap.yhi - snap.ylo
@@ -599,7 +599,7 @@ class dump:
     ix = self.names["ix"]
     iy = self.names["iy"]
     iz = self.names["iz"]
-    
+
     for snap in self.snaps:
       xprd = snap.xhi - snap.xlo
       yprd = snap.yhi - snap.ylo
@@ -612,10 +612,10 @@ class dump:
   # --------------------------------------------------------------------
   # wrap coords to same image as atom ID stored in "other" column
   # if dynamic extra lines or triangles defined, owrap them as well
-      
+
   def owrap(self,other):
     print "Wrapping to other ..."
-    
+
     id = self.names["id"]
     x = self.names["x"]
     y = self.names["y"]
@@ -641,10 +641,10 @@ class dump:
       # should bonds also be owrapped ?
       if self.lineflag == 2 or self.triflag == 2:
         self.objextra.owrap(snap.time,xprd,yprd,zprd,ids,atoms,iother,ix,iy,iz)
-          
+
   # --------------------------------------------------------------------
   # convert column names assignment to a string, in column order
-  
+
   def names2str(self):
     pairs = self.names.items()
     values = self.names.values()
@@ -697,7 +697,7 @@ class dump:
     else: id = -1
     if "type" in self.names: type = self.names["type"]
     else: type = -1
-    
+
     for snap in self.snaps:
       if not snap.tselect: continue
       print snap.time,
@@ -719,7 +719,7 @@ class dump:
           print >>f,snap.ylo,snap.yhi
           print >>f,snap.zlo,snap.zhi
         print >>f,"ITEM: ATOMS",namestr
-      
+
       atoms = snap.atoms
       nvalues = len(atoms[0])
       for i in xrange(snap.natoms):
@@ -743,7 +743,7 @@ class dump:
       if not snap.tselect: continue
       print snap.time,
       sys.stdout.flush()
-      
+
       file = root + "." + str(snap.time)
       f = open(file,"w")
       print >>f,"ITEM: TIMESTEP"
@@ -761,7 +761,7 @@ class dump:
         print >>f,snap.ylo,snap.yhi
         print >>f,snap.zlo,snap.zhi
       print >>f,"ITEM: ATOMS",namestr
-      
+
       atoms = snap.atoms
       nvalues = len(atoms[0])
       for i in xrange(snap.natoms):
@@ -803,7 +803,7 @@ class dump:
     lhs = list[0][1:]
     if not self.names.has_key(lhs):
       self.newcolumn(lhs)
-      
+
     for item in list:
       name = item[1:]
       column = self.names[name]
@@ -815,7 +815,7 @@ class dump:
       if not snap.tselect: continue
       for i in xrange(snap.natoms):
         if snap.aselect[i]: exec ceq
-          
+
   # --------------------------------------------------------------------
   # set a column value via an input vec for all selected snapshots/atoms
 
@@ -835,7 +835,7 @@ class dump:
         if snap.aselect[i]:
           atoms[i][icol] = vec[m]
           m += 1
-          
+
   # --------------------------------------------------------------------
   # clone value in col across selected timesteps for atoms with same ID
 
@@ -901,7 +901,7 @@ class dump:
       columns.append(self.names[name])
       values.append(self.nselect * [0])
     ncol = len(columns)
-    
+
     id = self.names["id"]
     m = 0
     for snap in self.snaps:
@@ -917,13 +917,13 @@ class dump:
 
     if len(list) == 1: return values[0]
     else: return values
-  
+
   # --------------------------------------------------------------------
   # extract vector(s) of values for selected atoms at chosen timestep
 
   def vecs(self,n,*list):
     snap = self.snaps[self.findtime(n)]
-    
+
     if len(list) == 0:
       raise StandardError, "no columns specified"
     columns = []
@@ -978,7 +978,7 @@ class dump:
         del self.snaps[i]
       else:
         i += 1
-  
+
   # --------------------------------------------------------------------
   # iterate over selected snapshots
 
@@ -990,12 +990,12 @@ class dump:
         self.iterate = i
         return i,self.snaps[i].time,1
     return 0,0,-1
-  
+
   # --------------------------------------------------------------------
   # return list of atoms to viz for snapshot isnap
   # if called with flag, then index is timestep, so convert to snapshot index
   # augment with bonds, tris, lines if extra() was invoked
-  
+
   def viz(self,index,flag=0):
     if not flag: isnap = index
     else:
@@ -1019,7 +1019,7 @@ class dump:
 
     # create atom list needed by viz from id,type,x,y,z
     # need Numeric/Numpy mode here
-    
+
     atoms = []
     for i in xrange(snap.natoms):
       if not snap.aselect[i]: continue
@@ -1059,7 +1059,7 @@ class dump:
       if self.triflag == 1: tris = self.trilist
       elif self.triflag == 2:
         tmp1,tmp2,tmp3,tmp4,tris,tmp5 = self.objextra.viz(time,1)
-      
+
     # create list of lines from static or dynamic tri list
     # if dynamic, could eliminate lines for unselected atoms
 
@@ -1070,7 +1070,7 @@ class dump:
         tmp1,tmp2,tmp3,tmp4,tmp5,lines = self.objextra.viz(time,1)
 
     return time,box,atoms,bonds,tris,lines
-  
+
   # --------------------------------------------------------------------
 
   def findtime(self,n):
@@ -1115,7 +1115,7 @@ class dump:
   def extra(self,arg):
 
     # data object, grab bonds statically
-    
+
     if type(arg) is types.InstanceType and ".data" in str(arg.__class__):
       self.bondflag = 0
       try:
@@ -1132,7 +1132,7 @@ class dump:
         raise StandardError,"could not extract bonds from data object"
 
     # cdata object, grab tris and lines statically
-    
+
     elif type(arg) is types.InstanceType and ".cdata" in str(arg.__class__):
       self.triflag = self.lineflag = 0
       try:
@@ -1147,32 +1147,32 @@ class dump:
         raise StandardError,"could not extract tris/lines from cdata object"
 
     # mdump object, grab tris dynamically
-    
+
     elif type(arg) is types.InstanceType and ".mdump" in str(arg.__class__):
       self.triflag = 2
       self.objextra = arg
 
     # bdump object, grab bonds dynamically
-    
+
     elif type(arg) is types.InstanceType and ".bdump" in str(arg.__class__):
       self.bondflag = 2
       self.objextra = arg
 
     # ldump object, grab lines dynamically
-    
+
     elif type(arg) is types.InstanceType and ".ldump" in str(arg.__class__):
       self.lineflag = 2
       self.objextra = arg
 
     # tdump object, grab tris dynamically
-    
+
     elif type(arg) is types.InstanceType and ".tdump" in str(arg.__class__):
       self.triflag = 2
       self.objextra = arg
 
     else:
       raise StandardError,"unrecognized argument to dump.extra()"
-      
+
   # --------------------------------------------------------------------
 
   def compare_atom(self,a,b):
@@ -1181,7 +1181,7 @@ class dump:
     elif a[0] > b[0]:
       return 1
     else:
-      return 0  
+      return 0
 
 # --------------------------------------------------------------------
 # one snapshot
@@ -1196,7 +1196,7 @@ class tselect:
 
   def __init__(self,data):
     self.data = data
-    
+
   # --------------------------------------------------------------------
 
   def all(self):
@@ -1243,7 +1243,7 @@ class tselect:
       data.nselect -= 1
     data.aselect.all()
     print "%d snapshots selected out of %d" % (data.nselect,data.nsnaps)
-  
+
   # --------------------------------------------------------------------
 
   def test(self,teststr):
@@ -1289,7 +1289,7 @@ class aselect:
     data = self.data
 
     # replace all $var with snap.atoms references and compile test string
-    
+
     pattern = "\$\w*"
     list = re.findall(pattern,teststr)
     for item in list:
diff --git a/tools/python/pizza/gnu.py b/tools/python/pizza/gnu.py
index f6f0167330..d99ab3811d 100644
--- a/tools/python/pizza/gnu.py
+++ b/tools/python/pizza/gnu.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) 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 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # gnu tool
@@ -11,12 +11,12 @@
 oneline = "Create plots via GnuPlot plotting program"
 
 docstr = """
-g = gnu()		       start up GnuPlot
-g.stop()		       shut down GnuPlot process
-    
+g = gnu()                      start up GnuPlot
+g.stop()                       shut down GnuPlot process
+
 g.plot(a)                      plot vector A against linear index
-g.plot(a,b)	 	       plot B against A
-g.plot(a,b,c,d,...)	       plot B against A, D against C, etc
+g.plot(a,b)                    plot B against A
+g.plot(a,b,c,d,...)            plot B against A, D against C, etc
 g.mplot(M,N,S,"file",a,b,...)  multiple plots saved to file0000.eps, etc
 
   each plot argument can be a tuple, list, or Numeric/NumPy vector
@@ -29,21 +29,21 @@ g.mplot(M,N,S,"file",a,b,...)  multiple plots saved to file0000.eps, etc
 
 g("plot 'file.dat' using 2:3 with lines")      execute string in GnuPlot
 
-g.enter()	   	                enter GnuPlot shell
+g.enter()                               enter GnuPlot shell
 gnuplot> plot sin(x) with lines         type commands directly to GnuPlot
-gnuplot> exit, quit	      	        exit GnuPlot shell
-    
+gnuplot> exit, quit                     exit GnuPlot shell
+
 g.export("data",range(100),a,...)       create file with columns of numbers
 
   all vectors must be of equal length
   could plot from file with GnuPlot command: plot 'data' using 1:2 with lines
 
-g.select(N)  	               figure N becomes the current plot
-  
+g.select(N)                    figure N becomes the current plot
+
   subsequent commands apply to this plot
 
-g.hide(N)  	               delete window for figure N
-g.save("file")	               save current plot as file.eps
+g.hide(N)                      delete window for figure N
+g.save("file")                 save current plot as file.eps
 
 Set attributes for current plot:
 
@@ -94,7 +94,7 @@ except: PIZZA_GNUTERM = "x11"
 # Class definition
 
 class gnu:
-  
+
   # --------------------------------------------------------------------
 
   def __init__(self):
@@ -102,7 +102,7 @@ class gnu:
     self.file = "tmp.gnu"
     self.figures = []
     self.select(1)
-              
+
   # --------------------------------------------------------------------
 
   def stop(self):
@@ -114,7 +114,7 @@ class gnu:
   def __call__(self,command):
     self.GNUPLOT.write(command + '\n')
     self.GNUPLOT.flush()
-    
+
   # --------------------------------------------------------------------
 
   def enter(self):
@@ -152,7 +152,7 @@ class gnu:
         if i: partial_vecs.append(vec[:i])
         else: partial_vecs.append([0])
       self.plot(*partial_vecs)
-      
+
       if n < 10:     newfile = file + "000" + str(n)
       elif n < 100:  newfile = file + "00" + str(n)
       elif n < 1000: newfile = file + "0" + str(n)
@@ -160,7 +160,7 @@ class gnu:
 
       self.save(newfile)
       n += 1
-  
+
   # --------------------------------------------------------------------
   # write list of equal-length vectors to filename
 
@@ -201,7 +201,7 @@ class gnu:
   # do not continue until plot file is written out
   #   else script could go forward and change data file
   #   use tmp.done as semaphore to indicate plot is finished
-  
+
   def save(self,file):
     self.__call__("set terminal postscript enhanced solid lw 2 color portrait")
     cmd = "set output '%s.eps'" % file
@@ -212,7 +212,7 @@ class gnu:
     while not os.path.exists("tmp.done"): continue
     self.__call__("set output")
     self.select(self.current)
-  
+
   # --------------------------------------------------------------------
   # restore default attributes by creating a new fig object
 
@@ -221,7 +221,7 @@ class gnu:
     fig.ncurves = self.figures[self.current-1].ncurves
     self.figures[self.current-1] = fig
     self.draw()
-  
+
   # --------------------------------------------------------------------
 
   def aspect(self,value):
@@ -245,12 +245,12 @@ class gnu:
     else:
       self.figures[self.current-1].ylimit = (values[0],values[1])
     self.draw()
-    	    
+
   # --------------------------------------------------------------------
 
   def label(self,x,y,text):
     self.figures[self.current-1].labels.append((x,y,text))
-    self.figures[self.current-1].nlabels += 1  	    
+    self.figures[self.current-1].nlabels += 1
     self.draw()
 
   # --------------------------------------------------------------------
@@ -259,7 +259,7 @@ class gnu:
     self.figures[self.current-1].nlabel = 0
     self.figures[self.current-1].labels = []
     self.draw()
-      
+
   # --------------------------------------------------------------------
 
   def title(self,*strings):
@@ -276,13 +276,13 @@ class gnu:
   def xtitle(self,label):
     self.figures[self.current-1].xtitle = label
     self.draw()
-    
+
   # --------------------------------------------------------------------
 
   def ytitle(self,label):
     self.figures[self.current-1].ytitle = label
     self.draw()
-    
+
   # --------------------------------------------------------------------
 
   def xlog(self):
@@ -291,7 +291,7 @@ class gnu:
     else:
       self.figures[self.current-1].xlog = 1
     self.draw()
- 
+
   # --------------------------------------------------------------------
 
   def ylog(self):
@@ -300,7 +300,7 @@ class gnu:
     else:
       self.figures[self.current-1].ylog = 1
     self.draw()
-  
+
   # --------------------------------------------------------------------
 
   def curve(self,num,color):
@@ -316,10 +316,10 @@ class gnu:
   def draw(self):
     fig = self.figures[self.current-1]
     if not fig.ncurves: return
-    
+
     cmd = 'set size ratio ' + str(1.0/float(fig.aspect))
     self.__call__(cmd)
-      
+
     cmd = 'set title ' + '"' + fig.title + '"'
     self.__call__(cmd)
     cmd = 'set xlabel ' + '"' + fig.xtitle + '"'
@@ -331,11 +331,11 @@ class gnu:
     else: self.__call__("unset logscale x")
     if fig.ylog: self.__call__("set logscale y")
     else: self.__call__("unset logscale y")
-    if fig.xlimit: 
+    if fig.xlimit:
       cmd = 'set xr [' + str(fig.xlimit[0]) + ':' + str(fig.xlimit[1]) + ']'
       self.__call__(cmd)
     else: self.__call__("set xr [*:*]")
-    if fig.ylimit: 
+    if fig.ylimit:
       cmd = 'set yr [' + str(fig.ylimit[0]) + ':' + str(fig.ylimit[1]) + ']'
       self.__call__(cmd)
     else: self.__call__("set yr [*:*]")
@@ -365,7 +365,7 @@ class figure:
 
   def __init__(self):
     self.ncurves = 0
-    self.colors  = []    
+    self.colors  = []
     self.title   = ""
     self.xtitle  = ""
     self.ytitle  = ""
diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index aeca1d8d82..a255af2030 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) 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 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # log tool
@@ -28,7 +28,7 @@ nvec = l.nvec                        # of vectors of thermo info
 nlen = l.nlen                        length of each vectors
 names = l.names                      list of vector names
 t,pe,... = l.get("Time","KE",...)    return one or more vectors of values
-l.write("file.txt")	 	     write all vectors to a file
+l.write("file.txt")                  write all vectors to a file
 l.write("file.txt","Time","PE",...)  write listed vectors to a file
 
   get and write allow abbreviated (uniquely) vector names
@@ -89,7 +89,7 @@ class log:
 
   # --------------------------------------------------------------------
   # read all thermo from all files
-  
+
   def read_all(self):
     self.read_header(self.flist[0])
     if self.nvec == 0: raise StandardError,"log file has no values"
@@ -100,7 +100,7 @@ class log:
     print
 
     # sort entries by timestep, cull duplicates
-    
+
     self.data.sort(self.compare)
     self.cull()
     self.nlen = len(self.data)
@@ -133,9 +133,9 @@ class log:
       else:
         count = 0
         for i in range(self.nvec):
-	  if self.names[i].find(key) == 0:
-	    count += 1
-	    index = i
+          if self.names[i].find(key) == 0:
+            count += 1
+            index = i
         if count == 1:
           map.append(index)
         else:
@@ -161,9 +161,9 @@ class log:
         else:
           count = 0
           for i in range(self.nvec):
-	    if self.names[i].find(key) == 0:
-	      count += 1
-	      index = i
+            if self.names[i].find(key) == 0:
+              count += 1
+              index = i
           if count == 1:
             map.append(index)
           else:
@@ -226,7 +226,7 @@ class log:
       keywords.insert(0,"Step")
       i = 0
       for keyword in keywords:
-	self.names.append(keyword)
+        self.names.append(keyword)
         self.ptr[keyword] = i
         i += 1
 
@@ -236,7 +236,7 @@ class log:
       line = txt[s1:s2]
       words = line.split()
       for i in range(len(words)):
-	self.names.append(words[i])
+        self.names.append(words[i])
         self.ptr[words[i]] = i
 
     self.nvec = len(self.names)
@@ -275,43 +275,43 @@ class log:
 
       if s1 >= 0 and s2 >= 0 and s1 < s2:    # found s1,s2 with s1 before s2
         if self.style == 2:
-	  s1 = txt.find("\n",s1) + 1
+          s1 = txt.find("\n",s1) + 1
       elif s1 >= 0 and s2 >= 0 and s2 < s1:  # found s1,s2 with s2 before s1
         s1 = 0
       elif s1 == -1 and s2 >= 0:             # found s2, but no s1
-	last = 1
+        last = 1
         s1 = 0
       elif s1 >= 0 and s2 == -1:             # found s1, but no s2
         last = 1
         if self.style == 1:
           s2 = txt.rfind("\n--",s1) + 1
         else:
-	  s1 = txt.find("\n",s1) + 1
+          s1 = txt.find("\n",s1) + 1
           s2 = txt.rfind("\n",s1) + 1
-	eof -= len(txt) - s2
+        eof -= len(txt) - s2
       elif s1 == -1 and s2 == -1:            # found neither
                                              # could be end-of-file section
-					     # or entire read was one chunk
+                                             # or entire read was one chunk
 
         if txt.find("Loop time of",start) == start:   # end of file, so exit
-	  eof -= len(txt) - start                     # reset eof to "Loop"
-	  break
+          eof -= len(txt) - start                     # reset eof to "Loop"
+          break
 
-	last = 1                                      # entire read is a chunk
+        last = 1                                      # entire read is a chunk
         s1 = 0
         if self.style == 1:
           s2 = txt.rfind("\n--",s1) + 1
         else:
           s2 = txt.rfind("\n",s1) + 1
-	eof -= len(txt) - s2
-	if s1 == s2: break
+        eof -= len(txt) - s2
+        if s1 == s2: break
 
       chunk = txt[s1:s2-1]
       start = s2
 
       # split chunk into entries
       # parse each entry for numeric fields, append to data
-  
+
       if self.style == 1:
         sections = chunk.split("\n--")
         pat1 = re.compile("Step\s*(\S*)\s")
diff --git a/tools/python/pizza/pdbfile.py b/tools/python/pizza/pdbfile.py
index 1713ada043..9b2238cbd6 100644
--- a/tools/python/pizza/pdbfile.py
+++ b/tools/python/pizza/pdbfile.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) 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 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # pdb tool
@@ -22,7 +22,7 @@ p = pdbfile("3CRO",d)       read in single PDB file with snapshot data
     if only one 4-char file specified and it is not found,
       it will be downloaded from http://www.rcsb.org as 3CRO.pdb
   d arg is object with atom coordinates (dump, data)
-  
+
 p.one()                     write all output as one big PDB file to tmp.pdb
 p.one("mine")               write to mine.pdb
 p.many()                    write one PDB file per snapshot: tmp0000.pdb, ...
@@ -36,7 +36,7 @@ p.single(N,"new")           write as new.pdb
     if one file in str arg and d: one new PDB file per snapshot
       using input PDB file as template
     multiple input PDB files with a d is not allowed
-    
+
 index,time,flag = p.iterator(0)
 index,time,flag = p.iterator(1)
 
@@ -87,7 +87,7 @@ class pdbfile:
 
     # flist = full list of all PDB input file names
     # append .pdb if needed
-    
+
     if filestr:
       list = filestr.split()
       flist = []
@@ -107,7 +107,7 @@ class pdbfile:
       raise StandardError, "no input PDB file(s)"
 
     # grab PDB file from http://rcsb.org if not a local file
-    
+
     if len(self.files) == 1 and len(self.files[0]) == 8:
       try:
         open(self.files[0],'r').close()
@@ -117,7 +117,7 @@ class pdbfile:
         urllib.urlretrieve(fetchstr,self.files[0])
 
     if self.data and len(self.files): self.read_template(self.files[0])
-      
+
   # --------------------------------------------------------------------
   # write a single large PDB file for concatenating all input data or files
   # if data exists:
@@ -135,7 +135,7 @@ class pdbfile:
     f = open(file,'w')
 
     # use template PDB file with each snapshot
-    
+
     if self.data:
       n = flag = 0
       while 1:
@@ -153,7 +153,7 @@ class pdbfile:
         print >>f,"END"
         print file,
         sys.stdout.flush()
-        
+
     f.close()
     print "\nwrote %d datasets to %s in PDB format" % (n,file)
 
@@ -189,7 +189,7 @@ class pdbfile:
         f = open(file,'w')
         self.convert(f,which)
         f.close()
-        
+
         print time,
         sys.stdout.flush()
         n += 1
@@ -206,13 +206,13 @@ class pdbfile:
         else:
           file = root + str(n)
         file += ".pdb"
-        
+
         f = open(file,'w')
         f.write(open(infile,'r').read())
         f.close()
         print file,
         sys.stdout.flush()
-        
+
         n += 1
 
     print "\nwrote %d datasets to %s*.pdb in PDB format" % (n,root)
@@ -239,7 +239,7 @@ class pdbfile:
       self.convert(f,which)
     else:
       f.write(open(self.files[time],'r').read())
-      
+
     f.close()
 
   # --------------------------------------------------------------------
@@ -258,8 +258,8 @@ class pdbfile:
 
   # --------------------------------------------------------------------
   # read a PDB file and store ATOM lines
-  
-  def read_template(self,file):  
+
+  def read_template(self,file):
     lines = open(file,'r').readlines()
     self.atomlines = {}
     for line in lines:
diff --git a/tools/python/pizza/xyz.py b/tools/python/pizza/xyz.py
index 66699ab5fa..92b681540a 100644
--- a/tools/python/pizza/xyz.py
+++ b/tools/python/pizza/xyz.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) 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 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # xyz tool
@@ -11,14 +11,14 @@
 oneline = "Convert LAMMPS snapshots to XYZ format"
 
 docstr = """
-x = xyz(d)		d = object containing atom coords (dump, data)
+x = xyz(d)              d = object containing atom coords (dump, data)
 
 x.one()                 write all snapshots to tmp.xyz
 x.one("new")            write all snapshots to new.xyz
 x.many()                write snapshots to tmp0000.xyz, tmp0001.xyz, etc
 x.many("new")           write snapshots to new0000.xyz, new0001.xyz, etc
-x.single(N)             write snapshot for timestep N to tmp.xyz 
-x.single(N,"file")      write snapshot for timestep N to file.xyz 
+x.single(N)             write snapshot for timestep N to tmp.xyz
+x.single(N,"file")      write snapshot for timestep N to file.xyz
 """
 
 # History
@@ -41,7 +41,7 @@ class xyz:
 
   def __init__(self,data):
     self.data = data
-   
+
   # --------------------------------------------------------------------
 
   def one(self,*args):
@@ -61,14 +61,14 @@ class xyz:
       for atom in atoms:
         itype = int(atom[1])
         print >>f,itype,atom[2],atom[3],atom[4]
-      
+
       print time,
       sys.stdout.flush()
       n += 1
-      
+
     f.close()
     print "\nwrote %d snapshots to %s in XYZ format" % (n,file)
-      
+
   # --------------------------------------------------------------------
 
   def many(self,*args):
@@ -80,7 +80,7 @@ class xyz:
       which,time,flag = self.data.iterator(flag)
       if flag == -1: break
       time,box,atoms,bonds,tris,lines = self.data.viz(which)
-      
+
       if n < 10:
         file = root + "000" + str(n)
       elif n < 100:
@@ -88,7 +88,7 @@ class xyz:
       elif n < 1000:
         file = root + "0" + str(n)
       else:
-        file = root + str(n)  
+        file = root + str(n)
       file += ".xyz"
       f = open(file,"w")
       print >>f,len(atoms)
@@ -100,9 +100,9 @@ class xyz:
       sys.stdout.flush()
       f.close()
       n += 1
-  
+
     print "\nwrote %s snapshots in XYZ format" % n
-  
+
   # --------------------------------------------------------------------
 
   def single(self,time,*args):

From 5c74782c8499c975123ee70d8dc4a886537309c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 11:54:24 -0400
Subject: [PATCH 147/237] step version for next patch release

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

diff --git a/doc/lammps.1 b/doc/lammps.1
index ac19749dd6..f332a8a549 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "7 August 2019" "2019-08-07"
+.TH LAMMPS "19 September 2019" "2019-09-19"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index c63137ef6f..95f1ffe4bb 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="7 Aug 2019 version">
+<META NAME="docnumber" CONTENT="19 Sep 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-7 Aug 2019 version :c,h2
+19 Sep 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 7387a3a1a4..d9dcc6de0f 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "7 Aug 2019"
+#define LAMMPS_VERSION "19 Sep 2019"

From 415698d57045dce227c820c665a823329709caa6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 13:53:54 -0400
Subject: [PATCH 148/237] update examples/README

---
 examples/README | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/examples/README b/examples/README
index 46148aea8b..68a2317ffc 100644
--- a/examples/README
+++ b/examples/README
@@ -99,12 +99,11 @@ pour:     pouring of granular particles into a 3d box, then chute flow
 prd:      parallel replica dynamics of vacancy diffusion in bulk Si
 python:   use of PYTHON package to invoke Python code from input script
 qeq:      use of QEQ package for charge equilibration
-reax:     RDX and TATB models using the ReaxFF
+reax:     RDX and TATB and several other models using ReaxFF
 rigid:    rigid bodies modeled as independent or coupled
 shear:    sideways shear applied to 2d solid, with and without a void
-snap:     use of SNAP potential for Ta
+snap:     examples for using several bundled SNAP potentials
 srd:      stochastic rotation dynamics (SRD) particles as solvent
-snap:     NVE dynamics for BCC tantalum crystal using SNAP potential
 steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom
 streitz:  Streitz-Mintmire potential for Al2O3
 tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si

From 95f59f5bf198e65aed91e93a0dbcd1f852354a9a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 13:58:30 -0400
Subject: [PATCH 149/237] cosmetic changes

---
 doc/src/fix_bond_react.txt | 16 +++++++++-------
 1 file changed, 9 insertions(+), 7 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index ff5c14c1bd..4f4506944f 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -412,8 +412,8 @@ These is 1 quantity for each react argument:
 
 (1) cumulative # of reactions occurred :ul
 
-No parameter of this fix can be used with the {start/stop} keywords of
-the "run"_run.html command.  This fix is not invoked during "energy
+No parameter of this fix can be used with the {start/stop} keywords
+of the "run"_run.html command.  This fix is not invoked during "energy
 minimization"_minimize.html.
 
 When fix bond/react is 'unfixed,' all internally-created groups are
@@ -423,18 +423,20 @@ all other fixes that use any group created by fix bond/react.
 [Restrictions:]
 
 This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the "Build
-package"_Build_package.html doc page for more info.
+LAMMPS was built with that package.  See the
+"Build package"_Build_package.html doc page for more info.
 
 [Related commands:]
 
-"fix bond/create"_fix_bond_create.html, "fix
-bond/break"_fix_bond_break.html, "fix bond/swap"_fix_bond_swap.html,
+"fix bond/create"_fix_bond_create.html,
+"fix bond/break"_fix_bond_break.html,
+"fix bond/swap"_fix_bond_swap.html,
 "dump local"_dump.html, "special_bonds"_special_bonds.html
 
 [Default:]
 
-The option defaults are stabilization = no, prob = 1.0, stabilize_steps = 60, update_edges = none
+The option defaults are stabilization = no, prob = 1.0, stabilize_steps = 60,
+update_edges = none
 
 :line
 

From 077647b4e2a58be582ac8c9da3cb75f688a71c05 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 14:54:48 -0400
Subject: [PATCH 150/237] whitespace cleanup

---
 doc/src/fix_controller.txt | 1 -
 doc/src/fix_rigid_meso.txt | 2 +-
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/doc/src/fix_controller.txt b/doc/src/fix_controller.txt
index 7458f1bcfa..45eb646b8e 100644
--- a/doc/src/fix_controller.txt
+++ b/doc/src/fix_controller.txt
@@ -31,7 +31,6 @@ cvar = name of control variable :l
 
 [Examples:]
 
-		
 fix 1 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol
 fix 1 all controller 100 0.2 0.5 0 100.0 v_pxxwall 1.01325 xwall
 fix 1 all controller 10000 0.2 0.5 0 2000 v_avpe -3.785 tcontrol :pre
diff --git a/doc/src/fix_rigid_meso.txt b/doc/src/fix_rigid_meso.txt
index 0819fdb2fb..a9c68b2c04 100644
--- a/doc/src/fix_rigid_meso.txt
+++ b/doc/src/fix_rigid_meso.txt
@@ -44,7 +44,7 @@ fix 1 rods      rigid/meso molecule
 fix 1 spheres   rigid/meso single force 1 off off on
 fix 1 particles rigid/meso molecule force 1*5 off off off force 6*10 off off on
 fix 2 spheres   rigid/meso group 3 sphere1 sphere2 sphere3 torque * off off off  :pre
-	
+
 [Description:]
 
 Treat one or more sets of mesoscopic SPH/SDPD particles as independent

From b7d9337da4e3e9370584eb7f360e7490c9a6786a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 15:13:53 -0400
Subject: [PATCH 151/237] remove a tab

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

diff --git a/doc/src/pair_granular.txt b/doc/src/pair_granular.txt
index f16cd9fe0b..d46bea2343 100644
--- a/doc/src/pair_granular.txt
+++ b/doc/src/pair_granular.txt
@@ -790,4 +790,4 @@ alternative contact force models during inelastic collisions. Powder
 Technology, 233, 30-46.
 
 :link(WaltonPC)
-[(Otis R. Walton)] Walton, O.R., Personal Communication	
+[(Otis R. Walton)] Walton, O.R., Personal Communication

From 3fd43224b3615b310c3d435657e9b15b2b9d622f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 15:17:52 -0400
Subject: [PATCH 152/237] update comments in example inputs

---
 examples/snap/in.snap.Mo_Chen             | 14 +++++++-------
 examples/snap/in.snap.Ta06A               | 12 ++++++------
 examples/snap/in.snap.W.2940              | 14 +++++++-------
 examples/snap/in.snap.WBe.PRB2019         | 18 +++++++++---------
 examples/snap/in.snap.hybrid.WSNAP.HePair | 20 ++++++++++----------
 5 files changed, 39 insertions(+), 39 deletions(-)

diff --git a/examples/snap/in.snap.Mo_Chen b/examples/snap/in.snap.Mo_Chen
index 007bce2462..bb9fb0900d 100644
--- a/examples/snap/in.snap.Mo_Chen
+++ b/examples/snap/in.snap.Mo_Chen
@@ -1,11 +1,11 @@
-# Demonstrate SNAP Ta potential
+# Demonstrate SNAP Mo potential
 
 # Initialize simulation
 
 variable nsteps index 100
 variable nrep equal 4
 variable a equal 3.160
-units		metal
+units           metal
 
 # generate the box and atom positions using a BCC lattice
 
@@ -13,12 +13,12 @@ variable nx equal ${nrep}
 variable ny equal ${nrep}
 variable nz equal ${nrep}
 
-boundary	p p p
+boundary        p p p
 
 lattice         bcc $a
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
 
 mass 1 183.84
 
@@ -28,7 +28,7 @@ include Mo_Chen_PRM2017.snap
 
 # Setup output
 
-thermo		10
+thermo          10
 thermo_modify norm yes
 
 # Set up NVE run
diff --git a/examples/snap/in.snap.Ta06A b/examples/snap/in.snap.Ta06A
index 38a24b8c06..0ca5275e97 100644
--- a/examples/snap/in.snap.Ta06A
+++ b/examples/snap/in.snap.Ta06A
@@ -5,7 +5,7 @@
 variable nsteps index 100
 variable nrep equal 4
 variable a equal 3.316
-units		metal
+units           metal
 
 # generate the box and atom positions using a BCC lattice
 
@@ -13,12 +13,12 @@ variable nx equal ${nrep}
 variable ny equal ${nrep}
 variable nz equal ${nrep}
 
-boundary	p p p
+boundary        p p p
 
 lattice         bcc $a
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
 
 mass 1 180.88
 
@@ -28,7 +28,7 @@ include Ta06A.snap
 
 # Setup output
 
-thermo		10
+thermo          10
 thermo_modify norm yes
 
 # Set up NVE run
diff --git a/examples/snap/in.snap.W.2940 b/examples/snap/in.snap.W.2940
index e1abf861e6..7e59b5198e 100644
--- a/examples/snap/in.snap.W.2940
+++ b/examples/snap/in.snap.W.2940
@@ -1,11 +1,11 @@
-# Demonstrate SNAP Ta potential
+# Demonstrate SNAP W potential
 
 # Initialize simulation
 
 variable nsteps index 100
 variable nrep equal 4
 variable a equal 3.1803
-units		metal
+units           metal
 
 # generate the box and atom positions using a BCC lattice
 
@@ -13,12 +13,12 @@ variable nx equal ${nrep}
 variable ny equal ${nrep}
 variable nz equal ${nrep}
 
-boundary	p p p
+boundary        p p p
 
 lattice         bcc $a
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	1 box
-create_atoms	1 box
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
 
 mass 1 183.84
 
@@ -28,7 +28,7 @@ include W_2940_2017_2.snap
 
 # Setup output
 
-thermo		10
+thermo          10
 thermo_modify norm yes
 
 # Set up NVE run
diff --git a/examples/snap/in.snap.WBe.PRB2019 b/examples/snap/in.snap.WBe.PRB2019
index 1e25bbb6a6..6b342ea56f 100644
--- a/examples/snap/in.snap.WBe.PRB2019
+++ b/examples/snap/in.snap.WBe.PRB2019
@@ -5,7 +5,7 @@
 variable nsteps index 100
 variable nrep equal 4
 variable a equal 3.1803
-units		metal
+units           metal
 
 # generate the box and atom positions using a BCC lattice
 
@@ -13,25 +13,25 @@ variable nx equal ${nrep}
 variable ny equal ${nrep}
 variable nz equal ${nrep}
 
-boundary	p p p
+boundary        p p p
 
 lattice         bcc $a
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	2 box
-create_atoms	1 box
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      2 box
+create_atoms    1 box
 mass 1 183.84
 mass 2 9.012182
 
-set	group all type/fraction 2 0.05 3590153 # Change 5% of W to He
-group	tungsten 	 type 1
-group	beryllium	 type 2
+set     group all type/fraction 2 0.05 3590153 # Change 5% of W to He
+group   tungsten         type 1
+group   beryllium        type 2
 # choose potential
 
 include WBe_Wood_PRB2019.snap
 
 # Setup output
 
-thermo		10
+thermo          10
 thermo_modify norm yes
 
 # Set up NVE run
diff --git a/examples/snap/in.snap.hybrid.WSNAP.HePair b/examples/snap/in.snap.hybrid.WSNAP.HePair
index 1f16fa64a2..1092c28119 100644
--- a/examples/snap/in.snap.hybrid.WSNAP.HePair
+++ b/examples/snap/in.snap.hybrid.WSNAP.HePair
@@ -1,11 +1,11 @@
-# Demonstrate SNAP Ta potential
+# Demonstrate SNAP W with tabulated He-He and W-He using hybrid pair style
 
 # Initialize simulation
 
 variable nsteps index 100
 variable nrep equal 4
 variable a equal 3.1803
-units		metal
+units           metal
 
 # generate the box and atom positions using a BCC lattice
 
@@ -13,25 +13,25 @@ variable nx equal ${nrep}
 variable ny equal ${nrep}
 variable nz equal ${nrep}
 
-boundary	p p p
+boundary        p p p
 
 lattice         bcc $a
-region		box block 0 ${nx} 0 ${ny} 0 ${nz}
-create_box	2 box
-create_atoms	1 box
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      2 box
+create_atoms    1 box
 mass 1 183.84
 mass 2 4.0026
 
-set	group all type/fraction 2 0.05 3590153 # Change 5% of W to He
-group	tungsten type 1
-group	helium	type 2
+set     group all type/fraction 2 0.05 3590153 # Change 5% of W to He
+group   tungsten type 1
+group   helium  type 2
 # choose potential
 
 include W_2940_2017_2_He_JW2013.snap
 
 # Setup output
 
-thermo		10
+thermo          10
 thermo_modify norm yes
 
 # Set up NVE run

From d7a87929161ff7ef499ce90df18b9d1a14c92c7e Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Thu, 19 Sep 2019 14:23:58 -0600
Subject: [PATCH 153/237] cmake: allow to build against an external libkokkos

---
 cmake/Modules/Packages/KOKKOS.cmake | 28 +++++++++++++++++-----------
 1 file changed, 17 insertions(+), 11 deletions(-)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index cc1e051629..d0f67243cf 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -1,15 +1,21 @@
 if(PKG_KOKKOS)
-  set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
-  set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
-  add_definitions(-DLMP_KOKKOS)
-  add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
-
-  set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
-                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
-                          ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
-                          ${LAMMPS_LIB_KOKKOS_BIN_DIR})
-  include_directories(${Kokkos_INCLUDE_DIRS})
-  list(APPEND LAMMPS_LINK_LIBS kokkos)
+  option(EXTERNAL_KOKKOS "Build against external kokkos library")
+  if(EXTERNAL_KOKKOS)
+    find_package(Kokkos REQUIRED)
+    list(APPEND LAMMPS_LINK_LIBS Kokkos::kokkos)
+  else()
+    set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
+    set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
+    add_definitions(-DLMP_KOKKOS)
+    add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
+  
+    set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
+                            ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
+                            ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
+                            ${LAMMPS_LIB_KOKKOS_BIN_DIR})
+    include_directories(${Kokkos_INCLUDE_DIRS})
+    list(APPEND LAMMPS_LINK_LIBS kokkos)
+  endif()
 
   set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
   set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp

From cf1c31cd3d8212fcd01af201043e3d02f9a2b961 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Fri, 20 Sep 2019 14:42:04 -0700
Subject: [PATCH 154/237] Added third order, added documentation, took out
 extraneous lines, added documentation figures.

---
 doc/src/JPG/dynamical_matrix_dynmat.jpg       | Bin 0 -> 17099 bytes
 .../JPG/dynamical_matrix_force_constant.jpg   | Bin 0 -> 19836 bytes
 doc/src/JPG/dynamical_matrix_phonons.jpg      | Bin 0 -> 26387 bytes
 doc/src/JPG/third_order_force_constant.png    | Bin 0 -> 24223 bytes
 doc/src/dynamical_matrix.txt                  |  25 +-
 doc/src/third_order.txt                       |  62 ++
 src/USER-PHONON/Install.sh                    |   2 +
 src/USER-PHONON/dynamical_matrix.cpp          |   9 +-
 src/USER-PHONON/third_order.cpp               | 573 ++++++++++++++++++
 src/USER-PHONON/third_order.h                 |  76 +++
 10 files changed, 735 insertions(+), 12 deletions(-)
 create mode 100644 doc/src/JPG/dynamical_matrix_dynmat.jpg
 create mode 100644 doc/src/JPG/dynamical_matrix_force_constant.jpg
 create mode 100644 doc/src/JPG/dynamical_matrix_phonons.jpg
 create mode 100644 doc/src/JPG/third_order_force_constant.png
 create mode 100644 doc/src/third_order.txt
 create mode 100644 src/USER-PHONON/third_order.cpp
 create mode 100644 src/USER-PHONON/third_order.h

diff --git a/doc/src/JPG/dynamical_matrix_dynmat.jpg b/doc/src/JPG/dynamical_matrix_dynmat.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..6c6adae72c2205d646c490036c1e64483334483c
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diff --git a/doc/src/JPG/third_order_force_constant.png b/doc/src/JPG/third_order_force_constant.png
new file mode 100644
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zWr~RCJW#6<nZAKT0pVj2X_|lil{tRQ-3NX+CVrq0nolsE*i6IypvU6_c;ZbD{zQa+
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literal 0
HcmV?d00001

diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt
index 6291bdec52..1dd206ade7 100644
--- a/doc/src/dynamical_matrix.txt
+++ b/doc/src/dynamical_matrix.txt
@@ -30,14 +30,29 @@ dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes :pre
 
 [Description:]
 
-Calculate the dynamical matrix of the selected group.
+Calculate the dynamical matrix by finite difference of the selected group,
+
+:c,image(JPG/dynamical_matrix_dynmat.jpg)
+
+where D is the dynamical matrix and Phi is the force constant matrix defined by
+
+:c,image(JPG/dynamical_matrix_force_constant.jpg).
+
+The output for the dynamical matrix is printed three elements at a time. The
+three elements are the three beta elements for a respective i/alpha/j combination. 
+Each line is printed in order of j increasing first, alpha second, and i last.
+
+If the style eskm is selected, the dynamical matrix will be in units of inverse squared
+femtoseconds. These units will then conveniently leave frequencies in THz, where
+frequencies, represented as omega, can be calculated from
+
+:c, image(Eqs/dynamical_matrix_phonons.jpg)
 
 [Restrictions:]
 
-The command collects the entire dynamical matrix a single MPI rank,
-so the memory requirements can be very significant for large systems.
-
-This command assumes a periodic system.
+The command collects an array of nine times the number of atoms in a group
+on every single MPI rank, so the memory requirements can be very significant
+for large systems.
 
 This command is part of the USER-PHONON package.  It is only enabled if
 LAMMPS was built with that package.  See the "Build
diff --git a/doc/src/third_order.txt b/doc/src/third_order.txt
new file mode 100644
index 0000000000..00fc67fabf
--- /dev/null
+++ b/doc/src/third_order.txt
@@ -0,0 +1,62 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+third_order command :h3
+
+[Syntax:]
+
+third_order group-ID style delta args keyword value ... :pre
+
+group-ID = ID of group of atoms to displace :ulb,l
+style = {regular} or {ballistico} :l
+delta = finite different displacement length (distance units) :l
+one or more keyword/arg pairs may be appended :l
+  keyword = {file} or {binary}
+    {file} name = name of output file for the third order tensor
+    {binary} arg = {yes} or {no} or {gzip} :pre
+:ule
+
+[Examples:]
+
+third_order 1 regular 0.000001
+third_order 1 ballistico 0.000001
+third_order 3 regular 0.00004 file third_order.dat
+third_order 5 ballistico 0.00000001 file third_order.dat binary yes :pre
+
+[Description:]
+
+Calculate the third order force constant tensor by finite difference of the selected group,
+
+:c,image(JPG/third_order_force_constant.png))
+
+where Phi is the third order force constant tensor.
+
+The output of the command is the tensor, three elements at a time. The
+three elements correspond to the three gamma elements for a specific i/alpha/j/beta/k.
+The initial five numbers are i, alpha, j, beta, and k respectively. 
+
+If the style ballistico is selected, the tensor will be of the energy units system 
+10 J/mol. These units conform to eskm style from the dynamical_matrix command, which
+will provide ease for operations using both dynamical matrices with third order tensors.
+
+[Restrictions:]
+
+The command collects a 9 times the number of atoms in the group on every single MPI rank,
+so the memory requirements can be very significant for large systems.
+
+This command is part of the USER-PHONON package.  It is only enabled if
+LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"fix phonon"_fix_phonon.html "dynamical_matrix"_dynamical_matrix.html
+
+[Default:]
+
+The default settings are file = "third_order.dat", binary = no  
diff --git a/src/USER-PHONON/Install.sh b/src/USER-PHONON/Install.sh
index 26104b45cf..a73f529cfa 100755
--- a/src/USER-PHONON/Install.sh
+++ b/src/USER-PHONON/Install.sh
@@ -42,3 +42,5 @@ action fix_phonon.cpp fft3d_wrap.h
 action fix_phonon.h fft3d_wrap.h
 action dynamical_matrix.cpp
 action dynamical_matrix.h
+action third_order.cpp
+action third_order.h
diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index 559ef4c36f..fe266fba76 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -66,11 +66,6 @@ void DynamicalMatrix::setup()
     domain->image_check();
     domain->box_too_small_check();
     neighbor->build(1);
-    neighbor->ncalls = 0;
-    neighbor->every = 2;                       // build every this many steps
-    neighbor->delay = 1;
-    neighbor->ago = 0;
-    neighbor->ndanger = 0;
 
     // compute all forces
     external_force_clear = 0;
@@ -273,7 +268,7 @@ void DynamicalMatrix::calculateMatrix()
         local_idx = atom->map(i);
         if (gm[i-1] < 0)
             continue;
-        for (bigint alpha=0; alpha<3; alpha++){
+        for (int alpha=0; alpha<3; alpha++){
             displace_atom(local_idx, alpha, 1);
             update_force();
             for (bigint j=1; j<=natoms; j++){
@@ -291,7 +286,7 @@ void DynamicalMatrix::calculateMatrix()
                 local_jdx = atom->map(j);
                 if (local_idx >= 0 && local_jdx >= 0 && local_jdx < nlocal
                     && gm[j-1] >= 0){
-                    for (bigint beta=0; beta<3; beta++){
+                    for (int beta=0; beta<3; beta++){
                         if (atom->rmass_flag == 1)
                             imass = sqrt(m[local_idx] * m[local_jdx]);
                         else
diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
new file mode 100644
index 0000000000..7a3e9a4b51
--- /dev/null
+++ b/src/USER-PHONON/third_order.cpp
@@ -0,0 +1,573 @@
+//
+// Created by charlie sievers on 7/5/18.
+//
+
+
+#include <mpi.h>
+#include <cstdlib>
+#include "third_order.h"
+#include "atom.h"
+#include "complex"
+#include "domain.h"
+#include "comm.h"
+#include "group.h"
+#include "force.h"
+#include "memory.h"
+#include "math_extra.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
+#include "kspace.h"
+#include "update.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "timer.h"
+#include "finish.h"
+#include <algorithm>
+
+
+using namespace LAMMPS_NS;
+enum{REGULAR,BALLISTICO};
+
+/* ---------------------------------------------------------------------- */
+
+ThirdOrder::ThirdOrder(LAMMPS *lmp) : Pointers(lmp), fp(NULL)
+{
+    external_force_clear = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ThirdOrder::~ThirdOrder()
+{
+    if (fp && me == 0) fclose(fp);
+    fp = NULL;
+    memory->destroy(groupmap);
+}
+
+/* ----------------------------------------------------------------------
+   setup without output or one-time post-init setup
+   flag = 0 = just force calculation
+   flag = 1 = reneighbor and force calculation
+------------------------------------------------------------------------- */
+
+void ThirdOrder::setup()
+{
+    // setup domain, communication and neighboring
+    // acquire ghosts
+    // build neighbor lists
+    if (triclinic) domain->x2lamda(atom->nlocal);
+    domain->pbc();
+    domain->reset_box();
+    comm->setup();
+    if (neighbor->style) neighbor->setup_bins();
+    comm->exchange();
+    comm->borders();
+    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+    domain->image_check();
+    domain->box_too_small_check();
+    neighbor->build(1);
+
+    // compute all forces
+    external_force_clear = 0;
+    eflag=0;
+    vflag=0;
+    update_force();
+
+    if (gcount == atom->natoms)
+        for (bigint i=0; i<atom->natoms; i++)
+            groupmap[i] = i;
+    else
+        create_groupmap();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ThirdOrder::command(int narg, char **arg)
+{
+    MPI_Comm_rank(world,&me);
+
+    if (domain->box_exist == 0)
+        error->all(FLERR,"Dynamical_matrix command before simulation box is defined");
+    if (narg < 2) error->all(FLERR,"Illegal dynamical_matrix command");
+
+    lmp->init();
+
+    // orthogonal vs triclinic simulation box
+
+    triclinic = domain->triclinic;
+
+    if (force->pair && force->pair->compute_flag) pair_compute_flag = 1;
+    else pair_compute_flag = 0;
+    if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
+    else kspace_compute_flag = 0;
+
+    // group and style
+
+    igroup = group->find(arg[0]);
+    if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
+    groupbit = group->bitmask[igroup];
+    gcount = group->count(igroup);
+    dynlen = (gcount)*3;
+    memory->create(groupmap,atom->natoms,"total_group_map:totalgm");
+    update->setupflag = 1;
+
+    int style = -1;
+    if (strcmp(arg[1],"regular") == 0) style = REGULAR;
+    else if (strcmp(arg[1],"ballistico") == 0) style = BALLISTICO;
+    else error->all(FLERR,"Illegal Dynamical Matrix command");
+
+    // set option defaults
+
+    binaryflag = 0;
+    scaleflag = 0;
+    compressed = 0;
+    file_flag = 0;
+    file_opened = 0;
+    conversion = 1;
+
+    // read options from end of input line
+    if (style == REGULAR) options(narg-3,&arg[3]);  //COME BACK
+    else if (style == BALLISTICO) options(narg-3,&arg[3]); //COME BACK
+    else if (comm->me == 0 && screen) fprintf(screen,"Illegal Dynamical Matrix command\n");
+    del = force->numeric(FLERR, arg[2]);
+
+    if (atom->map_style == 0)
+        error->all(FLERR,"Dynamical_matrix command requires an atom map, see atom_modify");
+
+    // move atoms by 3-vector or specified variable(s)
+
+    if (style == REGULAR) {
+        setup();
+        timer->init();
+        timer->barrier_start();
+        calculateMatrix();
+        timer->barrier_stop();
+    }
+
+    if (style == BALLISTICO) {
+        setup();
+        convert_units(update->unit_style);
+        conversion = conv_energy/conv_distance/conv_distance;
+        timer->init();
+        timer->barrier_start();
+        calculateMatrix();
+        timer->barrier_stop();
+    }
+
+    Finish finish(lmp);
+    finish.end(1);
+}
+
+/* ----------------------------------------------------------------------
+   parse optional parameters
+------------------------------------------------------------------------- */
+
+void ThirdOrder::options(int narg, char **arg)
+{
+    if (narg < 0) error->all(FLERR,"Illegal dynamical_matrix command");
+    int iarg = 0;
+    const char *filename = "third_order.dat";
+    std::stringstream fss;
+
+    while (iarg < narg) {
+        if (strcmp(arg[iarg],"file") == 0) {
+            if (iarg+2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
+            fss << arg[iarg + 1];
+            filename = fss.str().c_str();
+            file_flag = 1;
+            iarg += 2;
+        }
+        else if (strcmp(arg[iarg],"binary") == 0) {
+            if (iarg + 2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
+            if (strcmp(arg[iarg+1],"gzip") == 0) {
+                compressed = 1;
+            }
+            else if (strcmp(arg[iarg+1],"yes") == 0) {
+                binaryflag = 1;
+            }
+            iarg += 2;
+        } else error->all(FLERR,"Illegal dynamical_matrix command");
+    }
+    if (file_flag == 1 and me == 0) {
+        openfile(filename);
+    }
+}
+
+/* ----------------------------------------------------------------------
+   generic opening of a file
+   ASCII or binary or gzipped
+   some derived classes override this function
+------------------------------------------------------------------------- */
+
+void ThirdOrder::openfile(const char* filename)
+{
+    // if file already opened, return
+    if (file_opened) return;
+
+    if (compressed) {
+#ifdef LAMMPS_GZIP
+        char gzip[128];
+    sprintf(gzip,"gzip -6 > %s",filename);
+#ifdef _WIN32
+    fp = _popen(gzip,"wb");
+#else
+    fp = popen(gzip,"w");
+#endif
+#else
+        error->one(FLERR,"Cannot open gzipped file");
+#endif
+    } else if (binaryflag) {
+        fp = fopen(filename,"wb");
+    } else {
+        fp = fopen(filename,"w");
+    }
+
+    if (fp == NULL) error->one(FLERR,"Cannot open dump file");
+
+    file_opened = 1;
+}
+
+/* ----------------------------------------------------------------------
+   create dynamical matrix
+------------------------------------------------------------------------- */
+
+void ThirdOrder::calculateMatrix()
+{
+    int local_idx; // local index
+    int local_jdx; // second local index
+    int local_kdx; // third local index
+    int nlocal = atom->nlocal;
+    bigint natoms = atom->natoms;
+    bigint *gm = groupmap;
+    double **f = atom->f;
+
+    double *dynmat = new double[3*dynlen];
+    double *fdynmat = new double[3*dynlen];
+    memset(&dynmat[0],0,dynlen*sizeof(double));
+    memset(&fdynmat[0],0,dynlen*sizeof(double));
+
+    if (comm->me == 0 && screen) {
+        fprintf(screen,"Calculating Third Order ...\n");
+        fprintf(screen,"  Total # of atoms = " BIGINT_FORMAT "\n", natoms);
+        fprintf(screen,"  Atoms in group = " BIGINT_FORMAT "\n", gcount);
+        fprintf(screen,"  Total third order elements = " BIGINT_FORMAT "\n", (dynlen*dynlen*dynlen) );
+    }
+
+    update->nsteps = 0;
+    int prog = 0;
+    for (bigint i=1; i<=natoms; i++){
+        local_idx = atom->map(i);
+        for (int alpha=0; alpha<3; alpha++){
+            for (bigint j=1; j<=natoms; j++){
+                local_jdx = atom->map(j);
+                for (int beta=0; beta<3; beta++){
+                    displace_atom(local_idx, alpha, 1);
+                    displace_atom(local_jdx, beta, 1);
+                    update_force();
+                    for (bigint k=1; k<=natoms; k++){
+                        local_kdx = atom->map(k);
+                        for (int gamma=0; gamma<3; gamma++){
+                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                                && local_kdx < nlocal) {
+                                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
+                            }
+                        }
+                    }
+                    displace_atom(local_jdx, beta, -2);
+                    update_force();
+                    for (bigint k=1; k<=natoms; k++){
+                        local_kdx = atom->map(k);
+                        for (int gamma=0; gamma<3; gamma++){
+                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                                && local_kdx < nlocal) {
+                                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
+                            }
+                        }
+                    }
+                    displace_atom(local_jdx, beta, 1);
+                    displace_atom(local_idx,alpha,-2);
+                    displace_atom(local_jdx, beta, 1);
+                    update_force();
+                    for (bigint k=1; k<=natoms; k++){
+                        local_kdx = atom->map(k);
+                        for (int gamma=0; gamma<3; gamma++){
+                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                                && local_kdx < nlocal) {
+                                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
+                            }
+                        }
+                    }
+                    displace_atom(local_jdx, beta, -2);
+                    update_force();
+                    for (bigint k=1; k<=natoms; k++){
+                        local_kdx = atom->map(k);
+                        for (int gamma=0; gamma<3; gamma++){
+                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                                && local_kdx < nlocal) {
+                                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
+                                dynmat[gm[k-1]*3+gamma] /= (4 * del * del);
+                            }
+                        }
+                    }
+                    displace_atom(local_jdx, beta, 1);
+                    displace_atom(local_idx, alpha, 1);
+                    MPI_Reduce(dynmat,fdynmat,3*dynlen,MPI_DOUBLE,MPI_SUM,0,world);
+                    if (me == 0){
+                        writeMatrix(fdynmat, gm[i-1], alpha, gm[j-1], beta);
+                    }
+                    memset(&dynmat[0],0,dynlen*sizeof(double));
+                }
+            }
+        }
+        if (comm->me == 0 && screen) {
+            int p = 10 * gm[i-1] / gcount;
+            if (p > prog) {
+                prog = p;
+                fprintf(screen," %d%%",p*10);
+                fflush(screen);
+            }
+        }
+    }
+
+    delete [] dynmat;
+    delete [] fdynmat;
+
+    if (screen && me ==0 ) fprintf(screen,"Finished Calculating Third Order Tensor\n");
+
+}
+
+/* ----------------------------------------------------------------------
+   write dynamical matrix
+------------------------------------------------------------------------- */
+
+void ThirdOrder::writeMatrix(double *dynmat, bigint i, int a, bigint j, int b)
+{
+    if (me != 0)
+        return;
+
+    double norm;
+    if (!binaryflag && fp) {
+        clearerr(fp);
+        for (int k = 0; k < gcount; k++){
+            norm = pow(dynmat[k*3], 2)+
+                pow(dynmat[k*3+1], 2)+
+                pow(dynmat[k*3+2], 2);
+            if (norm > 1.0e-16)
+                fprintf(fp,
+                        "%llu %d %llu %d %llu %7.8f %7.8f %7.8f\n",
+                        i+1, a + 1, j+1, b + 1, groupmap[k]+1,
+                        dynmat[k*3] * conversion,
+                        dynmat[k*3+1] * conversion,
+                        dynmat[k*3+2] * conversion);
+        }
+    }
+    else if (binaryflag && fp){
+        clearerr(fp);
+        fwrite(&dynmat[0], sizeof(double), dynlen, fp);
+    }
+    if (ferror(fp)) error->one(FLERR,"Error writing to file");
+
+}
+
+/* ----------------------------------------------------------------------
+  Displace atoms
+   ---------------------------------------------------------------------- */
+
+void ThirdOrder::displace_atom(int local_idx, int direction, int magnitude)
+{
+    if (local_idx < 0) return;
+
+    double **x = atom->x;
+    int *sametag = atom->sametag;
+    int j = local_idx;
+
+    x[local_idx][direction] += del*magnitude;
+
+    while (sametag[j] >= 0){
+        j = sametag[j];
+        x[j][direction] += del*magnitude;
+    }
+}
+
+/* ----------------------------------------------------------------------
+   evaluate potential energy and forces
+   may migrate atoms due to reneighboring
+   return new energy, which should include nextra_global dof
+   return negative gradient stored in atom->f
+   return negative gradient for nextra_global dof in fextra
+------------------------------------------------------------------------- */
+
+void ThirdOrder::update_force()
+{
+    force_clear();
+
+    if (pair_compute_flag) {
+        force->pair->compute(eflag,vflag);
+        timer->stamp(Timer::PAIR);
+    }
+    if (atom->molecular) {
+        if (force->bond) force->bond->compute(eflag,vflag);
+        if (force->angle) force->angle->compute(eflag,vflag);
+        if (force->dihedral) force->dihedral->compute(eflag,vflag);
+        if (force->improper) force->improper->compute(eflag,vflag);
+        timer->stamp(Timer::BOND);
+    }
+    if (kspace_compute_flag) {
+        force->kspace->compute(eflag,vflag);
+        timer->stamp(Timer::KSPACE);
+    }
+    if (force->newton) {
+        comm->reverse_comm();
+        timer->stamp(Timer::COMM);
+    }
+    ++ update->nsteps;
+}
+
+/* ----------------------------------------------------------------------
+   clear force on own & ghost atoms
+   clear other arrays as needed
+------------------------------------------------------------------------- */
+
+void ThirdOrder::force_clear()
+{
+    if (external_force_clear) return;
+
+    // clear global force array
+    // if either newton flag is set, also include ghosts
+
+    size_t nbytes = sizeof(double) * atom->nlocal;
+    if (force->newton) nbytes += sizeof(double) * atom->nghost;
+
+    if (nbytes) {
+        memset(&atom->f[0][0],0,3*nbytes);
+    }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ThirdOrder::convert_units(const char *style)
+{
+    // physical constants from:
+    // http://physics.nist.gov/cuu/Constants/Table/allascii.txt
+    // using thermochemical calorie = 4.184 J
+
+    if (strcmp(style,"lj") == 0) {
+        error->all(FLERR,"Conversion Not Set");
+        //conversion = 1; // lj -> 10 J/mol
+
+    } else if (strcmp(style,"real") == 0) {
+        conv_energy = 418.4; // kcal/mol -> 10 J/mol
+        conv_mass = 1; // g/mol -> g/mol
+        conv_distance = 1; // angstrom -> angstrom
+
+    } else if (strcmp(style,"metal") == 0) {
+        conv_energy = 9648.5; // eV -> 10 J/mol
+        conv_mass = 1; // g/mol -> g/mol
+        conv_distance = 1; // angstrom -> angstrom
+
+    } else if (strcmp(style,"si") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
+        conv_energy = 6.022E22; // J -> 10 J/mol
+        conv_mass = 6.022E26; // kg -> g/mol
+        conv_distance = 1E-10; // meter -> angstrom
+
+    } else if (strcmp(style,"cgs") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
+        conv_energy = 6.022E12; // Erg -> 10 J/mol
+        conv_mass = 6.022E23; // g -> g/mol
+        conv_distance = 1E-7; // centimeter -> angstrom
+
+    } else if (strcmp(style,"electron") == 0) {
+        conv_energy = 262550; // Hartree -> 10 J/mol
+        conv_mass = 1; // amu -> g/mol
+        conv_distance = 0.529177249; // bohr -> angstrom
+
+    } else if (strcmp(style,"micro") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
+        conv_energy = 6.022E10; // picogram-micrometer^2/microsecond^2 -> 10 J/mol
+        conv_mass = 6.022E11; // pg -> g/mol
+        conv_distance = 1E-4; // micrometer -> angstrom
+
+    } else if (strcmp(style,"nano") == 0) {
+        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
+        conv_energy = 6.022E4; // attogram-nanometer^2/nanosecond^2 -> 10 J/mol
+        conv_mass = 6.022E5; // ag -> g/mol
+        conv_distance = 0.1; // angstrom -> angstrom
+
+    } else error->all(FLERR,"Units Type Conversion Not Found");
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ThirdOrder::create_groupmap()
+{
+    //Create a group map which maps atom order onto group
+    // groupmap[global atom index-1] = output column/row
+
+    int local_idx; // local index
+    int gid = 0; //group index
+    int nlocal = atom->nlocal;
+    int *mask = atom->mask;
+    bigint natoms = atom->natoms;
+    int *recv = new int[comm->nprocs];
+    int *displs = new int[comm->nprocs];
+    bigint *temp_groupmap = new bigint[natoms];
+
+    //find number of local atoms in the group (final_gid)
+    for (bigint i=1; i<=natoms; i++){
+        local_idx = atom->map(i);
+        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit)
+            gid += 1; // gid at the end of loop is final_Gid
+    }
+    //create an array of length final_gid
+    bigint *sub_groupmap = new bigint[gid];
+
+    gid = 0;
+    //create a map between global atom id and group atom id for each proc
+    for (bigint i=1; i<=natoms; i++){
+        local_idx = atom->map(i);
+        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){
+            sub_groupmap[gid] = i;
+            gid += 1;
+        }
+    }
+
+    //populate arrays for Allgatherv
+    for (int i=0; i<comm->nprocs; i++){
+        recv[i] = 0;
+    }
+    recv[comm->me] = gid;
+    MPI_Allreduce(recv,displs,comm->nprocs,MPI_INT,MPI_SUM,world);
+    for (int i=0; i<comm->nprocs; i++){
+        recv[i]=displs[i];
+        if (i>0) displs[i] = displs[i-1]+recv[i-1];
+        else displs[i] = 0;
+    }
+
+    //combine subgroup maps into total temporary groupmap
+    MPI_Allgatherv(sub_groupmap,gid,MPI_LMP_BIGINT,temp_groupmap,recv,displs,MPI_LMP_BIGINT,world);
+    std::sort(temp_groupmap,temp_groupmap+gcount);
+
+    //populate member groupmap based on temp groupmap
+    bigint j = 0;
+    for (bigint i=1; i<=natoms; i++){
+        // flag groupmap contents that are in temp_groupmap
+        if (j < gcount && i == temp_groupmap[j])
+            groupmap[i-1] = j++;
+        else
+            groupmap[i-1] = -1;
+    }
+
+    //free that memory!
+    delete[] recv;
+    delete[] displs;
+    delete[] sub_groupmap;
+    delete[] temp_groupmap;
+}
diff --git a/src/USER-PHONON/third_order.h b/src/USER-PHONON/third_order.h
new file mode 100644
index 0000000000..0123d62fa9
--- /dev/null
+++ b/src/USER-PHONON/third_order.h
@@ -0,0 +1,76 @@
+//
+// Created by charlie sievers on 7/5/18.
+//
+
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(third_order,ThirdOrder)
+
+#else
+
+#ifndef LMP_THIRD_ORDER_H
+#define LMP_THIRD_ORDER_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+    class ThirdOrder : protected Pointers {
+    public:
+        ThirdOrder(class LAMMPS *);
+        virtual ~ThirdOrder();
+        void command(int, char **);
+        void setup();
+
+    protected:
+        int eflag,vflag;            // flags for energy/virial computation
+        int external_force_clear;   // clear forces locally or externally
+
+
+        int triclinic;              // 0 if domain is orthog, 1 if triclinic
+        int pairflag;
+
+        int pair_compute_flag;            // 0 if pair->compute is skipped
+        int kspace_compute_flag;          // 0 if kspace->compute is skipped
+
+        int nvec;                   // local atomic dof = length of xvec
+
+        void update_force();
+        void force_clear();
+        virtual void openfile(const char* filename);
+
+
+    private:
+        void options(int, char **);
+        void create_groupmap();
+        void calculateMatrix();
+        void convert_units(const char *style);
+        void displace_atom(int local_idx, int direction, int magnitude);
+        void writeMatrix(double *, bigint, int, bigint, int);
+
+        double conversion;
+        double conv_energy;
+        double conv_distance;
+        double conv_mass;
+        double del;
+        int igroup,groupbit;
+        bigint dynlen;
+        int scaleflag;
+        int me;
+        bigint gcount;  // number of atoms in group
+        bigint *groupmap;
+
+        int compressed;            // 1 if dump file is written compressed, 0 no
+        int binaryflag;            // 1 if dump file is written binary, 0 no
+        int file_opened;           // 1 if openfile method has been called, 0 no
+        int file_flag;             // 1 custom file name, 0 dynmat.dat
+
+        FILE *fp;
+    };
+}
+
+
+#endif //LMP_THIRD_ORDER_H
+#endif
+

From 74d6e528089f965369bcc1c206fce70a2b9158db Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Fri, 20 Sep 2019 15:51:05 -0700
Subject: [PATCH 155/237] Fixed compilation issues

---
 src/USER-PHONON/third_order.cpp | 23 ++++++++++++-----------
 1 file changed, 12 insertions(+), 11 deletions(-)

diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
index 7a3e9a4b51..1e1b2ebf71 100644
--- a/src/USER-PHONON/third_order.cpp
+++ b/src/USER-PHONON/third_order.cpp
@@ -2,18 +2,17 @@
 // Created by charlie sievers on 7/5/18.
 //
 
-
 #include <mpi.h>
-#include <cstdlib>
+#include <cmath>
+#include <cstring>
 #include "third_order.h"
 #include "atom.h"
-#include "complex"
 #include "domain.h"
 #include "comm.h"
+#include "error.h"
 #include "group.h"
 #include "force.h"
 #include "memory.h"
-#include "math_extra.h"
 #include "bond.h"
 #include "angle.h"
 #include "dihedral.h"
@@ -25,6 +24,8 @@
 #include "timer.h"
 #include "finish.h"
 #include <algorithm>
+#include "complex"
+
 
 
 using namespace LAMMPS_NS;
@@ -89,8 +90,8 @@ void ThirdOrder::command(int narg, char **arg)
     MPI_Comm_rank(world,&me);
 
     if (domain->box_exist == 0)
-        error->all(FLERR,"Dynamical_matrix command before simulation box is defined");
-    if (narg < 2) error->all(FLERR,"Illegal dynamical_matrix command");
+        error->all(FLERR,"third_order command before simulation box is defined");
+    if (narg < 2) error->all(FLERR,"Illegal third_order command");
 
     lmp->init();
 
@@ -134,7 +135,7 @@ void ThirdOrder::command(int narg, char **arg)
     del = force->numeric(FLERR, arg[2]);
 
     if (atom->map_style == 0)
-        error->all(FLERR,"Dynamical_matrix command requires an atom map, see atom_modify");
+        error->all(FLERR,"third_order command requires an atom map, see atom_modify");
 
     // move atoms by 3-vector or specified variable(s)
 
@@ -166,21 +167,21 @@ void ThirdOrder::command(int narg, char **arg)
 
 void ThirdOrder::options(int narg, char **arg)
 {
-    if (narg < 0) error->all(FLERR,"Illegal dynamical_matrix command");
+    if (narg < 0) error->all(FLERR,"Illegal third_order command");
     int iarg = 0;
     const char *filename = "third_order.dat";
     std::stringstream fss;
 
     while (iarg < narg) {
         if (strcmp(arg[iarg],"file") == 0) {
-            if (iarg+2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
+            if (iarg+2 > narg) error->all(FLERR, "Illegal third_order command");
             fss << arg[iarg + 1];
             filename = fss.str().c_str();
             file_flag = 1;
             iarg += 2;
         }
         else if (strcmp(arg[iarg],"binary") == 0) {
-            if (iarg + 2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
+            if (iarg + 2 > narg) error->all(FLERR, "Illegal third_order command");
             if (strcmp(arg[iarg+1],"gzip") == 0) {
                 compressed = 1;
             }
@@ -188,7 +189,7 @@ void ThirdOrder::options(int narg, char **arg)
                 binaryflag = 1;
             }
             iarg += 2;
-        } else error->all(FLERR,"Illegal dynamical_matrix command");
+        } else error->all(FLERR,"Illegal third_order command");
     }
     if (file_flag == 1 and me == 0) {
         openfile(filename);

From 2da6083df20f0fda2c5e2b6ae97306ad014cbeaa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 Sep 2019 11:47:19 -0400
Subject: [PATCH 156/237] fully integrate third_order command into manual and
 READMEs

---
 doc/src/Commands_all.txt     | 1 +
 doc/src/Packages_details.txt | 8 +++++---
 doc/src/commands_list.txt    | 1 +
 doc/src/lammps.book          | 1 +
 src/USER-PHONON/README       | 6 +++---
 5 files changed, 11 insertions(+), 6 deletions(-)

diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt
index d0d7657c07..ecd21e42e7 100644
--- a/doc/src/Commands_all.txt
+++ b/doc/src/Commands_all.txt
@@ -124,6 +124,7 @@ An alphabetic list of all general LAMMPS commands.
 "thermo"_thermo.html,
 "thermo_modify"_thermo_modify.html,
 "thermo_style"_thermo_style.html,
+"third_order"_third_order.html,
 "timer"_timer.html,
 "timestep"_timestep.html,
 "uncompute"_uncompute.html,
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index eead133add..fc30c045cf 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -1746,11 +1746,12 @@ USER-PHONON package :link(PKG-USER-PHONON),h4
 A "fix phonon"_fix_phonon.html command that calculates dynamical
 matrices, which can then be used to compute phonon dispersion
 relations, directly from molecular dynamics simulations.
-And a "dynamical_matrix" command to compute the dynamical matrix
-from finite differences.
+And a "dynamical_matrix"_dynamical_matrix.html as well as a
+"third_order"_third_order.html command to compute the dynamical matrix
+and third order tensor from finite differences.
 
 [Authors:] Ling-Ti Kong (Shanghai Jiao Tong University) for "fix phonon"
-and Charlie Sievers (UC Davis) for "dynamical_matrix"
+and Charlie Sievers (UC Davis) for "dynamical_matrix" and "third_order"
 
 
 [Supporting info:]
@@ -1759,6 +1760,7 @@ src/USER-PHONON: filenames -> commands
 src/USER-PHONON/README
 "fix phonon"_fix_phonon.html
 "dynamical_matrix"_dynamical_matrix.html
+"third_order"_third_order.html
 examples/USER/phonon :ul
 
 :line
diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt
index a5c9b568ed..714aedefed 100644
--- a/doc/src/commands_list.txt
+++ b/doc/src/commands_list.txt
@@ -108,6 +108,7 @@ Commands :h1
    thermo
    thermo_modify
    thermo_style
+   third_order
    timer
    timestep
    uncompute
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 9868c8f299..eec7520fdc 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -217,6 +217,7 @@ temper_npt.html
 thermo.html
 thermo_modify.html
 thermo_style.html
+third_order.html
 timer.html
 timestep.html
 uncompute.html
diff --git a/src/USER-PHONON/README b/src/USER-PHONON/README
index b554eacd5e..d5ed666c0c 100644
--- a/src/USER-PHONON/README
+++ b/src/USER-PHONON/README
@@ -3,11 +3,11 @@ matrices from finite temperature MD simulations, which can then be
 used to compute phonon dispersion relations, directly from molecular
 dynamics simulations.
 
-It also contains a command to compute the dynamical matrix at
-pre-optimized positions through finite differences.
+It also contains commands to compute the dynamical matrix and third
+order tensor at pre-optimized positions through finite differences.
 
 See the doc page for the fix phonon command or the dynamical_matrix
-command for detailed usage instructions.
+or third_order commands for detailed usage instructions.
 
 Use of this package requires building LAMMPS with FFT suppport, as
 described in doc/Section_start.html.

From 03de73f66f5c9a3a5b47ce5b2dbf3330efe0eddc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 Sep 2019 11:54:26 -0400
Subject: [PATCH 157/237] rename "ballistico" keyword to "eskm" to match
 dynamical_matrix

---
 doc/src/third_order.txt         | 16 ++++++++--------
 src/USER-PHONON/third_order.cpp |  2 +-
 2 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/doc/src/third_order.txt b/doc/src/third_order.txt
index 00fc67fabf..9636ec830e 100644
--- a/doc/src/third_order.txt
+++ b/doc/src/third_order.txt
@@ -13,7 +13,7 @@ third_order command :h3
 third_order group-ID style delta args keyword value ... :pre
 
 group-ID = ID of group of atoms to displace :ulb,l
-style = {regular} or {ballistico} :l
+style = {regular} or {eskm} :l
 delta = finite different displacement length (distance units) :l
 one or more keyword/arg pairs may be appended :l
   keyword = {file} or {binary}
@@ -24,9 +24,9 @@ one or more keyword/arg pairs may be appended :l
 [Examples:]
 
 third_order 1 regular 0.000001
-third_order 1 ballistico 0.000001
+third_order 1 eskm 0.000001
 third_order 3 regular 0.00004 file third_order.dat
-third_order 5 ballistico 0.00000001 file third_order.dat binary yes :pre
+third_order 5 eskm 0.00000001 file third_order.dat binary yes :pre
 
 [Description:]
 
@@ -38,11 +38,11 @@ where Phi is the third order force constant tensor.
 
 The output of the command is the tensor, three elements at a time. The
 three elements correspond to the three gamma elements for a specific i/alpha/j/beta/k.
-The initial five numbers are i, alpha, j, beta, and k respectively. 
+The initial five numbers are i, alpha, j, beta, and k respectively.
 
-If the style ballistico is selected, the tensor will be of the energy units system 
-10 J/mol. These units conform to eskm style from the dynamical_matrix command, which
-will provide ease for operations using both dynamical matrices with third order tensors.
+If the style eskm is selected, the tensor will be using energy units of 10 J/mol.
+These units conform to eskm style from the dynamical_matrix command, which
+will simplify operations using dynamical matrices with third order tensors.
 
 [Restrictions:]
 
@@ -59,4 +59,4 @@ package"_Build_package.html doc page for more info.
 
 [Default:]
 
-The default settings are file = "third_order.dat", binary = no  
+The default settings are file = "third_order.dat", binary = no
diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
index 1e1b2ebf71..4b884e00d7 100644
--- a/src/USER-PHONON/third_order.cpp
+++ b/src/USER-PHONON/third_order.cpp
@@ -116,7 +116,7 @@ void ThirdOrder::command(int narg, char **arg)
 
     int style = -1;
     if (strcmp(arg[1],"regular") == 0) style = REGULAR;
-    else if (strcmp(arg[1],"ballistico") == 0) style = BALLISTICO;
+    else if (strcmp(arg[1],"eskm") == 0) style = BALLISTICO;
     else error->all(FLERR,"Illegal Dynamical Matrix command");
 
     // set option defaults

From fddc164d5b8529e6544574631d42dee8e3a8e94d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 Sep 2019 11:54:46 -0400
Subject: [PATCH 158/237] register a couple more false positives to clear doc
 test

---
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index fd4612bf78..da0bbc47d4 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -780,6 +780,7 @@ erotate
 Ertas
 ervel
 Espanol
+eskm
 esu
 esub
 esw
@@ -2125,6 +2126,7 @@ ph
 Phillpot
 phiphi
 phonon
+phonons
 phophorous
 phosphide
 Phs

From 0abbc590065ef1a298a38c3020d927e4943e20ac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 23 Sep 2019 12:11:34 -0400
Subject: [PATCH 159/237] multiple changes to integrate into LAMMPS more
 smoothly

- indentation at 2 blanks
- use BIGINT_FORMAT consistently
- use MathSpecial::square() instead of pow(x,2)
---
 src/USER-PHONON/third_order.cpp | 759 ++++++++++++++++----------------
 src/USER-PHONON/third_order.h   |  82 ++--
 2 files changed, 421 insertions(+), 420 deletions(-)

diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp
index 4b884e00d7..7764287337 100644
--- a/src/USER-PHONON/third_order.cpp
+++ b/src/USER-PHONON/third_order.cpp
@@ -2,10 +2,10 @@
 // Created by charlie sievers on 7/5/18.
 //
 
+#include "third_order.h"
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
-#include "third_order.h"
 #include "atom.h"
 #include "domain.h"
 #include "comm.h"
@@ -23,28 +23,28 @@
 #include "pair.h"
 #include "timer.h"
 #include "finish.h"
+#include "math_special.h"
 #include <algorithm>
-#include "complex"
-
-
+#include <complex>
 
 using namespace LAMMPS_NS;
+using namespace MathSpecial;
 enum{REGULAR,BALLISTICO};
 
 /* ---------------------------------------------------------------------- */
 
 ThirdOrder::ThirdOrder(LAMMPS *lmp) : Pointers(lmp), fp(NULL)
 {
-    external_force_clear = 1;
+  external_force_clear = 1;
 }
 
 /* ---------------------------------------------------------------------- */
 
 ThirdOrder::~ThirdOrder()
 {
-    if (fp && me == 0) fclose(fp);
-    fp = NULL;
-    memory->destroy(groupmap);
+  if (fp && me == 0) fclose(fp);
+  fp = NULL;
+  memory->destroy(groupmap);
 }
 
 /* ----------------------------------------------------------------------
@@ -55,110 +55,110 @@ ThirdOrder::~ThirdOrder()
 
 void ThirdOrder::setup()
 {
-    // setup domain, communication and neighboring
-    // acquire ghosts
-    // build neighbor lists
-    if (triclinic) domain->x2lamda(atom->nlocal);
-    domain->pbc();
-    domain->reset_box();
-    comm->setup();
-    if (neighbor->style) neighbor->setup_bins();
-    comm->exchange();
-    comm->borders();
-    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
-    domain->image_check();
-    domain->box_too_small_check();
-    neighbor->build(1);
+  // setup domain, communication and neighboring
+  // acquire ghosts
+  // build neighbor lists
+  if (triclinic) domain->x2lamda(atom->nlocal);
+  domain->pbc();
+  domain->reset_box();
+  comm->setup();
+  if (neighbor->style) neighbor->setup_bins();
+  comm->exchange();
+  comm->borders();
+  if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
+  domain->image_check();
+  domain->box_too_small_check();
+  neighbor->build(1);
 
-    // compute all forces
-    external_force_clear = 0;
-    eflag=0;
-    vflag=0;
-    update_force();
+  // compute all forces
+  external_force_clear = 0;
+  eflag=0;
+  vflag=0;
+  update_force();
 
-    if (gcount == atom->natoms)
-        for (bigint i=0; i<atom->natoms; i++)
-            groupmap[i] = i;
-    else
-        create_groupmap();
+  if (gcount == atom->natoms)
+    for (bigint i=0; i<atom->natoms; i++)
+      groupmap[i] = i;
+  else
+    create_groupmap();
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ThirdOrder::command(int narg, char **arg)
 {
-    MPI_Comm_rank(world,&me);
+  MPI_Comm_rank(world,&me);
 
-    if (domain->box_exist == 0)
-        error->all(FLERR,"third_order command before simulation box is defined");
-    if (narg < 2) error->all(FLERR,"Illegal third_order command");
+  if (domain->box_exist == 0)
+    error->all(FLERR,"third_order command before simulation box is defined");
+  if (narg < 2) error->all(FLERR,"Illegal third_order command");
 
-    lmp->init();
+  lmp->init();
 
-    // orthogonal vs triclinic simulation box
+  // orthogonal vs triclinic simulation box
 
-    triclinic = domain->triclinic;
+  triclinic = domain->triclinic;
 
-    if (force->pair && force->pair->compute_flag) pair_compute_flag = 1;
-    else pair_compute_flag = 0;
-    if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
-    else kspace_compute_flag = 0;
+  if (force->pair && force->pair->compute_flag) pair_compute_flag = 1;
+  else pair_compute_flag = 0;
+  if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
+  else kspace_compute_flag = 0;
 
-    // group and style
+  // group and style
 
-    igroup = group->find(arg[0]);
-    if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
-    groupbit = group->bitmask[igroup];
-    gcount = group->count(igroup);
-    dynlen = (gcount)*3;
-    memory->create(groupmap,atom->natoms,"total_group_map:totalgm");
-    update->setupflag = 1;
+  igroup = group->find(arg[0]);
+  if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID");
+  groupbit = group->bitmask[igroup];
+  gcount = group->count(igroup);
+  dynlen = (gcount)*3;
+  memory->create(groupmap,atom->natoms,"total_group_map:totalgm");
+  update->setupflag = 1;
 
-    int style = -1;
-    if (strcmp(arg[1],"regular") == 0) style = REGULAR;
-    else if (strcmp(arg[1],"eskm") == 0) style = BALLISTICO;
-    else error->all(FLERR,"Illegal Dynamical Matrix command");
+  int style = -1;
+  if (strcmp(arg[1],"regular") == 0) style = REGULAR;
+  else if (strcmp(arg[1],"eskm") == 0) style = BALLISTICO;
+  else error->all(FLERR,"Illegal Dynamical Matrix command");
 
-    // set option defaults
+  // set option defaults
 
-    binaryflag = 0;
-    scaleflag = 0;
-    compressed = 0;
-    file_flag = 0;
-    file_opened = 0;
-    conversion = 1;
+  binaryflag = 0;
+  scaleflag = 0;
+  compressed = 0;
+  file_flag = 0;
+  file_opened = 0;
+  conversion = 1;
 
-    // read options from end of input line
-    if (style == REGULAR) options(narg-3,&arg[3]);  //COME BACK
-    else if (style == BALLISTICO) options(narg-3,&arg[3]); //COME BACK
-    else if (comm->me == 0 && screen) fprintf(screen,"Illegal Dynamical Matrix command\n");
-    del = force->numeric(FLERR, arg[2]);
+  // read options from end of input line
+  if (style == REGULAR) options(narg-3,&arg[3]);  //COME BACK
+  else if (style == BALLISTICO) options(narg-3,&arg[3]); //COME BACK
+  else if (comm->me == 0 && screen) fprintf(screen,"Illegal Dynamical Matrix command\n");
+  del = force->numeric(FLERR, arg[2]);
 
-    if (atom->map_style == 0)
-        error->all(FLERR,"third_order command requires an atom map, see atom_modify");
+  if (atom->map_style == 0)
+    error->all(FLERR,"third_order command requires an atom map, see atom_modify");
 
-    // move atoms by 3-vector or specified variable(s)
+  // move atoms by 3-vector or specified variable(s)
 
-    if (style == REGULAR) {
-        setup();
-        timer->init();
-        timer->barrier_start();
-        calculateMatrix();
-        timer->barrier_stop();
-    }
+  if (style == REGULAR) {
+    setup();
+    timer->init();
+    timer->barrier_start();
+    calculateMatrix();
+    timer->barrier_stop();
+  }
 
-    if (style == BALLISTICO) {
-        setup();
-        convert_units(update->unit_style);
-        conversion = conv_energy/conv_distance/conv_distance;
-        timer->init();
-        timer->barrier_start();
-        calculateMatrix();
-        timer->barrier_stop();
-    }
+  if (style == BALLISTICO) {
+    setup();
+    convert_units(update->unit_style);
+    conversion = conv_energy/conv_distance/conv_distance;
+    timer->init();
+    timer->barrier_start();
+    calculateMatrix();
+    timer->barrier_stop();
+  }
 
-    Finish finish(lmp);
-    finish.end(1);
+  Finish finish(lmp);
+  finish.end(1);
 }
 
 /* ----------------------------------------------------------------------
@@ -167,33 +167,31 @@ void ThirdOrder::command(int narg, char **arg)
 
 void ThirdOrder::options(int narg, char **arg)
 {
-    if (narg < 0) error->all(FLERR,"Illegal third_order command");
-    int iarg = 0;
-    const char *filename = "third_order.dat";
-    std::stringstream fss;
+  if (narg < 0) error->all(FLERR,"Illegal third_order command");
+  int iarg = 0;
+  const char *filename = "third_order.dat";
+  std::stringstream fss;
 
-    while (iarg < narg) {
-        if (strcmp(arg[iarg],"file") == 0) {
-            if (iarg+2 > narg) error->all(FLERR, "Illegal third_order command");
-            fss << arg[iarg + 1];
-            filename = fss.str().c_str();
-            file_flag = 1;
-            iarg += 2;
-        }
-        else if (strcmp(arg[iarg],"binary") == 0) {
-            if (iarg + 2 > narg) error->all(FLERR, "Illegal third_order command");
-            if (strcmp(arg[iarg+1],"gzip") == 0) {
-                compressed = 1;
-            }
-            else if (strcmp(arg[iarg+1],"yes") == 0) {
-                binaryflag = 1;
-            }
-            iarg += 2;
-        } else error->all(FLERR,"Illegal third_order command");
-    }
-    if (file_flag == 1 and me == 0) {
-        openfile(filename);
-    }
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"file") == 0) {
+      if (iarg+2 > narg) error->all(FLERR, "Illegal third_order command");
+      fss << arg[iarg + 1];
+      filename = fss.str().c_str();
+      file_flag = 1;
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"binary") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal third_order command");
+      if (strcmp(arg[iarg+1],"gzip") == 0) {
+        compressed = 1;
+      } else if (strcmp(arg[iarg+1],"yes") == 0) {
+        binaryflag = 1;
+      }
+      iarg += 2;
+    } else error->all(FLERR,"Illegal third_order command");
+  }
+  if (file_flag == 1 and me == 0) {
+    openfile(filename);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -204,12 +202,12 @@ void ThirdOrder::options(int narg, char **arg)
 
 void ThirdOrder::openfile(const char* filename)
 {
-    // if file already opened, return
-    if (file_opened) return;
+  // if file already opened, return
+  if (file_opened) return;
 
-    if (compressed) {
+  if (compressed) {
 #ifdef LAMMPS_GZIP
-        char gzip[128];
+    char gzip[128];
     sprintf(gzip,"gzip -6 > %s",filename);
 #ifdef _WIN32
     fp = _popen(gzip,"wb");
@@ -217,17 +215,17 @@ void ThirdOrder::openfile(const char* filename)
     fp = popen(gzip,"w");
 #endif
 #else
-        error->one(FLERR,"Cannot open gzipped file");
+    error->one(FLERR,"Cannot open gzipped file");
 #endif
-    } else if (binaryflag) {
-        fp = fopen(filename,"wb");
-    } else {
-        fp = fopen(filename,"w");
-    }
+  } else if (binaryflag) {
+    fp = fopen(filename,"wb");
+  } else {
+    fp = fopen(filename,"w");
+  }
 
-    if (fp == NULL) error->one(FLERR,"Cannot open dump file");
+  if (fp == NULL) error->one(FLERR,"Cannot open dump file");
 
-    file_opened = 1;
+  file_opened = 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -236,111 +234,112 @@ void ThirdOrder::openfile(const char* filename)
 
 void ThirdOrder::calculateMatrix()
 {
-    int local_idx; // local index
-    int local_jdx; // second local index
-    int local_kdx; // third local index
-    int nlocal = atom->nlocal;
-    bigint natoms = atom->natoms;
-    bigint *gm = groupmap;
-    double **f = atom->f;
+  int local_idx; // local index
+  int local_jdx; // second local index
+  int local_kdx; // third local index
+  int nlocal = atom->nlocal;
+  bigint natoms = atom->natoms;
+  bigint *gm = groupmap;
+  double **f = atom->f;
 
-    double *dynmat = new double[3*dynlen];
-    double *fdynmat = new double[3*dynlen];
-    memset(&dynmat[0],0,dynlen*sizeof(double));
-    memset(&fdynmat[0],0,dynlen*sizeof(double));
+  double *dynmat = new double[3*dynlen];
+  double *fdynmat = new double[3*dynlen];
+  memset(&dynmat[0],0,dynlen*sizeof(double));
+  memset(&fdynmat[0],0,dynlen*sizeof(double));
 
+  if (comm->me == 0 && screen) {
+    fprintf(screen,"Calculating Third Order ...\n");
+    fprintf(screen,"  Total # of atoms = " BIGINT_FORMAT "\n", natoms);
+    fprintf(screen,"  Atoms in group = " BIGINT_FORMAT "\n", gcount);
+    fprintf(screen,"  Total third order elements = "
+            BIGINT_FORMAT "\n", (dynlen*dynlen*dynlen) );
+  }
+
+  update->nsteps = 0;
+  int prog = 0;
+  for (bigint i=1; i<=natoms; i++){
+    local_idx = atom->map(i);
+    for (int alpha=0; alpha<3; alpha++){
+      for (bigint j=1; j<=natoms; j++){
+        local_jdx = atom->map(j);
+        for (int beta=0; beta<3; beta++){
+          displace_atom(local_idx, alpha, 1);
+          displace_atom(local_jdx, beta, 1);
+          update_force();
+          for (bigint k=1; k<=natoms; k++){
+            local_kdx = atom->map(k);
+            for (int gamma=0; gamma<3; gamma++){
+              if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                  && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                  && local_kdx < nlocal) {
+                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
+              }
+            }
+          }
+          displace_atom(local_jdx, beta, -2);
+          update_force();
+          for (bigint k=1; k<=natoms; k++){
+            local_kdx = atom->map(k);
+            for (int gamma=0; gamma<3; gamma++){
+              if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                  && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                  && local_kdx < nlocal) {
+                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
+              }
+            }
+          }
+          displace_atom(local_jdx, beta, 1);
+          displace_atom(local_idx,alpha,-2);
+          displace_atom(local_jdx, beta, 1);
+          update_force();
+          for (bigint k=1; k<=natoms; k++){
+            local_kdx = atom->map(k);
+            for (int gamma=0; gamma<3; gamma++){
+              if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                  && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                  && local_kdx < nlocal) {
+                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
+              }
+            }
+          }
+          displace_atom(local_jdx, beta, -2);
+          update_force();
+          for (bigint k=1; k<=natoms; k++){
+            local_kdx = atom->map(k);
+            for (int gamma=0; gamma<3; gamma++){
+              if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
+                  && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
+                  && local_kdx < nlocal) {
+                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
+                dynmat[gm[k-1]*3+gamma] /= (4 * del * del);
+              }
+            }
+          }
+          displace_atom(local_jdx, beta, 1);
+          displace_atom(local_idx, alpha, 1);
+          MPI_Reduce(dynmat,fdynmat,3*dynlen,MPI_DOUBLE,MPI_SUM,0,world);
+          if (me == 0){
+            writeMatrix(fdynmat, gm[i-1], alpha, gm[j-1], beta);
+          }
+          memset(&dynmat[0],0,dynlen*sizeof(double));
+        }
+      }
+    }
     if (comm->me == 0 && screen) {
-        fprintf(screen,"Calculating Third Order ...\n");
-        fprintf(screen,"  Total # of atoms = " BIGINT_FORMAT "\n", natoms);
-        fprintf(screen,"  Atoms in group = " BIGINT_FORMAT "\n", gcount);
-        fprintf(screen,"  Total third order elements = " BIGINT_FORMAT "\n", (dynlen*dynlen*dynlen) );
+      int p = 10 * gm[i-1] / gcount;
+      if (p > prog) {
+        prog = p;
+        fprintf(screen," %d%%",p*10);
+        fflush(screen);
+      }
     }
+  }
 
-    update->nsteps = 0;
-    int prog = 0;
-    for (bigint i=1; i<=natoms; i++){
-        local_idx = atom->map(i);
-        for (int alpha=0; alpha<3; alpha++){
-            for (bigint j=1; j<=natoms; j++){
-                local_jdx = atom->map(j);
-                for (int beta=0; beta<3; beta++){
-                    displace_atom(local_idx, alpha, 1);
-                    displace_atom(local_jdx, beta, 1);
-                    update_force();
-                    for (bigint k=1; k<=natoms; k++){
-                        local_kdx = atom->map(k);
-                        for (int gamma=0; gamma<3; gamma++){
-                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
-                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
-                                && local_kdx < nlocal) {
-                                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
-                            }
-                        }
-                    }
-                    displace_atom(local_jdx, beta, -2);
-                    update_force();
-                    for (bigint k=1; k<=natoms; k++){
-                        local_kdx = atom->map(k);
-                        for (int gamma=0; gamma<3; gamma++){
-                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
-                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
-                                && local_kdx < nlocal) {
-                                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
-                            }
-                        }
-                    }
-                    displace_atom(local_jdx, beta, 1);
-                    displace_atom(local_idx,alpha,-2);
-                    displace_atom(local_jdx, beta, 1);
-                    update_force();
-                    for (bigint k=1; k<=natoms; k++){
-                        local_kdx = atom->map(k);
-                        for (int gamma=0; gamma<3; gamma++){
-                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
-                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
-                                && local_kdx < nlocal) {
-                                dynmat[gm[k-1]*3+gamma] -= f[local_kdx][gamma];
-                            }
-                        }
-                    }
-                    displace_atom(local_jdx, beta, -2);
-                    update_force();
-                    for (bigint k=1; k<=natoms; k++){
-                        local_kdx = atom->map(k);
-                        for (int gamma=0; gamma<3; gamma++){
-                            if (local_idx >= 0 && local_jdx >= 0 && local_kdx >= 0
-                                && gm[i-1] >= 0 && gm[j-1] >= 0 && gm[k-1] >= 0
-                                && local_kdx < nlocal) {
-                                dynmat[gm[k-1]*3+gamma] += f[local_kdx][gamma];
-                                dynmat[gm[k-1]*3+gamma] /= (4 * del * del);
-                            }
-                        }
-                    }
-                    displace_atom(local_jdx, beta, 1);
-                    displace_atom(local_idx, alpha, 1);
-                    MPI_Reduce(dynmat,fdynmat,3*dynlen,MPI_DOUBLE,MPI_SUM,0,world);
-                    if (me == 0){
-                        writeMatrix(fdynmat, gm[i-1], alpha, gm[j-1], beta);
-                    }
-                    memset(&dynmat[0],0,dynlen*sizeof(double));
-                }
-            }
-        }
-        if (comm->me == 0 && screen) {
-            int p = 10 * gm[i-1] / gcount;
-            if (p > prog) {
-                prog = p;
-                fprintf(screen," %d%%",p*10);
-                fflush(screen);
-            }
-        }
-    }
-
-    delete [] dynmat;
-    delete [] fdynmat;
-
-    if (screen && me ==0 ) fprintf(screen,"Finished Calculating Third Order Tensor\n");
+  delete [] dynmat;
+  delete [] fdynmat;
 
+  if (screen && me ==0 )
+    fprintf(screen,"Finished Calculating Third Order Tensor\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -349,30 +348,30 @@ void ThirdOrder::calculateMatrix()
 
 void ThirdOrder::writeMatrix(double *dynmat, bigint i, int a, bigint j, int b)
 {
-    if (me != 0)
-        return;
+  if (me != 0)
+    return;
 
-    double norm;
-    if (!binaryflag && fp) {
-        clearerr(fp);
-        for (int k = 0; k < gcount; k++){
-            norm = pow(dynmat[k*3], 2)+
-                pow(dynmat[k*3+1], 2)+
-                pow(dynmat[k*3+2], 2);
-            if (norm > 1.0e-16)
-                fprintf(fp,
-                        "%llu %d %llu %d %llu %7.8f %7.8f %7.8f\n",
-                        i+1, a + 1, j+1, b + 1, groupmap[k]+1,
-                        dynmat[k*3] * conversion,
-                        dynmat[k*3+1] * conversion,
-                        dynmat[k*3+2] * conversion);
-        }
+  double norm;
+  if (!binaryflag && fp) {
+    clearerr(fp);
+    for (int k = 0; k < gcount; k++){
+      norm = square(dynmat[k*3])+
+        square(dynmat[k*3+1])+
+        square(dynmat[k*3+2]);
+      if (norm > 1.0e-16)
+        fprintf(fp,
+                BIGINT_FORMAT " %d " BIGINT_FORMAT " %d " BIGINT_FORMAT
+                " %7.8f %7.8f %7.8f\n",
+                i+1, a + 1, j+1, b + 1, groupmap[k]+1,
+                dynmat[k*3] * conversion,
+                dynmat[k*3+1] * conversion,
+                dynmat[k*3+2] * conversion);
     }
-    else if (binaryflag && fp){
-        clearerr(fp);
-        fwrite(&dynmat[0], sizeof(double), dynlen, fp);
-    }
-    if (ferror(fp)) error->one(FLERR,"Error writing to file");
+  } else if (binaryflag && fp){
+    clearerr(fp);
+    fwrite(&dynmat[0], sizeof(double), dynlen, fp);
+  }
+  if (ferror(fp)) error->one(FLERR,"Error writing to file");
 
 }
 
@@ -382,18 +381,18 @@ void ThirdOrder::writeMatrix(double *dynmat, bigint i, int a, bigint j, int b)
 
 void ThirdOrder::displace_atom(int local_idx, int direction, int magnitude)
 {
-    if (local_idx < 0) return;
+  if (local_idx < 0) return;
 
-    double **x = atom->x;
-    int *sametag = atom->sametag;
-    int j = local_idx;
+  double **x = atom->x;
+  int *sametag = atom->sametag;
+  int j = local_idx;
 
-    x[local_idx][direction] += del*magnitude;
+  x[local_idx][direction] += del*magnitude;
 
-    while (sametag[j] >= 0){
-        j = sametag[j];
-        x[j][direction] += del*magnitude;
-    }
+  while (sametag[j] >= 0){
+    j = sametag[j];
+    x[j][direction] += del*magnitude;
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -406,28 +405,28 @@ void ThirdOrder::displace_atom(int local_idx, int direction, int magnitude)
 
 void ThirdOrder::update_force()
 {
-    force_clear();
+  force_clear();
 
-    if (pair_compute_flag) {
-        force->pair->compute(eflag,vflag);
-        timer->stamp(Timer::PAIR);
-    }
-    if (atom->molecular) {
-        if (force->bond) force->bond->compute(eflag,vflag);
-        if (force->angle) force->angle->compute(eflag,vflag);
-        if (force->dihedral) force->dihedral->compute(eflag,vflag);
-        if (force->improper) force->improper->compute(eflag,vflag);
-        timer->stamp(Timer::BOND);
-    }
-    if (kspace_compute_flag) {
-        force->kspace->compute(eflag,vflag);
-        timer->stamp(Timer::KSPACE);
-    }
-    if (force->newton) {
-        comm->reverse_comm();
-        timer->stamp(Timer::COMM);
-    }
-    ++ update->nsteps;
+  if (pair_compute_flag) {
+    force->pair->compute(eflag,vflag);
+    timer->stamp(Timer::PAIR);
+  }
+  if (atom->molecular) {
+    if (force->bond) force->bond->compute(eflag,vflag);
+    if (force->angle) force->angle->compute(eflag,vflag);
+    if (force->dihedral) force->dihedral->compute(eflag,vflag);
+    if (force->improper) force->improper->compute(eflag,vflag);
+    timer->stamp(Timer::BOND);
+  }
+  if (kspace_compute_flag) {
+    force->kspace->compute(eflag,vflag);
+    timer->stamp(Timer::KSPACE);
+  }
+  if (force->newton) {
+    comm->reverse_comm();
+    timer->stamp(Timer::COMM);
+  }
+  ++ update->nsteps;
 }
 
 /* ----------------------------------------------------------------------
@@ -437,71 +436,71 @@ void ThirdOrder::update_force()
 
 void ThirdOrder::force_clear()
 {
-    if (external_force_clear) return;
+  if (external_force_clear) return;
 
-    // clear global force array
-    // if either newton flag is set, also include ghosts
+  // clear global force array
+  // if either newton flag is set, also include ghosts
 
-    size_t nbytes = sizeof(double) * atom->nlocal;
-    if (force->newton) nbytes += sizeof(double) * atom->nghost;
+  size_t nbytes = sizeof(double) * atom->nlocal;
+  if (force->newton) nbytes += sizeof(double) * atom->nghost;
 
-    if (nbytes) {
-        memset(&atom->f[0][0],0,3*nbytes);
-    }
+  if (nbytes) {
+    memset(&atom->f[0][0],0,3*nbytes);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ThirdOrder::convert_units(const char *style)
 {
-    // physical constants from:
-    // http://physics.nist.gov/cuu/Constants/Table/allascii.txt
-    // using thermochemical calorie = 4.184 J
+  // physical constants from:
+  // http://physics.nist.gov/cuu/Constants/Table/allascii.txt
+  // using thermochemical calorie = 4.184 J
 
-    if (strcmp(style,"lj") == 0) {
-        error->all(FLERR,"Conversion Not Set");
-        //conversion = 1; // lj -> 10 J/mol
+  if (strcmp(style,"lj") == 0) {
+    error->all(FLERR,"Conversion Not Set");
+    //conversion = 1; // lj -> 10 J/mol
 
-    } else if (strcmp(style,"real") == 0) {
-        conv_energy = 418.4; // kcal/mol -> 10 J/mol
-        conv_mass = 1; // g/mol -> g/mol
-        conv_distance = 1; // angstrom -> angstrom
+  } else if (strcmp(style,"real") == 0) {
+    conv_energy = 418.4; // kcal/mol -> 10 J/mol
+    conv_mass = 1; // g/mol -> g/mol
+    conv_distance = 1; // angstrom -> angstrom
 
-    } else if (strcmp(style,"metal") == 0) {
-        conv_energy = 9648.5; // eV -> 10 J/mol
-        conv_mass = 1; // g/mol -> g/mol
-        conv_distance = 1; // angstrom -> angstrom
+  } else if (strcmp(style,"metal") == 0) {
+    conv_energy = 9648.5; // eV -> 10 J/mol
+    conv_mass = 1; // g/mol -> g/mol
+    conv_distance = 1; // angstrom -> angstrom
 
-    } else if (strcmp(style,"si") == 0) {
-        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
-        conv_energy = 6.022E22; // J -> 10 J/mol
-        conv_mass = 6.022E26; // kg -> g/mol
-        conv_distance = 1E-10; // meter -> angstrom
+  } else if (strcmp(style,"si") == 0) {
+    if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
+    conv_energy = 6.022E22; // J -> 10 J/mol
+    conv_mass = 6.022E26; // kg -> g/mol
+    conv_distance = 1E-10; // meter -> angstrom
 
-    } else if (strcmp(style,"cgs") == 0) {
-        if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
-        conv_energy = 6.022E12; // Erg -> 10 J/mol
-        conv_mass = 6.022E23; // g -> g/mol
-        conv_distance = 1E-7; // centimeter -> angstrom
+  } else if (strcmp(style,"cgs") == 0) {
+    if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float");
+    conv_energy = 6.022E12; // Erg -> 10 J/mol
+    conv_mass = 6.022E23; // g -> g/mol
+    conv_distance = 1E-7; // centimeter -> angstrom
 
-    } else if (strcmp(style,"electron") == 0) {
-        conv_energy = 262550; // Hartree -> 10 J/mol
-        conv_mass = 1; // amu -> g/mol
-        conv_distance = 0.529177249; // bohr -> angstrom
+  } else if (strcmp(style,"electron") == 0) {
+    conv_energy = 262550; // Hartree -> 10 J/mol
+    conv_mass = 1; // amu -> g/mol
+    conv_distance = 0.529177249; // bohr -> angstrom
 
-    } else if (strcmp(style,"micro") == 0) {
-        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
-        conv_energy = 6.022E10; // picogram-micrometer^2/microsecond^2 -> 10 J/mol
-        conv_mass = 6.022E11; // pg -> g/mol
-        conv_distance = 1E-4; // micrometer -> angstrom
+  } else if (strcmp(style,"micro") == 0) {
+    if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
+    conv_energy = 6.022E10; // picogram-micrometer^2/microsecond^2 -> 10 J/mol
+    conv_mass = 6.022E11; // pg -> g/mol
+    conv_distance = 1E-4; // micrometer -> angstrom
 
-    } else if (strcmp(style,"nano") == 0) {
-        if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
-        conv_energy = 6.022E4; // attogram-nanometer^2/nanosecond^2 -> 10 J/mol
-        conv_mass = 6.022E5; // ag -> g/mol
-        conv_distance = 0.1; // angstrom -> angstrom
+  } else if (strcmp(style,"nano") == 0) {
+    if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion");
+    conv_energy = 6.022E4; // attogram-nanometer^2/nanosecond^2 -> 10 J/mol
+    conv_mass = 6.022E5; // ag -> g/mol
+    conv_distance = 0.1; // angstrom -> angstrom
 
-    } else error->all(FLERR,"Units Type Conversion Not Found");
+  } else error->all(FLERR,"Units Type Conversion Not Found");
 
 }
 
@@ -509,66 +508,68 @@ void ThirdOrder::convert_units(const char *style)
 
 void ThirdOrder::create_groupmap()
 {
-    //Create a group map which maps atom order onto group
-    // groupmap[global atom index-1] = output column/row
+  //Create a group map which maps atom order onto group
+  // groupmap[global atom index-1] = output column/row
 
-    int local_idx; // local index
-    int gid = 0; //group index
-    int nlocal = atom->nlocal;
-    int *mask = atom->mask;
-    bigint natoms = atom->natoms;
-    int *recv = new int[comm->nprocs];
-    int *displs = new int[comm->nprocs];
-    bigint *temp_groupmap = new bigint[natoms];
+  int local_idx; // local index
+  int gid = 0; //group index
+  int nlocal = atom->nlocal;
+  int *mask = atom->mask;
+  bigint natoms = atom->natoms;
+  int *recv = new int[comm->nprocs];
+  int *displs = new int[comm->nprocs];
+  bigint *temp_groupmap = new bigint[natoms];
 
-    //find number of local atoms in the group (final_gid)
-    for (bigint i=1; i<=natoms; i++){
-        local_idx = atom->map(i);
-        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit)
-            gid += 1; // gid at the end of loop is final_Gid
+  //find number of local atoms in the group (final_gid)
+  for (bigint i=1; i<=natoms; i++){
+    local_idx = atom->map(i);
+    if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit)
+      gid += 1; // gid at the end of loop is final_Gid
+  }
+  //create an array of length final_gid
+  bigint *sub_groupmap = new bigint[gid];
+
+  gid = 0;
+  //create a map between global atom id and group atom id for each proc
+  for (bigint i=1; i<=natoms; i++){
+    local_idx = atom->map(i);
+    if ((local_idx >= 0) && (local_idx < nlocal)
+        && (mask[local_idx] & groupbit)){
+      sub_groupmap[gid] = i;
+      gid += 1;
     }
-    //create an array of length final_gid
-    bigint *sub_groupmap = new bigint[gid];
+  }
 
-    gid = 0;
-    //create a map between global atom id and group atom id for each proc
-    for (bigint i=1; i<=natoms; i++){
-        local_idx = atom->map(i);
-        if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){
-            sub_groupmap[gid] = i;
-            gid += 1;
-        }
-    }
+  //populate arrays for Allgatherv
+  for (int i=0; i<comm->nprocs; i++){
+    recv[i] = 0;
+  }
+  recv[comm->me] = gid;
+  MPI_Allreduce(recv,displs,comm->nprocs,MPI_INT,MPI_SUM,world);
+  for (int i=0; i<comm->nprocs; i++){
+    recv[i]=displs[i];
+    if (i>0) displs[i] = displs[i-1]+recv[i-1];
+    else displs[i] = 0;
+  }
 
-    //populate arrays for Allgatherv
-    for (int i=0; i<comm->nprocs; i++){
-        recv[i] = 0;
-    }
-    recv[comm->me] = gid;
-    MPI_Allreduce(recv,displs,comm->nprocs,MPI_INT,MPI_SUM,world);
-    for (int i=0; i<comm->nprocs; i++){
-        recv[i]=displs[i];
-        if (i>0) displs[i] = displs[i-1]+recv[i-1];
-        else displs[i] = 0;
-    }
+  //combine subgroup maps into total temporary groupmap
+  MPI_Allgatherv(sub_groupmap,gid,MPI_LMP_BIGINT,
+                 temp_groupmap,recv,displs,MPI_LMP_BIGINT,world);
+  std::sort(temp_groupmap,temp_groupmap+gcount);
 
-    //combine subgroup maps into total temporary groupmap
-    MPI_Allgatherv(sub_groupmap,gid,MPI_LMP_BIGINT,temp_groupmap,recv,displs,MPI_LMP_BIGINT,world);
-    std::sort(temp_groupmap,temp_groupmap+gcount);
+  //populate member groupmap based on temp groupmap
+  bigint j = 0;
+  for (bigint i=1; i<=natoms; i++){
+    // flag groupmap contents that are in temp_groupmap
+    if (j < gcount && i == temp_groupmap[j])
+      groupmap[i-1] = j++;
+    else
+      groupmap[i-1] = -1;
+  }
 
-    //populate member groupmap based on temp groupmap
-    bigint j = 0;
-    for (bigint i=1; i<=natoms; i++){
-        // flag groupmap contents that are in temp_groupmap
-        if (j < gcount && i == temp_groupmap[j])
-            groupmap[i-1] = j++;
-        else
-            groupmap[i-1] = -1;
-    }
-
-    //free that memory!
-    delete[] recv;
-    delete[] displs;
-    delete[] sub_groupmap;
-    delete[] temp_groupmap;
+  //free that memory!
+  delete[] recv;
+  delete[] displs;
+  delete[] sub_groupmap;
+  delete[] temp_groupmap;
 }
diff --git a/src/USER-PHONON/third_order.h b/src/USER-PHONON/third_order.h
index 0123d62fa9..83062b6b1f 100644
--- a/src/USER-PHONON/third_order.h
+++ b/src/USER-PHONON/third_order.h
@@ -16,58 +16,58 @@ CommandStyle(third_order,ThirdOrder)
 
 namespace LAMMPS_NS {
 
-    class ThirdOrder : protected Pointers {
-    public:
-        ThirdOrder(class LAMMPS *);
-        virtual ~ThirdOrder();
-        void command(int, char **);
-        void setup();
+  class ThirdOrder : protected Pointers {
+   public:
+    ThirdOrder(class LAMMPS *);
+    virtual ~ThirdOrder();
+    void command(int, char **);
+    void setup();
 
-    protected:
-        int eflag,vflag;            // flags for energy/virial computation
-        int external_force_clear;   // clear forces locally or externally
+   protected:
+    int eflag,vflag;            // flags for energy/virial computation
+    int external_force_clear;   // clear forces locally or externally
 
 
-        int triclinic;              // 0 if domain is orthog, 1 if triclinic
-        int pairflag;
+    int triclinic;              // 0 if domain is orthog, 1 if triclinic
+    int pairflag;
 
-        int pair_compute_flag;            // 0 if pair->compute is skipped
-        int kspace_compute_flag;          // 0 if kspace->compute is skipped
+    int pair_compute_flag;            // 0 if pair->compute is skipped
+    int kspace_compute_flag;          // 0 if kspace->compute is skipped
 
-        int nvec;                   // local atomic dof = length of xvec
+    int nvec;                   // local atomic dof = length of xvec
 
-        void update_force();
-        void force_clear();
-        virtual void openfile(const char* filename);
+    void update_force();
+    void force_clear();
+    virtual void openfile(const char* filename);
 
 
-    private:
-        void options(int, char **);
-        void create_groupmap();
-        void calculateMatrix();
-        void convert_units(const char *style);
-        void displace_atom(int local_idx, int direction, int magnitude);
-        void writeMatrix(double *, bigint, int, bigint, int);
+   private:
+    void options(int, char **);
+    void create_groupmap();
+    void calculateMatrix();
+    void convert_units(const char *style);
+    void displace_atom(int local_idx, int direction, int magnitude);
+    void writeMatrix(double *, bigint, int, bigint, int);
 
-        double conversion;
-        double conv_energy;
-        double conv_distance;
-        double conv_mass;
-        double del;
-        int igroup,groupbit;
-        bigint dynlen;
-        int scaleflag;
-        int me;
-        bigint gcount;  // number of atoms in group
-        bigint *groupmap;
+    double conversion;
+    double conv_energy;
+    double conv_distance;
+    double conv_mass;
+    double del;
+    int igroup,groupbit;
+    bigint dynlen;
+    int scaleflag;
+    int me;
+    bigint gcount;  // number of atoms in group
+    bigint *groupmap;
 
-        int compressed;            // 1 if dump file is written compressed, 0 no
-        int binaryflag;            // 1 if dump file is written binary, 0 no
-        int file_opened;           // 1 if openfile method has been called, 0 no
-        int file_flag;             // 1 custom file name, 0 dynmat.dat
+    int compressed;            // 1 if dump file is written compressed, 0 no
+    int binaryflag;            // 1 if dump file is written binary, 0 no
+    int file_opened;           // 1 if openfile method has been called, 0 no
+    int file_flag;             // 1 custom file name, 0 dynmat.dat
 
-        FILE *fp;
-    };
+    FILE *fp;
+  };
 }
 
 

From 56e1a05287c34188eca387dfee62b935434096fd Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 23 Sep 2019 11:12:31 -0600
Subject: [PATCH 160/237] Commit JT 092319 - modified norm input in min_modify
 - corrected doc/src/min_modify.txt - added expression of the norms - added a
 min max method in src/min.h

---
 doc/src/Eqs/norm_max.jpg | Bin 0 -> 9471 bytes
 doc/src/Eqs/norm_max.tex |  15 ++++++++++
 doc/src/Eqs/norm_two.jpg | Bin 0 -> 6048 bytes
 doc/src/Eqs/norm_two.tex |  15 ++++++++++
 doc/src/min_modify.txt   |  18 ++++++++----
 src/MAKE/Makefile.serial |   2 +-
 src/min.cpp              |  59 +++++++++++++++++++++++++++++++--------
 src/min.h                |   4 ++-
 src/min_cg.cpp           |  12 ++++----
 src/min_fire.cpp         |  11 ++------
 src/min_hftn.cpp         |   2 +-
 src/min_quickmin.cpp     |  11 ++------
 src/min_sd.cpp           |   6 ++--
 13 files changed, 109 insertions(+), 46 deletions(-)
 create mode 100644 doc/src/Eqs/norm_max.jpg
 create mode 100644 doc/src/Eqs/norm_max.tex
 create mode 100644 doc/src/Eqs/norm_two.jpg
 create mode 100644 doc/src/Eqs/norm_two.tex

diff --git a/doc/src/Eqs/norm_max.jpg b/doc/src/Eqs/norm_max.jpg
new file mode 100644
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diff --git a/doc/src/Eqs/norm_max.tex b/doc/src/Eqs/norm_max.tex
new file mode 100644
index 0000000000..3b2198bdf0
--- /dev/null
+++ b/doc/src/Eqs/norm_max.tex
@@ -0,0 +1,15 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    % \left| \left| \vec{F} \right| \right|_2 
+    || \vec{F} ||_{max} 
+    = {\rm max}\left(||\vec{F}_1||, \cdots, ||\vec{F}_N||\right)
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Eqs/norm_two.jpg b/doc/src/Eqs/norm_two.jpg
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diff --git a/doc/src/Eqs/norm_two.tex b/doc/src/Eqs/norm_two.tex
new file mode 100644
index 0000000000..d428081a49
--- /dev/null
+++ b/doc/src/Eqs/norm_two.tex
@@ -0,0 +1,15 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    % \left| \left| \vec{F} \right| \right|_2 
+    || \vec{F} ||_{2} 
+    = \sqrt{\vec{F}_1+ \cdots + \vec{F}_N}
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index 06c1f7514f..b941a33559 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -18,8 +18,9 @@ keyword = {dmax} or {line} or {norm} or {alpha_damp} or {discrete_factor}
     max = maximum distance for line search to move (distance units)
   {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none}
     backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use 
-  {norm} value = {euclidean} or {max}
-    euclidean,max = style of norm to use 
+  {norm} value = {two} or {max}
+    two = Euclidean two-norm (length of 3N vector)
+    max = max value of across all 3-vectors
   {alpha_damp} value = damping
     damping = fictitious Gilbert damping for spin minimization (adim)
   {discrete_factor} value = factor
@@ -74,9 +75,16 @@ could move in the gradient direction to reduce forces further.
 The choice of a norm can be modified for the min styles {cg}, {sd}, 
 {quickmin}, {fire}, {spin}, {spin/cg} and {spin/lbfgs} using 
 the {norm} keyword.
-The default {euclidean} norm computes the 2-norm (length) of the
-global force vector. The {max} norm computes the maximum value
-of the 2-norms across all forces in the system.  
+The default {two} norm computes the 2-norm (Euclidean length) of the
+global force vector:
+
+:c,image(Eqs/norm_two.jpg) 
+
+The {max} norm computes the length of the 3-vector force 
+for each atom  (2-norm), and takes the maximum value of those accross 
+all atoms
+
+:c,image(Eqs/norm_max.jpg) 
 
 Keywords {alpha_damp} and {discrete_factor} only make sense when
 a "min_spin"_min_spin.html command is declared. 
diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial
index 8628d2bb73..5954d97761 100644
--- a/src/MAKE/Makefile.serial
+++ b/src/MAKE/Makefile.serial
@@ -7,7 +7,7 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 CC =		g++
-CCFLAGS =	-g -O3 -Wall
+CCFLAGS =	-g -O3
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
diff --git a/src/min.cpp b/src/min.cpp
index 31adf58525..33643d4837 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -49,6 +49,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+enum{TWO,MAX}
+
 /* ---------------------------------------------------------------------- */
 
 Min::Min(LAMMPS *lmp) : Pointers(lmp)
@@ -56,7 +58,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
   dmax = 0.1;
   searchflag = 0;
   linestyle = 1;
-  normstyle = 0;
+  normstyle = TWO;
 
   elist_global = elist_atom = NULL;
   vlist_global = vlist_atom = NULL;
@@ -662,8 +664,8 @@ void Min::modify_params(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"norm") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
-      if (strcmp(arg[iarg+1],"euclidean") == 0) normstyle = 0;
-      else if (strcmp(arg[iarg+1],"max") == 0) normstyle = 1;
+      if (strcmp(arg[iarg+1],"two") == 0) normstyle = TWO;
+      else if (strcmp(arg[iarg+1],"max") == 0) normstyle = MAX;
       else error->all(FLERR,"Illegal min_modify command");
       iarg += 2;
     } else {
@@ -827,6 +829,41 @@ double Min::fnorm_inf()
   return norm_inf;
 }
 
+/* ----------------------------------------------------------------------
+   compute and return ||force||_max (inf norm per-vector)
+------------------------------------------------------------------------- */
+
+double Min::fnorm_max()
+{
+  int i,n;
+  double fdotf,*fatom;
+
+  double local_norm_max = 0.0;
+  for (i = 0; i < nvec; i+=3) {
+    fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2];
+    local_norm_max = MAX(fdotf,local_norm_max);
+  }
+  if (nextra_atom) {
+    for (int m = 0; m < nextra_atom; m++) {
+      fatom = fextra_atom[m];
+      n = extra_nlen[m];
+      for (i = 0; i < n; i+=3)
+        fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2];
+        local_norm_max = MAX(fdotf,local_norm_max);
+    }
+  }
+
+  double norm_max = 0.0;
+  MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world);
+
+  if (nextra_global)
+    for (i = 0; i < n; i+=3)
+      fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2];
+      norm_max = MAX(fdotf,norm_max);
+
+  return norm_max;
+}
+
 /* ----------------------------------------------------------------------
    compute and return  sum_i||mag. torque_i||_2 (in eV)
 ------------------------------------------------------------------------- */
@@ -842,10 +879,10 @@ double Min::total_torque()
 
   fmsq = ftotsqone = ftotsqall = 0.0;
   for (int i = 0; i < nlocal; i++) {
-    tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1];
-    ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2];
-    tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0];
-    fmsq = tx * tx + ty * ty + tz * tz;
+    tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
+    ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
+    tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
+    fmsq = tx*tx + ty*ty + tz*tz;
     ftotsqone += fmsq;
   }
 
@@ -873,10 +910,10 @@ double Min::max_torque()
 
   fmsq = fmaxsqone = fmaxsqall = 0.0;
   for (int i = 0; i < nlocal; i++) {
-    tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1];
-    ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2];
-    tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0];
-    fmsq = tx * tx + ty * ty + tz * tz;
+    tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
+    ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
+    tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
+    fmsq = tx*tx + ty*ty + tz*tz;
     fmaxsqone = MAX(fmaxsqone,fmsq);
   }
 
diff --git a/src/min.h b/src/min.h
index e18d0dd677..ac7a3c1e9b 100644
--- a/src/min.h
+++ b/src/min.h
@@ -41,6 +41,7 @@ class Min : protected Pointers {
   virtual int modify_param(int, char **) {return 0;}
   double fnorm_sqr();
   double fnorm_inf();
+  double fnorm_max();
 
   // methods for spin minimizers
   double max_torque(); 
@@ -64,7 +65,8 @@ class Min : protected Pointers {
   int linestyle;		// 0 = backtrack, 1 = quadratic, 2 = forcezero 
   				// 3 = spin_cubic, 4 = spin_none
 
-  int normstyle;		// 0 = Euclidean norm, 1 = inf. norm
+  int normstyle;		// TWO or MAX flag for force norm evaluation
+  // int normstyle;		// 0 = Euclidean norm, 1 = inf. norm
 
   int nelist_global,nelist_atom;    // # of PE,virial computes to check
   int nvlist_global,nvlist_atom;
diff --git a/src/min_cg.cpp b/src/min_cg.cpp
index 2267a1ebb6..d98ec0ef97 100644
--- a/src/min_cg.cpp
+++ b/src/min_cg.cpp
@@ -35,7 +35,7 @@ MinCG::MinCG(LAMMPS *lmp) : MinLineSearch(lmp) {}
 int MinCG::iterate(int maxiter)
 {
   int i,m,n,fail,ntimestep;
-  double beta,gg,dot[2],dotall[2],fmax,fmaxall;
+  double beta,gg,dot[2],dotall[2],fmax;
   double *fatom,*gatom,*hatom;
 
   // nlimit = max # of CG iterations before restarting
@@ -85,13 +85,12 @@ int MinCG::iterate(int maxiter)
 
     // force tolerance criterion
 
-    fmax = fmaxall = 0.0;
     dot[0] = dot[1] = 0.0;
     for (i = 0; i < nvec; i++) {
       dot[0] += fvec[i]*fvec[i];
       dot[1] += fvec[i]*g[i];
-      fmax = MAX(fmax,fvec[i]*fvec[i]);
     }
+    
     if (nextra_atom)
       for (m = 0; m < nextra_atom; m++) {
         fatom = fextra_atom[m];
@@ -104,16 +103,17 @@ int MinCG::iterate(int maxiter)
         }
       }
     MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world);
-    MPI_Allreduce(&fmax,&fmaxall,2,MPI_DOUBLE,MPI_MAX,world);
     if (nextra_global)
       for (i = 0; i < nextra_global; i++) {
         dotall[0] += fextra[i]*fextra[i];
         dotall[1] += fextra[i]*gextra[i];
       }
 
-    if (normstyle == 1) {	// max force norm
+    fmax = 0.0;
+    if (normstyle == MAX) {	// max force norm
+      fmax = fnorm_max();
       if (fmax < update->ftol*update->ftol) return FTOL;
-    } else {			// Euclidean force norm
+    } else {			// Euclidean force 2-norm
       if (dotall[0] < update->ftol*update->ftol) return FTOL;
     }
 
diff --git a/src/min_fire.cpp b/src/min_fire.cpp
index 5b047ccd0e..dbb7f36148 100644
--- a/src/min_fire.cpp
+++ b/src/min_fire.cpp
@@ -250,15 +250,8 @@ int MinFire::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      if (normstyle == 1) {		// max force norm
-	fdotf = fnorm_inf();
-	fdotfloc = fdotf;
-	MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_MAX,universe->uworld);
-      } else {			// Euclidean force norm
-	fdotf = fnorm_sqr();
-	fdotfloc = fdotf;
-	MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_SUM,universe->uworld);
-      }
+      if (normstyle == MAX) fdotf = fnorm_inf();	// max force norm
+      else fdotf = fnorm_sqr();				// Euclidean force 2-norm
       if (update->multireplica == 0) {
         if (fdotf < update->ftol*update->ftol) return FTOL;
       } else {
diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp
index 3c2cff9205..63432aab63 100644
--- a/src/min_hftn.cpp
+++ b/src/min_hftn.cpp
@@ -113,7 +113,7 @@ void MinHFTN::init()
 {
   Min::init();
 
-  if (normstyle == 1)
+  if (normstyle == MAX)
     error->all(FLERR,"Incorrect min_modify option");
 
   for (int  i = 1; i < NUM_HFTN_ATOM_BASED_VECTORS; i++) {
diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp
index 3450f7785e..6846aaba0a 100644
--- a/src/min_quickmin.cpp
+++ b/src/min_quickmin.cpp
@@ -215,15 +215,8 @@ int MinQuickMin::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      if (normstyle == 1) {		// max force norm
-	fdotf = fnorm_inf();
-	fdotfloc = fdotf;
-	MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_MAX,universe->uworld);
-      } else {			// Euclidean force norm
-	fdotf = fnorm_sqr();
-	fdotfloc = fdotf;
-	MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_SUM,universe->uworld);
-      }
+      if (normstyle == MAX) fdotfloc = fnorm_max();	// max force norm
+      else fdotf = fnorm_sqr();				// Euclidean force 2-norm
       if (update->multireplica == 0) {
         if (fdotf < update->ftol*update->ftol) return FTOL;
       } else {
diff --git a/src/min_sd.cpp b/src/min_sd.cpp
index dd59c9d2d6..3ded85990d 100644
--- a/src/min_sd.cpp
+++ b/src/min_sd.cpp
@@ -34,7 +34,7 @@ MinSD::MinSD(LAMMPS *lmp) : MinLineSearch(lmp) {}
 int MinSD::iterate(int maxiter)
 {
   int i,m,n,fail,ntimestep;
-  double fdotf;
+  double fdotf,fdotfloc;
   double *fatom,*hatom;
 
   // initialize working vectors
@@ -77,8 +77,8 @@ int MinSD::iterate(int maxiter)
 
     // force tolerance criterion
 
-    if (normstyle == 1) fdotf = fnorm_inf();	// max force norm
-    else fdotf = fnorm_sqr();			// Euclidean force norm
+    if (normstyle == MAX) fdotf = fnorm_max();	// max force norm
+    else fdotf = fnorm_sqr();			// Euclidean force 2-norm
     if (fdotf < update->ftol*update->ftol) return FTOL;
 
     // set new search direction h to f = -Grad(x)

From d0d2797b41f1810cddbd809d508d8286e8ae6f71 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 23 Sep 2019 11:46:16 -0700
Subject: [PATCH 161/237] Fixed conflicts

---
 src/fix_langevin.cpp | 1 +
 src/fix_langevin.h   | 2 +-
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index cd77883c76..dc1b04c3d7 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -97,6 +97,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   ascale = 0.0;
   gjfflag = 0;
   fsflag = 0;
+  nvalues = 0;
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 349a9d2dd9..b20c64f903 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -47,7 +47,7 @@ class FixLangevin : public Fix {
   int unpack_exchange(int, double *);
 
  protected:
-  int gjfflag,fsflag,oflag,tallyflag,zeroflag,tbiasflag;
+  int gjfflag,fsflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag;
   int flangevin_allocated;
   double ascale;
   double t_start,t_stop,t_period,t_target;

From a44f2cc3bbfd3ca9b6cbda34e5b3f0862c9dff15 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 23 Sep 2019 11:48:54 -0700
Subject: [PATCH 162/237] changed flag name in fix_langevin

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

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index dc1b04c3d7..dc2a237fa6 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -96,7 +96,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0;
   ascale = 0.0;
   gjfflag = 0;
-  fsflag = 0;
+  osflag = 0;
   nvalues = 0;
   oflag = 0;
   tallyflag = 0;
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index b20c64f903..f3b396742d 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -47,7 +47,7 @@ class FixLangevin : public Fix {
   int unpack_exchange(int, double *);
 
  protected:
-  int gjfflag,fsflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag;
+  int gjfflag,osflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag;
   int flangevin_allocated;
   double ascale;
   double t_start,t_stop,t_period,t_target;

From 9635d228c216e1d1b1a884adf1b8d42a40f396d2 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 23 Sep 2019 11:53:03 -0700
Subject: [PATCH 163/237] switched fsflag for nvalues to reuse old name

---
 src/fix_langevin.cpp | 15 +++++++--------
 src/fix_langevin.h   |  2 +-
 2 files changed, 8 insertions(+), 9 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index dc2a237fa6..20c17982b9 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -96,8 +96,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0;
   ascale = 0.0;
   gjfflag = 0;
-  osflag = 0;
-  nvalues = 0;
+  nvalues = 0; // flag for onsite velocity
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;
@@ -111,11 +110,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else if (strcmp(arg[iarg],"gjf") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;}
+      if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; nvalues = 0;}
       else if (strcmp(arg[iarg+1],"yes") == 0)
         error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull");
-      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;}
-      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;}
+      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; nvalues = 0;}
+      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; nvalues = 1;}
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"omega") == 0) {
@@ -438,7 +437,7 @@ void FixLangevin::post_force(int /*vflag*/)
 
   if (tstyle == ATOM)
     if (gjfflag)
-      if (tallyflag || fsflag)
+      if (tallyflag || nvalues)
         if (tbiasflag == BIAS)
           if (rmass)
             if (zeroflag) post_force_templated<1,1,1,1,1,1>();
@@ -960,7 +959,7 @@ void FixLangevin::end_of_step()
         tmp[0] = v[i][0];
         tmp[1] = v[i][1];
         tmp[2] = v[i][2];
-        if (!fsflag){
+        if (!nvalues){
           v[i][0] = lv[i][0];
           v[i][1] = lv[i][1];
           v[i][2] = lv[i][2];
@@ -1102,7 +1101,7 @@ double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
   if (gjfflag) bytes += atom->nmax*6 * sizeof(double);
-  if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double);
+  if (tallyflag || nvalues) bytes += atom->nmax*3 * sizeof(double);
   if (tforce) bytes += atom->nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index f3b396742d..24555a85a6 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -47,7 +47,7 @@ class FixLangevin : public Fix {
   int unpack_exchange(int, double *);
 
  protected:
-  int gjfflag,osflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag;
+  int gjfflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag;
   int flangevin_allocated;
   double ascale;
   double t_start,t_stop,t_period,t_target;

From e51fc5a5bf3c55aca55c873332f2248df177c6b8 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 23 Sep 2019 11:54:27 -0700
Subject: [PATCH 164/237] remove comment to resolve conflict

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

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 20c17982b9..bcea14bd06 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -96,7 +96,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0;
   ascale = 0.0;
   gjfflag = 0;
-  nvalues = 0; // flag for onsite velocity
+  nvalues = 0;
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;

From bc0ff0db618be4d1f8b33aa938aebbd5de7e6abc Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 23 Sep 2019 13:48:33 -0600
Subject: [PATCH 165/237] Commit2 JT 092319 - added enum to min.h (for norm
 choice) - completed doc min_modify - corrected torque tol issue in spin/min

---
 doc/src/min_modify.txt                     |  3 +++
 examples/SPIN/spinmin/in.spinmin_lbfgs.bfo |  1 +
 src/SPIN/min_spin.cpp                      | 19 +++++--------------
 src/SPIN/min_spin_cg.cpp                   | 20 +++++---------------
 src/SPIN/min_spin_lbfgs.cpp                | 20 +++++---------------
 src/min.cpp                                |  2 --
 src/min.h                                  |  2 ++
 7 files changed, 21 insertions(+), 46 deletions(-)

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index b941a33559..b7c85a190b 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -86,6 +86,9 @@ all atoms
 
 :c,image(Eqs/norm_max.jpg) 
 
+For the min styles {spin}, {spin/cg} and {spin/lbfgs}, the force
+norm is replaced by the spin-torque norm.
+
 Keywords {alpha_damp} and {discrete_factor} only make sense when
 a "min_spin"_min_spin.html command is declared. 
 Keyword {alpha_damp} defines an analog of a magnetic Gilbert
diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
index a73b863b11..56cd6b8fae 100644
--- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
+++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
@@ -51,4 +51,5 @@ dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
 
 min_style	spin/lbfgs
 # min_modify 	line spin_cubic discrete_factor 10.0
+min_modify	norm max
 minimize        1.0e-15 1.0e-10 10000 1000
diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index 947e281b42..5c7e7eee30 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -116,7 +116,7 @@ void MinSpin::reset_vectors()
 int MinSpin::iterate(int maxiter)
 {
   bigint ntimestep;
-  double fmdotfm,fmsq,fmsqall;
+  double fmdotfm,fmsq;
   int flag,flagall;
 
   for (int iter = 0; iter < maxiter; iter++) {
@@ -163,20 +163,11 @@ int MinSpin::iterate(int maxiter)
     // magnetic torque tolerance criterion
     // sync across replicas if running multi-replica minimization
 
-    fmdotfm = fmsq = fmsqall = 0.0;
+    fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == 1) {		// max torque norm
-	fmsq = max_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);
-      } else {				// Euclidean torque norm
-	fmsq = total_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);
-      }
-      fmdotfm = fmsqall*fmsqall;
+      if (normstyle == MAX) fmsq = max_torque();	// max norm
+      else fmsq = total_torque();			// Euclidean 2-norm
+      fmdotfm = fmsq*fmsq;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp
index 322915c0f3..a87d3aaa36 100644
--- a/src/SPIN/min_spin_cg.cpp
+++ b/src/SPIN/min_spin_cg.cpp
@@ -60,7 +60,6 @@ static const char cite_minstyle_spin_cg[] =
 
 #define DELAYSTEP 5
 
-
 /* ---------------------------------------------------------------------- */
 
 MinSpinCG::MinSpinCG(LAMMPS *lmp) :
@@ -183,7 +182,7 @@ int MinSpinCG::iterate(int maxiter)
 {
   int nlocal = atom->nlocal;
   bigint ntimestep;
-  double fmdotfm,fmsq,fmsqall;
+  double fmdotfm,fmsq;
   int flag, flagall;
   double **sp = atom->sp;
   double der_e_cur_tmp = 0.0;
@@ -269,20 +268,11 @@ int MinSpinCG::iterate(int maxiter)
     // magnetic torque tolerance criterion
     // sync across replicas if running multi-replica minimization
 
-    fmdotfm = fmsq = fmsqall = 0.0;
+    fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == 1) {		// max torque norm
-	fmsq = max_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);
-      } else {				// Euclidean torque norm
-	fmsq = total_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);
-      }
-      fmdotfm = fmsqall*fmsqall;
+      if (normstyle == MAX) fmsq = max_torque();	// max norm
+      else fmsq = total_torque();			// Euclidean 2-norm
+      fmdotfm = fmsq*fmsq;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index 891dec5c93..e161aa2a30 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -59,7 +59,6 @@ static const char cite_minstyle_spin_lbfgs[] =
 
 #define DELAYSTEP 5
 
-
 /* ---------------------------------------------------------------------- */
 
 MinSpinLBFGS::MinSpinLBFGS(LAMMPS *lmp) :
@@ -192,7 +191,7 @@ int MinSpinLBFGS::iterate(int maxiter)
 {
   int nlocal = atom->nlocal;
   bigint ntimestep;
-  double fmdotfm,fmsq,fmsqall;
+  double fmdotfm,fmsq;
   int flag, flagall;
   double **sp = atom->sp;
   double der_e_cur_tmp = 0.0;
@@ -284,20 +283,11 @@ int MinSpinLBFGS::iterate(int maxiter)
     // magnetic torque tolerance criterion
     // sync across replicas if running multi-replica minimization
 
-    fmdotfm = fmsq = fmsqall = 0.0;
+    fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == 1) {		// max torque norm
-	fmsq = max_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);
-      } else {				// Euclidean torque norm
-	fmsq = total_torque();
-	fmsqall = fmsq;
-	if (update->multireplica == 0)
-	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);
-      }
-      fmdotfm = fmsqall*fmsqall;
+      if (normstyle == MAX) fmsq = max_torque();	// max norm
+      else fmsq = total_torque();			// Euclidean 2-norm
+      fmdotfm = fmsq*fmsq;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
       } else {
diff --git a/src/min.cpp b/src/min.cpp
index 33643d4837..23c3021010 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -49,8 +49,6 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-enum{TWO,MAX}
-
 /* ---------------------------------------------------------------------- */
 
 Min::Min(LAMMPS *lmp) : Pointers(lmp)
diff --git a/src/min.h b/src/min.h
index ac7a3c1e9b..303e2123d8 100644
--- a/src/min.h
+++ b/src/min.h
@@ -43,6 +43,8 @@ class Min : protected Pointers {
   double fnorm_inf();
   double fnorm_max();
 
+  enum{TWO,MAX};
+
   // methods for spin minimizers
   double max_torque(); 
   double total_torque();

From 34f81041461913ab6e2515a026aa4c493f5ddb5f Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 23 Sep 2019 13:52:48 -0600
Subject: [PATCH 166/237] Commit3 JT 092319 - corrected a typo in
 doc/src/min_modify.txt

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

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index b7c85a190b..209e9e4a67 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -81,7 +81,7 @@ global force vector:
 :c,image(Eqs/norm_two.jpg) 
 
 The {max} norm computes the length of the 3-vector force 
-for each atom  (2-norm), and takes the maximum value of those accross 
+for each atom  (2-norm), and takes the maximum value of those across 
 all atoms
 
 :c,image(Eqs/norm_max.jpg) 

From 61f4a4c4989e5fa1df89bb570e9f017328ecf03d Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 23 Sep 2019 13:18:31 -0700
Subject: [PATCH 167/237] add back fsflag fix_langevin

---
 src/fix_langevin.cpp | 13 +++++++------
 src/fix_langevin.h   |  2 +-
 2 files changed, 8 insertions(+), 7 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index bcea14bd06..2e114328ec 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -97,6 +97,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   ascale = 0.0;
   gjfflag = 0;
   nvalues = 0;
+  fsflag = 0;
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;
@@ -110,11 +111,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else if (strcmp(arg[iarg],"gjf") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; nvalues = 0;}
+      if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;}
       else if (strcmp(arg[iarg+1],"yes") == 0)
         error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull");
-      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; nvalues = 0;}
-      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; nvalues = 1;}
+      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;}
+      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;}
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"omega") == 0) {
@@ -437,7 +438,7 @@ void FixLangevin::post_force(int /*vflag*/)
 
   if (tstyle == ATOM)
     if (gjfflag)
-      if (tallyflag || nvalues)
+      if (tallyflag || fsflag)
         if (tbiasflag == BIAS)
           if (rmass)
             if (zeroflag) post_force_templated<1,1,1,1,1,1>();
@@ -959,7 +960,7 @@ void FixLangevin::end_of_step()
         tmp[0] = v[i][0];
         tmp[1] = v[i][1];
         tmp[2] = v[i][2];
-        if (!nvalues){
+        if (!fsflag){
           v[i][0] = lv[i][0];
           v[i][1] = lv[i][1];
           v[i][2] = lv[i][2];
@@ -1101,7 +1102,7 @@ double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
   if (gjfflag) bytes += atom->nmax*6 * sizeof(double);
-  if (tallyflag || nvalues) bytes += atom->nmax*3 * sizeof(double);
+  if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double);
   if (tforce) bytes += atom->nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 24555a85a6..28e98472f6 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -47,7 +47,7 @@ class FixLangevin : public Fix {
   int unpack_exchange(int, double *);
 
  protected:
-  int gjfflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag;
+  int gjfflag,nvalues,fsflag,oflag,tallyflag,zeroflag,tbiasflag;
   int flangevin_allocated;
   double ascale;
   double t_start,t_stop,t_period,t_target;

From 876a57209fbefdb6e689fa330030d6f4f3ad067f Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 23 Sep 2019 13:29:10 -0700
Subject: [PATCH 168/237] resolve fsflag conflict fix_langevin

---
 src/fix_langevin.cpp | 14 +++++++-------
 src/fix_langevin.h   |  2 +-
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 2e114328ec..b5777cb5a4 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -97,10 +97,10 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   ascale = 0.0;
   gjfflag = 0;
   nvalues = 0;
-  fsflag = 0;
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;
+  osflag = 0;
 
   int iarg = 7;
   while (iarg < narg) {
@@ -111,11 +111,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else if (strcmp(arg[iarg],"gjf") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;}
+      if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; osflag = 0;}
       else if (strcmp(arg[iarg+1],"yes") == 0)
         error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull");
-      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;}
-      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;}
+      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; osflag = 0;}
+      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; osflag = 1;}
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"omega") == 0) {
@@ -438,7 +438,7 @@ void FixLangevin::post_force(int /*vflag*/)
 
   if (tstyle == ATOM)
     if (gjfflag)
-      if (tallyflag || fsflag)
+      if (tallyflag || osflag)
         if (tbiasflag == BIAS)
           if (rmass)
             if (zeroflag) post_force_templated<1,1,1,1,1,1>();
@@ -960,7 +960,7 @@ void FixLangevin::end_of_step()
         tmp[0] = v[i][0];
         tmp[1] = v[i][1];
         tmp[2] = v[i][2];
-        if (!fsflag){
+        if (!osflag){
           v[i][0] = lv[i][0];
           v[i][1] = lv[i][1];
           v[i][2] = lv[i][2];
@@ -1102,7 +1102,7 @@ double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
   if (gjfflag) bytes += atom->nmax*6 * sizeof(double);
-  if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double);
+  if (tallyflag || osflag) bytes += atom->nmax*3 * sizeof(double);
   if (tforce) bytes += atom->nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 28e98472f6..868b71a44d 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -47,7 +47,7 @@ class FixLangevin : public Fix {
   int unpack_exchange(int, double *);
 
  protected:
-  int gjfflag,nvalues,fsflag,oflag,tallyflag,zeroflag,tbiasflag;
+  int gjfflag,nvalues,osflag,oflag,tallyflag,zeroflag,tbiasflag;
   int flangevin_allocated;
   double ascale;
   double t_start,t_stop,t_period,t_target;

From cf13284bf42124e8932196ae7a90695a81fc1b31 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 23 Sep 2019 13:31:50 -0700
Subject: [PATCH 169/237] change fsflag in fix_langevin_kokkos

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

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 0618631581..426bcb49e3 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -816,7 +816,7 @@ void FixLangevinKokkos<DeviceType>::end_of_step_item(int i) const {
     tmp[0] = v(i,0);
     tmp[1] = v(i,1);
     tmp[2] = v(i,2);
-    if (!fsflag){
+    if (!osflag){
       v(i,0) = d_lv(i,0);
       v(i,1) = d_lv(i,1);
       v(i,2) = d_lv(i,2);
@@ -847,7 +847,7 @@ void FixLangevinKokkos<DeviceType>::end_of_step_rmass_item(int i) const
     tmp[0] = v(i,0);
     tmp[1] = v(i,1);
     tmp[2] = v(i,2);
-    if (!fsflag){
+    if (!osflag){
       v(i,0) = d_lv(i,0);
       v(i,1) = d_lv(i,1);
       v(i,2) = d_lv(i,2);

From a0f0c2357883dc437d790e3264fa8f593ea91300 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 23 Sep 2019 14:32:39 -0600
Subject: [PATCH 170/237] Commit3 JT 092319 - corrected src/min.h merging
 conflict

---
 src/min.h | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/src/min.h b/src/min.h
index 8bc6284b4b..e03b034147 100644
--- a/src/min.h
+++ b/src/min.h
@@ -39,7 +39,6 @@ class Min : protected Pointers {
   virtual bigint memory_usage() {return 0;}
   void modify_params(int, char **);
   virtual int modify_param(int, char **) {return 0;}
-<<<<<<< HEAD
   double fnorm_sqr();
   double fnorm_inf();
   double fnorm_max();
@@ -49,10 +48,6 @@ class Min : protected Pointers {
   // methods for spin minimizers
   double max_torque(); 
   double total_torque();
-=======
-  virtual double fnorm_sqr();
-  virtual double fnorm_inf();
->>>>>>> aa2b885783e471ed622e1402adeed67e3224aa53
 
   virtual void init_style() {}
   virtual void setup_style() = 0;

From af1e119a7cb940e9a3cab8c5a6a1583ea0856bfe Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 23 Sep 2019 17:30:16 -0600
Subject: [PATCH 171/237] Commit JT 092319 - initial commit - started
 correction restart pair_spin_neel.cpp

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

diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp
index 355ba20f39..72d445a184 100644
--- a/src/SPIN/pair_spin_neel.cpp
+++ b/src/SPIN/pair_spin_neel.cpp
@@ -694,11 +694,11 @@ void PairSpinNeel::read_restart(FILE *fp)
           fread(&g1[i][j],sizeof(double),1,fp);
           fread(&g1_mech[i][j],sizeof(double),1,fp);
           fread(&g2[i][j],sizeof(double),1,fp);
-          fread(&g2[i][j],sizeof(double),1,fp);
+          fread(&g3[i][j],sizeof(double),1,fp);
           fread(&q1[i][j],sizeof(double),1,fp);
           fread(&q1_mech[i][j],sizeof(double),1,fp);
           fread(&q2[i][j],sizeof(double),1,fp);
-          fread(&q2[i][j],sizeof(double),1,fp);
+          fread(&q3[i][j],sizeof(double),1,fp);
           fread(&cut_spin_neel[i][j],sizeof(double),1,fp);
         }
         MPI_Bcast(&g1[i][j],1,MPI_DOUBLE,0,world);

From 3f0d1cb270963d44fed5000372233f66bed79013 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Tue, 24 Sep 2019 13:15:48 -0600
Subject: [PATCH 172/237] cmake: LMP_KOKKOS define is always needed

---
 cmake/Modules/Packages/KOKKOS.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index d0f67243cf..4134fed597 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -6,7 +6,6 @@ if(PKG_KOKKOS)
   else()
     set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
     set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
-    add_definitions(-DLMP_KOKKOS)
     add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
   
     set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
@@ -16,6 +15,7 @@ if(PKG_KOKKOS)
     include_directories(${Kokkos_INCLUDE_DIRS})
     list(APPEND LAMMPS_LINK_LIBS kokkos)
   endif()
+  add_definitions(-DLMP_KOKKOS)
 
   set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
   set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp

From d9306a58656925e94f00fe27b7a2a387308f78c4 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 24 Sep 2019 13:58:56 -0600
Subject: [PATCH 173/237] Commit JT 092419 - added inf norm option

---
 doc/src/Eqs/norm_inf.jpg    | Bin 0 -> 14859 bytes
 doc/src/Eqs/norm_inf.tex    |  15 +++++++++++++++
 doc/src/min_modify.txt      |   8 +++++++-
 src/SPIN/min_spin.cpp       |   6 ++++--
 src/SPIN/min_spin_cg.cpp    |   6 ++++--
 src/SPIN/min_spin_lbfgs.cpp |   6 ++++--
 src/min.cpp                 |  34 ++++++++++++++++++++++++++++++++++
 src/min.h                   |   8 ++++----
 src/min_cg.cpp              |  10 +++++++---
 src/min_fire.cpp            |   7 +++++--
 src/min_quickmin.cpp        |   7 +++++--
 src/min_sd.cpp              |   7 +++++--
 12 files changed, 94 insertions(+), 20 deletions(-)
 create mode 100644 doc/src/Eqs/norm_inf.jpg
 create mode 100644 doc/src/Eqs/norm_inf.tex

diff --git a/doc/src/Eqs/norm_inf.jpg b/doc/src/Eqs/norm_inf.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..42a2afb3d299b7ef031d9def8fe7eb1de0b7d931
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HcmV?d00001

diff --git a/doc/src/Eqs/norm_inf.tex b/doc/src/Eqs/norm_inf.tex
new file mode 100644
index 0000000000..b97a9f88f7
--- /dev/null
+++ b/doc/src/Eqs/norm_inf.tex
@@ -0,0 +1,15 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    || \vec{F} ||_{inf} 
+    = {\rm max}\left(|F_1^1|, |F_1^2|, |F_1^3| \cdots, 
+    |F_N^1|, |F_N^2|, |F_N^3|\right)
+    \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index f093c228e4..c05be8631c 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -20,7 +20,8 @@ keyword = {dmax} or {line} or {norm} or {alpha_damp} or {discrete_factor}
     backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use 
   {norm} value = {two} or {max}
     two = Euclidean two-norm (length of 3N vector)
-    max = max value of across all 3-vectors
+    inf = max force component across all 3-vectors
+    max = max force norm across all 3-vectors
   {alpha_damp} value = damping
     damping = fictitious Gilbert damping for spin minimization (adim)
   {discrete_factor} value = factor
@@ -86,6 +87,11 @@ all atoms
 
 :c,image(Eqs/norm_max.jpg) 
 
+The {inf} norm takes the maximum component across the forces of
+all atoms in the system: 
+
+:c,image(Eqs/norm_inf.jpg) 
+
 For the min styles {spin}, {spin/cg} and {spin/lbfgs}, the force
 norm is replaced by the spin-torque norm.
 
diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp
index 5c7e7eee30..7315aca056 100644
--- a/src/SPIN/min_spin.cpp
+++ b/src/SPIN/min_spin.cpp
@@ -165,8 +165,10 @@ int MinSpin::iterate(int maxiter)
 
     fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fmsq = max_torque();	// max norm
-      else fmsq = total_torque();			// Euclidean 2-norm
+      if (normstyle == MAX) fmsq = max_torque();	// max torque norm
+      else if (normstyle == INF) fmsq = inf_torque();	// inf torque norm
+      else if (normstyle == TWO) fmsq = total_torque();	// Euclidean torque 2-norm
+      else error->all(FLERR,"Illegal min_modify command");
       fmdotfm = fmsq*fmsq;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp
index a87d3aaa36..95bbcf437b 100644
--- a/src/SPIN/min_spin_cg.cpp
+++ b/src/SPIN/min_spin_cg.cpp
@@ -270,8 +270,10 @@ int MinSpinCG::iterate(int maxiter)
 
     fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fmsq = max_torque();	// max norm
-      else fmsq = total_torque();			// Euclidean 2-norm
+      if (normstyle == MAX) fmsq = max_torque();	// max torque norm
+      else if (normstyle == INF) fmsq = inf_torque();	// inf torque norm
+      else if (normstyle == TWO) fmsq = total_torque();	// Euclidean torque 2-norm
+      else error->all(FLERR,"Illegal min_modify command");
       fmdotfm = fmsq*fmsq;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index e161aa2a30..db0dbbaa76 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -285,8 +285,10 @@ int MinSpinLBFGS::iterate(int maxiter)
 
     fmdotfm = fmsq = 0.0;
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fmsq = max_torque();	// max norm
-      else fmsq = total_torque();			// Euclidean 2-norm
+      if (normstyle == MAX) fmsq = max_torque();	// max torque norm
+      else if (normstyle == INF) fmsq = inf_torque();	// inf torque norm
+      else if (normstyle == TWO) fmsq = total_torque();	// Euclidean torque 2-norm
+      else error->all(FLERR,"Illegal min_modify command");
       fmdotfm = fmsq*fmsq;
       if (update->multireplica == 0) {
         if (fmdotfm < update->ftol*update->ftol) return FTOL;
diff --git a/src/min.cpp b/src/min.cpp
index 1e56d4c466..b57dd44d4f 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -670,6 +670,7 @@ void Min::modify_params(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
       if (strcmp(arg[iarg+1],"two") == 0) normstyle = TWO;
       else if (strcmp(arg[iarg+1],"max") == 0) normstyle = MAX;
+      else if (strcmp(arg[iarg+1],"inf") == 0) normstyle = INF;
       else error->all(FLERR,"Illegal min_modify command");
       iarg += 2;
     } else {
@@ -899,6 +900,39 @@ double Min::total_torque()
   return sqrt(ftotsqall) * hbar;
 }
 
+/* ----------------------------------------------------------------------
+   compute and return max_i ||mag. torque components|| (in eV)
+------------------------------------------------------------------------- */
+
+double Min::inf_torque()
+{
+  double fmsq,fmaxsqone,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double hbar = force->hplanck/MY_2PI;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  fmsq = fmaxsqone = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
+    ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
+    tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
+    fmaxsqone = MAX(fmaxsqone,tx*tx);
+    fmaxsqone = MAX(fmaxsqone,ty*ty);
+    fmaxsqone = MAX(fmaxsqone,tz*tz);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqall = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // multiply it by hbar so that units are in eV
+
+  return sqrt(fmaxsqall) * hbar;
+}
+
 /* ----------------------------------------------------------------------
    compute and return max_i ||mag. torque_i|| (in eV)
 ------------------------------------------------------------------------- */
diff --git a/src/min.h b/src/min.h
index e03b034147..61f9ce0bda 100644
--- a/src/min.h
+++ b/src/min.h
@@ -43,11 +43,12 @@ class Min : protected Pointers {
   double fnorm_inf();
   double fnorm_max();
 
-  enum{TWO,MAX};
+  enum{TWO,MAX,INF};
 
   // methods for spin minimizers
-  double max_torque(); 
   double total_torque();
+  double inf_torque(); 
+  double max_torque(); 
 
   virtual void init_style() {}
   virtual void setup_style() = 0;
@@ -67,8 +68,7 @@ class Min : protected Pointers {
   int linestyle;		// 0 = backtrack, 1 = quadratic, 2 = forcezero 
   				// 3 = spin_cubic, 4 = spin_none
 
-  int normstyle;		// TWO or MAX flag for force norm evaluation
-  // int normstyle;		// 0 = Euclidean norm, 1 = inf. norm
+  int normstyle;		// TWO, MAX or INF flag for force norm evaluation
 
   int nelist_global,nelist_atom;    // # of PE,virial computes to check
   int nvlist_global,nvlist_atom;
diff --git a/src/min_cg.cpp b/src/min_cg.cpp
index d98ec0ef97..80dde25f51 100644
--- a/src/min_cg.cpp
+++ b/src/min_cg.cpp
@@ -14,6 +14,7 @@
 #include "min_cg.h"
 #include <mpi.h>
 #include <cmath>
+#include "error.h"
 #include "update.h"
 #include "output.h"
 #include "timer.h"
@@ -110,12 +111,15 @@ int MinCG::iterate(int maxiter)
       }
 
     fmax = 0.0;
-    if (normstyle == MAX) {	// max force norm
+    if (normstyle == MAX) {		// max force norm
       fmax = fnorm_max();
       if (fmax < update->ftol*update->ftol) return FTOL;
-    } else {			// Euclidean force 2-norm
+    } else if (normstyle == INF) {	// infinite force norm
+      fmax = fnorm_inf();
+      if (fmax < update->ftol*update->ftol) return FTOL;
+    } else if (normstyle == TWO) {	// Euclidean force 2-norm
       if (dotall[0] < update->ftol*update->ftol) return FTOL;
-    }
+    } else error->all(FLERR,"Illegal min_modify command"); 
 
     // update new search direction h from new f = -Grad(x) and old g
     // this is Polak-Ribieri formulation
diff --git a/src/min_fire.cpp b/src/min_fire.cpp
index dbb7f36148..e0cc2437d4 100644
--- a/src/min_fire.cpp
+++ b/src/min_fire.cpp
@@ -16,6 +16,7 @@
 #include <cmath>
 #include "universe.h"
 #include "atom.h"
+#include "error.h"
 #include "force.h"
 #include "update.h"
 #include "output.h"
@@ -250,8 +251,10 @@ int MinFire::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fdotf = fnorm_inf();	// max force norm
-      else fdotf = fnorm_sqr();				// Euclidean force 2-norm
+      if (normstyle == MAX) fdotf = fnorm_max();	// max force norm
+      else if (normstyle == INF) fdotf = fnorm_inf();	// inf force norm
+      else if (normstyle == TWO) fdotf = fnorm_sqr();	// Euclidean force 2-norm
+      else error->all(FLERR,"Illegal min_modify command");
       if (update->multireplica == 0) {
         if (fdotf < update->ftol*update->ftol) return FTOL;
       } else {
diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp
index 6846aaba0a..ef649b4dac 100644
--- a/src/min_quickmin.cpp
+++ b/src/min_quickmin.cpp
@@ -16,6 +16,7 @@
 #include <cmath>
 #include "universe.h"
 #include "atom.h"
+#include "error.h"
 #include "force.h"
 #include "update.h"
 #include "output.h"
@@ -215,8 +216,10 @@ int MinQuickMin::iterate(int maxiter)
     // sync across replicas if running multi-replica minimization
 
     if (update->ftol > 0.0) {
-      if (normstyle == MAX) fdotfloc = fnorm_max();	// max force norm
-      else fdotf = fnorm_sqr();				// Euclidean force 2-norm
+      if (normstyle == MAX) fdotfloc = fnorm_max();		// max force norm
+      else if (normstyle == INF) fdotfloc = fnorm_inf();	// inf force norm
+      else if (normstyle == TWO) fdotfloc = fnorm_sqr();	// Euclidean force 2-norm
+      else error->all(FLERR,"Illegal min_modify command");
       if (update->multireplica == 0) {
         if (fdotf < update->ftol*update->ftol) return FTOL;
       } else {
diff --git a/src/min_sd.cpp b/src/min_sd.cpp
index 3ded85990d..8541b0ccdf 100644
--- a/src/min_sd.cpp
+++ b/src/min_sd.cpp
@@ -13,6 +13,7 @@
 
 #include "min_sd.h"
 #include <cmath>
+#include "error.h"
 #include "update.h"
 #include "output.h"
 #include "timer.h"
@@ -77,8 +78,10 @@ int MinSD::iterate(int maxiter)
 
     // force tolerance criterion
 
-    if (normstyle == MAX) fdotf = fnorm_max();	// max force norm
-    else fdotf = fnorm_sqr();			// Euclidean force 2-norm
+    if (normstyle == MAX) fdotf = fnorm_max();		// max force norm
+    else if (normstyle == INF) fdotf = fnorm_inf();	// infinite force norm
+    else if (normstyle == TWO) fdotf = fnorm_sqr();	// Euclidean force 2-norm
+    else error->all(FLERR,"Illegal min_modify command");
     if (fdotf < update->ftol*update->ftol) return FTOL;
 
     // set new search direction h to f = -Grad(x)

From 2fad4e0f974eb05e6e549304a150fe4369776a16 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 24 Sep 2019 14:50:55 -0600
Subject: [PATCH 174/237] Commit JT 092419 - corrected read_restart in exchange
 (same correct as in Neel)

---
 src/SPIN/pair_spin_exchange.cpp | 2 +-
 src/SPIN/pair_spin_neel.cpp     | 2 --
 2 files changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index cc28018ad0..7bc2b846a1 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -504,7 +504,7 @@ void PairSpinExchange::read_restart(FILE *fp)
           fread(&J1_mag[i][j],sizeof(double),1,fp);
           fread(&J1_mech[i][j],sizeof(double),1,fp);
           fread(&J2[i][j],sizeof(double),1,fp);
-          fread(&J2[i][j],sizeof(double),1,fp);
+          fread(&J3[i][j],sizeof(double),1,fp);
           fread(&cut_spin_exchange[i][j],sizeof(double),1,fp);
         }
         MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world);
diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp
index 72d445a184..017682593a 100644
--- a/src/SPIN/pair_spin_neel.cpp
+++ b/src/SPIN/pair_spin_neel.cpp
@@ -643,10 +643,8 @@ void PairSpinNeel::allocate()
   memory->create(q3,n+1,n+1,"pair/spin/soc/neel:q3");
 
   memory->create(cutsq,n+1,n+1,"pair/spin/soc/neel:cutsq");
-
 }
 
-
 /* ----------------------------------------------------------------------
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */

From a0974bc09dc544ebe1faf20afbfc0758e4a0ce98 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 24 Sep 2019 15:58:22 -0600
Subject: [PATCH 175/237] Commit JT 092419 - changed the nve/spin lattice
 option - from (yes/no) to (moving/frozen) - changed the doc and all examples

---
 doc/src/fix_nve_spin.txt                      | 20 ++++++++++++-------
 examples/SPIN/bfo/in.spin.bfo                 |  2 +-
 examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc   |  2 +-
 examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp   |  2 +-
 .../SPIN/dipole_spin/in.spin.iron_dipole_cut  |  2 +-
 .../dipole_spin/in.spin.iron_dipole_ewald     |  2 +-
 .../SPIN/dipole_spin/in.spin.iron_dipole_pppm |  2 +-
 examples/SPIN/iron/in.spin.iron               |  2 +-
 examples/SPIN/iron/in.spin.iron_cubic         |  2 +-
 examples/SPIN/nickel/in.spin.nickel           |  2 +-
 examples/SPIN/nickel/in.spin.nickel_cubic     |  2 +-
 examples/SPIN/read_restart/in.spin.read_data  |  2 +-
 examples/SPIN/read_restart/in.spin.restart    |  2 +-
 .../SPIN/read_restart/in.spin.write_restart   |  2 +-
 .../SPIN/setforce_spin/in.spinmin.setforce    |  2 +-
 src/SPIN/fix_nve_spin.cpp                     |  5 +++++
 16 files changed, 32 insertions(+), 21 deletions(-)

diff --git a/doc/src/fix_nve_spin.txt b/doc/src/fix_nve_spin.txt
index 7b382bb6ad..8e6284639b 100644
--- a/doc/src/fix_nve_spin.txt
+++ b/doc/src/fix_nve_spin.txt
@@ -15,22 +15,26 @@ fix ID group-ID nve/spin keyword values :pre
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
 nve/spin = style name of this fix command :l
 keyword = {lattice} :l
-  {lattice} value = {no} or {yes} :pre
+  {lattice} value = {moving} or {frozen}
+    moving = integrate both spin and atomic degress of freedom
+    frozen = integrate spins on a fixed lattice :pre
 :ule
 
 [Examples:]
 
-fix 3 all nve/spin lattice yes
-fix 1 all nve/spin lattice no :pre
+fix 3 all nve/spin lattice moving
+fix 1 all nve/spin lattice frozen :pre
 
 [Description:]
 
 Perform a symplectic integration for the spin or spin-lattice system.
 
 The {lattice} keyword defines if the spins are integrated on a lattice
-of fixed atoms (lattice = no), or if atoms are moving (lattice = yes).
-
-By default (lattice = yes), a spin-lattice integration is performed.
+of fixed atoms (lattice = frozen), or if atoms are moving
+(lattice = moving).
+The first case corresponds to a spin dynamics calculation, and
+the second to a spin-lattice calculation.
+By default a spin-lattice integration is performed (lattice = moving).
 
 The {nve/spin} fix applies a Suzuki-Trotter decomposition to
 the equations of motion of the spin lattice system, following the scheme:
@@ -63,7 +67,9 @@ instead of "array" is also valid.
 
 "atom_style spin"_atom_style.html, "fix nve"_fix_nve.html
 
-[Default:] none
+[Default:] 
+
+The option default is lattice = moving.
 
 :line
 
diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo
index e3c88b0f06..2cd9200121 100644
--- a/examples/SPIN/bfo/in.spin.bfo
+++ b/examples/SPIN/bfo/in.spin.bfo
@@ -32,7 +32,7 @@ neigh_modify 	every 10 check yes delay 20
 
 fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.1 21
-fix 		3 all nve/spin lattice no
+fix 		3 all nve/spin lattice frozen
 
 timestep	0.0002
 
diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
index ea98eeba94..9193faa798 100644
--- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
+++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
@@ -35,7 +35,7 @@ fix_modify 	1 energy yes
 
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
index 3f34838553..b9ede5f09c 100644
--- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
+++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
@@ -37,7 +37,7 @@ neigh_modify 	every 10 check yes delay 20
 fix 		1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
 #fix 		2 all langevin/spin 0.0 0.0 21
 fix 		2 all langevin/spin 0.0 0.1 21
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 
 timestep	0.0001
 
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
index a409fe0563..34f7fea0d3 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
@@ -33,7 +33,7 @@ fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
index 58b44b55fe..f694bc5ddc 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
@@ -35,7 +35,7 @@ fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
index 28d7e4a4bc..4175038ade 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
@@ -36,7 +36,7 @@ fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron
index bb1b0e1b4d..3468575493 100644
--- a/examples/SPIN/iron/in.spin.iron
+++ b/examples/SPIN/iron/in.spin.iron
@@ -33,7 +33,7 @@ neigh_modify 	every 10 check yes delay 20
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
diff --git a/examples/SPIN/iron/in.spin.iron_cubic b/examples/SPIN/iron/in.spin.iron_cubic
index d4703a2959..859d9df0fa 100644
--- a/examples/SPIN/iron/in.spin.iron_cubic
+++ b/examples/SPIN/iron/in.spin.iron_cubic
@@ -31,7 +31,7 @@ fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel
index 0ed2fac410..caa1c940ae 100644
--- a/examples/SPIN/nickel/in.spin.nickel
+++ b/examples/SPIN/nickel/in.spin.nickel
@@ -33,7 +33,7 @@ neigh_modify 	every 10 check yes delay 20
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
diff --git a/examples/SPIN/nickel/in.spin.nickel_cubic b/examples/SPIN/nickel/in.spin.nickel_cubic
index 3c97b284ae..76ea23689a 100644
--- a/examples/SPIN/nickel/in.spin.nickel_cubic
+++ b/examples/SPIN/nickel/in.spin.nickel_cubic
@@ -35,7 +35,7 @@ fix 		1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data
index a450421699..e788ecf67e 100644
--- a/examples/SPIN/read_restart/in.spin.read_data
+++ b/examples/SPIN/read_restart/in.spin.read_data
@@ -20,7 +20,7 @@ neigh_modify 	every 1 check no delay 0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # define outputs and computes
diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart
index 39157fdac4..ccce25b254 100644
--- a/examples/SPIN/read_restart/in.spin.restart
+++ b/examples/SPIN/read_restart/in.spin.restart
@@ -24,7 +24,7 @@ neigh_modify 	every 1 check no delay 0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # define outputs
diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart
index 42f07fd316..c127101093 100644
--- a/examples/SPIN/read_restart/in.spin.write_restart
+++ b/examples/SPIN/read_restart/in.spin.write_restart
@@ -29,7 +29,7 @@ neigh_modify 	every 10 check yes delay 20
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 100.0 0.01 21
 
-fix 		3 all nve/spin lattice no
+fix 		3 all nve/spin lattice frozen
 timestep	0.0001
 
 # compute and output options
diff --git a/examples/SPIN/setforce_spin/in.spinmin.setforce b/examples/SPIN/setforce_spin/in.spinmin.setforce
index 10d4df66ed..822768e0ef 100644
--- a/examples/SPIN/setforce_spin/in.spinmin.setforce
+++ b/examples/SPIN/setforce_spin/in.spinmin.setforce
@@ -35,7 +35,7 @@ fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
 fix_modify	1 energy yes
 fix 		2 fixed_spin setforce/spin 0.0 0.0 0.0
 fix 		3 all langevin/spin 0.0 0.1 21
-fix		4 all nve/spin lattice no 
+fix		4 all nve/spin lattice frozen 
 
 timestep	0.0001
 
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index b1b466b5a4..9b4f1916ae 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -91,12 +91,17 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
 
   // defining lattice_flag
 
+  // changing the lattice option, from (yes,no) -> (moving,frozen)
+  // for now, (yes,no) still works (to avoid user's confusions).
+
   int iarg = 3;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"lattice") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix/NVE/spin command");
       if (strcmp(arg[iarg+1],"no") == 0) lattice_flag = 0;
+      else if (strcmp(arg[iarg+1],"frozen") == 0) lattice_flag = 0;
       else if (strcmp(arg[iarg+1],"yes") == 0) lattice_flag = 1;
+      else if (strcmp(arg[iarg+1],"moving") == 0) lattice_flag = 1;
       else error->all(FLERR,"Illegal fix/NVE/spin command");
       iarg += 2;
     } else error->all(FLERR,"Illegal fix/NVE/spin command");

From a6a78208aab5341b18c5f303cc563980132a607e Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 24 Sep 2019 16:01:37 -0600
Subject: [PATCH 176/237] Commit3 JT 092419 - modified other doc files

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

diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt
index e4065adad5..e5dccc5e57 100644
--- a/doc/src/fix_langevin_spin.txt
+++ b/doc/src/fix_langevin_spin.txt
@@ -50,7 +50,7 @@ As an example:
 
 fix 1 all precession/spin zeeman 0.01 0.0 0.0 1.0
 fix 2 all langevin/spin 300.0 0.01 21
-fix 3 all nve/spin lattice yes :pre
+fix 3 all nve/spin lattice moving :pre
 
 is correct, but defining a force/spin command after the langevin/spin command
 would give an error message.

From bfacab7be7565f5ac8f21b21cf9f18ba3e47e3cc Mon Sep 17 00:00:00 2001
From: "Jibril B. Coulibaly" <jibril.coulibaly@gmail.com>
Date: Wed, 25 Sep 2019 08:55:33 -0500
Subject: [PATCH 177/237] remove non-compliant comments

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

diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 334c6a471e..0b1a6eb09a 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -464,8 +464,8 @@ void PairGranular::compute(int eflag, int vflag)
             } else fs1 = fs2 = fs3 = 0.0;
           }
         } else { // classic pair gran/hooke (no history)
-          fs = damp_tangential*vrel; // From documentation: F_{t,damp} = - \eta_t v_{t,rel}, no need for extra `meff`
-          if (vrel != 0.0) Ft = MIN(Fscrit,fs) / vrel; // From documentation: critical force `Fscrit` used, not elastic normal force `Fne`
+          fs = damp_tangential*vrel;
+          if (vrel != 0.0) Ft = MIN(Fscrit,fs) / vrel;
           else Ft = 0.0;
           fs1 = -Ft*vtr1;
           fs2 = -Ft*vtr2;
@@ -635,7 +635,7 @@ void PairGranular::compute(int eflag, int vflag)
             torque[j][2] -= torroll3;
           }
         }
-        if (evflag) ev_tally_xyz(i,j,nlocal,0,//Should `newton_pair` passed instead of 0 ?
+        if (evflag) ev_tally_xyz(i,j,nlocal,0,
             0.0,0.0,fx,fy,fz,delx,dely,delz);
       }
     }
@@ -1475,7 +1475,6 @@ double PairGranular::single(int i, int j, int itype, int jtype,
       if (neighprev >= jnum) neighprev = 0;
       if (jlist[neighprev] == j) break;
     }
-	// the `history` pointer must not be modified here in single() function. already calculated in the compute() function. If modified here it changes the pair forces that have friction/twisting/rolling and history effects !
     history = &allhistory[size_history*neighprev];
   }
 
@@ -1539,8 +1538,8 @@ double PairGranular::single(int i, int j, int itype, int jtype,
         fs1 *= Fscrit/fs;
         fs2 *= Fscrit/fs;
         fs3 *= Fscrit/fs;
-		fs *= Fscrit/fs; // saves the correct value of `fs` to svector
-      } else fs1 = fs2 = fs3 = fs = 0.0; // saves the correct of `fs` value to svector
+		fs *= Fscrit/fs;
+      } else fs1 = fs2 = fs3 = fs = 0.0;
     }
 
   // classic pair gran/hooke (no history)
@@ -1551,7 +1550,7 @@ double PairGranular::single(int i, int j, int itype, int jtype,
     fs1 = -Ft*vtr1;
     fs2 = -Ft*vtr2;
     fs3 = -Ft*vtr3;
-	fs = Ft*vrel; // saves the correct value of `fs` to svector
+	fs = Ft*vrel;
   }
 
   //****************************************
@@ -1596,8 +1595,8 @@ double PairGranular::single(int i, int j, int itype, int jtype,
         fr1 *= Frcrit/fr;
         fr2 *= Frcrit/fr;
         fr3 *= Frcrit/fr;
-		fr *= Frcrit/fr; // saves the correct value of `fr` to svector
-      } else fr1 = fr2 = fr3 = fr = 0.0; // saves the correct value of `fr` to svector
+		fr *= Frcrit/fr;
+      } else fr1 = fr2 = fr3 = fr = 0.0;
     }
 
   }

From 107369518e19ae0eede5d4c2af181f438e3c2ccb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2019 13:36:18 -0400
Subject: [PATCH 178/237] replace non-ASCII characters with their ASCII
 equivalents

# Conflicts:
#	doc/src/fix_wall_stochastic.txt
---
 doc/src/fix.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index 3fc0067e1a..fd281bce83 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -188,7 +188,7 @@ accelerated styles exist.
 "box/relax"_fix_box_relax.html - relax box size during energy minimization
 "client/md"_fix_client_md.html - MD client for client/server simulations
 "cmap"_fix_cmap.html - enables CMAP cross-terms of the CHARMM force field
-"colvars"_fix_colvars.html - interface to the collective variables “Colvars” library
+"colvars"_fix_colvars.html - interface to the collective variables "Colvars" library
 "controller"_fix_controller.html - apply control loop feedback mechanism
 "deform"_fix_deform.html - change the simulation box size/shape
 "deposit"_fix_deposit.html - add new atoms above a surface
@@ -221,7 +221,7 @@ accelerated styles exist.
 "heat"_fix_heat.html - add/subtract momentum-conserving heat
 "hyper/global"_fix_hyper_global.html - global hyperdynamics
 "hyper/local"_fix_hyper_local.html - local hyperdynamics
-"imd"_fix_imd.html - implements the “Interactive MD” (IMD) protocol
+"imd"_fix_imd.html - implements the "Interactive MD" (IMD) protocol
 "indent"_fix_indent.html - impose force due to an indenter
 "ipi"_fix_ipi.html - enable LAMMPS to run as a client for i-PI path-integral simulations
 "langevin"_fix_langevin.html - Langevin temperature control

From a5db0463ecebacf7d465653c6bc2dcbceacac03d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2019 13:36:57 -0400
Subject: [PATCH 179/237] list lines in doc source files with non-ASCII
 characters

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

diff --git a/doc/Makefile b/doc/Makefile
index 5c679440b8..a702d5d169 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -69,6 +69,7 @@ html: $(OBJECTS) $(ANCHORCHECK)
 		sphinx-build $(SPHINXEXTRA) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\
 		echo "############################################" ;\
 		doc_anchor_check src/*.txt ;\
+		env LC_ALL=C grep -n '[^ -~]' src/*.txt ;\
 		echo "############################################" ;\
 		deactivate ;\
 	)

From 5d88e125832b22de58f2aefe2f1cafa0c04dd51d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Sep 2019 14:33:07 -0400
Subject: [PATCH 180/237] correct model comment and remove trailing whitespace

---
 examples/gcmc/CO2.txt | 14 +++++++-------
 examples/gcmc/H2O.txt | 14 +++++++-------
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/examples/gcmc/CO2.txt b/examples/gcmc/CO2.txt
index 72e593e3f2..c9fb8616c2 100644
--- a/examples/gcmc/CO2.txt
+++ b/examples/gcmc/CO2.txt
@@ -12,15 +12,15 @@ Coords
 
 Types
 
-1        1  
-2        2   
-3        2  
+1        1
+2        2
+3        2
 
-Charges 
+Charges
 
-1        0.7 
-2       -0.35   
-3       -0.35    
+1        0.7
+2       -0.35
+3       -0.35
 
 Bonds
 
diff --git a/examples/gcmc/H2O.txt b/examples/gcmc/H2O.txt
index b56f869693..e5a5e4fe93 100644
--- a/examples/gcmc/H2O.txt
+++ b/examples/gcmc/H2O.txt
@@ -1,4 +1,4 @@
-# CO2 molecule file. TraPPE model.
+# Water molecule. SPC/E model.
 
 3 atoms
 2 bonds
@@ -12,15 +12,15 @@ Coords
 
 Types
 
-1        1  
-2        2   
-3        2  
+1        1
+2        2
+3        2
 
-Charges 
+Charges
 
 1       -0.8472
-2        0.4236 
-3        0.4236  
+2        0.4236
+3        0.4236
 
 Bonds
 

From 2be848e5df604d491e21fb11983c474652428f67 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 25 Sep 2019 15:41:45 -0600
Subject: [PATCH 181/237] Remove team from compute_yi

---
 src/KOKKOS/pair_snap_kokkos.h      |  2 +-
 src/KOKKOS/pair_snap_kokkos_impl.h |  8 ++++----
 src/KOKKOS/sna_kokkos.h            |  2 +-
 src/KOKKOS/sna_kokkos_impl.h       | 26 ++++++++++++++------------
 4 files changed, 20 insertions(+), 18 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 2193e9ff24..c37236df36 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -85,7 +85,7 @@ public:
   void operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeBi>::member_type& team) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi>::member_type& team) const;
+  void operator() (TagPairSNAPComputeYi,const int& ii) const;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (TagPairSNAPComputeDuidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDuidrj>::member_type& team) const;
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 95afcc5ec7..df16309fc5 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -250,7 +250,8 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     Kokkos::parallel_for("ComputeBeta",policy_beta,*this);
 
     //ComputeYi
-    typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(chunk_size,yi_team_size,vector_length);
+    //typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(chunk_size,yi_team_size,vector_length);
+    typename Kokkos::RangePolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(0,chunk_size);
     Kokkos::parallel_for("ComputeYi",policy_yi,*this);
 
     //ComputeDuidrj
@@ -529,10 +530,9 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeUi,const typename
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi>::member_type& team) const {
-  int ii = team.league_rank();
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeYi,const int &ii) const {
   SNAKokkos<DeviceType> my_sna = snaKK;
-  my_sna.compute_yi(team,ii,d_beta);
+  my_sna.compute_yi(ii,d_beta);
 }
 
 template<class DeviceType>
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 2dbfdcb47c..589b0ba971 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -90,7 +90,7 @@ inline
   KOKKOS_INLINE_FUNCTION
   void compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int);    // ForceSNAP
   KOKKOS_INLINE_FUNCTION
-  void compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int,
+  void compute_yi(int,
    const Kokkos::View<F_FLOAT**, DeviceType> &beta); // ForceSNAP
   KOKKOS_INLINE_FUNCTION
   void compute_bi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int);    // ForceSNAP
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 36765e9cd6..4eb3ae9a4e 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -386,25 +386,27 @@ void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceT
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom,
+void SNAKokkos<DeviceType>::compute_yi(int iatom,
  const Kokkos::View<F_FLOAT**, DeviceType> &beta)
 {
   double betaj;
   const int ii = iatom;
 
-  {
-    Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist.extent(1)),
-        [&] (const int& i) {
+  //{
+    //Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist.extent(1)),
+    //    [&] (const int& i) {
+  for (int i = 0; i < ylist.extent(1); i++) {
       ylist(iatom,i).re = 0.0;
       ylist(iatom,i).im = 0.0;
-    });
-  }
+    }
+  //  });
+  //}
 
   //int flopsum = 0;
 
-  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
-      [&] (const int& jjz) {
-  //for(int jjz = 0; jjz < idxz_max; jjz++) {
+  //Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
+  //    [&] (const int& jjz) {
+  for (int jjz = 0; jjz < idxz_max; jjz++) {
     const int j1 = idxz[jjz].j1;
     const int j2 = idxz[jjz].j2;
     const int j = idxz[jjz].j;
@@ -474,12 +476,12 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
       betaj = beta(ii,jjb)*(j1+1)/(j+1.0);
     }
 
-  Kokkos::single(Kokkos::PerThread(team), [&] () {
+  //Kokkos::single(Kokkos::PerThread(team), [&] () {
     Kokkos::atomic_add(&(ylist(iatom,jju).re), betaj*ztmp_r);
     Kokkos::atomic_add(&(ylist(iatom,jju).im), betaj*ztmp_i);
-  });
+  //});
 
-  }); // end loop over jjz
+  }//); // end loop over jjz
 
   //printf("sum %i\n",flopsum);
 }

From e53a9acedafd6a7878d4056718d43e20269a8a71 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 25 Sep 2019 16:15:25 -0600
Subject: [PATCH 182/237] WIP

---
 src/KOKKOS/pair_snap_kokkos_impl.h |  3 ++-
 src/KOKKOS/sna_kokkos.h            |  3 ++-
 src/KOKKOS/sna_kokkos_impl.h       | 35 ++++++++++++++++--------------
 3 files changed, 23 insertions(+), 18 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index df16309fc5..ed701393e4 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -250,8 +250,9 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     Kokkos::parallel_for("ComputeBeta",policy_beta,*this);
 
     //ComputeYi
+    int idxz_max = snaKK.idxz_max;
     //typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(chunk_size,yi_team_size,vector_length);
-    typename Kokkos::RangePolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(0,chunk_size);
+    typename Kokkos::RangePolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(0,chunk_size*idxz_max);
     Kokkos::parallel_for("ComputeYi",policy_yi,*this);
 
     //ComputeDuidrj
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index 589b0ba971..88cf963ee8 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -138,6 +138,8 @@ inline
   // derivatives of data
   t_sna_4c dulist;
 
+  int idxcg_max, idxu_max, idxz_max, idxb_max;
+
 private:
   double rmin0, rfac0;
 
@@ -145,7 +147,6 @@ private:
   // Same across all SNAKokkos
   Kokkos::View<SNAKK_ZINDICES*, DeviceType> idxz;
   Kokkos::View<SNAKK_BINDICES*, DeviceType> idxb;
-  int idxcg_max, idxu_max, idxz_max, idxb_max;
   Kokkos::View<int***, DeviceType> idxcg_block;
   Kokkos::View<int*, DeviceType> idxu_block;
   Kokkos::View<int***, DeviceType> idxz_block;
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 4eb3ae9a4e..60928a6515 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -386,27 +386,30 @@ void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceT
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_yi(int iatom,
+void SNAKokkos<DeviceType>::compute_yi(int iter,
  const Kokkos::View<F_FLOAT**, DeviceType> &beta)
 {
   double betaj;
-  const int ii = iatom;
+  const int iatom = iter / idxz_max;
+  const int jjz = iter % idxz_max;
+  const int jju = idxz[jjz].jju;
 
   //{
     //Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist.extent(1)),
     //    [&] (const int& i) {
-  for (int i = 0; i < ylist.extent(1); i++) {
-      ylist(iatom,i).re = 0.0;
-      ylist(iatom,i).im = 0.0;
-    }
+  //for (int i = 0; i < ylist.extent(1); i++) {
+      ylist(iatom,jju) = {0.0,0.0};
+  //  }
   //  });
   //}
 
+
+
   //int flopsum = 0;
 
   //Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
   //    [&] (const int& jjz) {
-  for (int jjz = 0; jjz < idxz_max; jjz++) {
+  //for (int jjz = 0; jjz < idxz_max; jjz++) {
     const int j1 = idxz[jjz].j1;
     const int j2 = idxz[jjz].j2;
     const int j = idxz[jjz].j;
@@ -453,27 +456,27 @@ void SNAKokkos<DeviceType>::compute_yi(int iatom,
     } // end loop over ib
 
     // apply to z(j1,j2,j,ma,mb) to unique element of y(j)
-    // find right y_list[jju] and beta(ii,jjb) entries
+    // find right y_list[jju] and beta(iatom,jjb) entries
     // multiply and divide by j+1 factors
     // account for multiplicity of 1, 2, or 3
 
-    const int jju = idxz[jjz].jju;
+    //const int jju = idxz[jjz].jju;
 
   // pick out right beta value
 
     if (j >= j1) {
       const int jjb = idxb_block(j1,j2,j);
       if (j1 == j) {
-        if (j2 == j) betaj = 3*beta(ii,jjb);
-        else betaj = 2*beta(ii,jjb);
-      } else betaj = beta(ii,jjb); 
+        if (j2 == j) betaj = 3*beta(iatom,jjb);
+        else betaj = 2*beta(iatom,jjb);
+      } else betaj = beta(iatom,jjb); 
     } else if (j >= j2) {
       const int jjb = idxb_block(j,j2,j1);
-      if (j2 == j) betaj = 2*beta(ii,jjb)*(j1+1)/(j+1.0);
-      else betaj = beta(ii,jjb)*(j1+1)/(j+1.0);
+      if (j2 == j) betaj = 2*beta(iatom,jjb)*(j1+1)/(j+1.0);
+      else betaj = beta(iatom,jjb)*(j1+1)/(j+1.0);
     } else {
       const int jjb = idxb_block(j2,j,j1);
-      betaj = beta(ii,jjb)*(j1+1)/(j+1.0);
+      betaj = beta(iatom,jjb)*(j1+1)/(j+1.0);
     }
 
   //Kokkos::single(Kokkos::PerThread(team), [&] () {
@@ -481,7 +484,7 @@ void SNAKokkos<DeviceType>::compute_yi(int iatom,
     Kokkos::atomic_add(&(ylist(iatom,jju).im), betaj*ztmp_i);
   //});
 
-  }//); // end loop over jjz
+  //}//); // end loop over jjz
 
   //printf("sum %i\n",flopsum);
 }

From b771225f3d7435b942334bd611eba522d534179b Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Wed, 25 Sep 2019 17:19:27 -0700
Subject: [PATCH 183/237] Edit gjf option syntax within fix_langevin.txt

---
 doc/src/fix_langevin.txt | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index 8d489a27d1..e77e676158 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -24,9 +24,10 @@ keyword = {angmom} or {omega} or {scale} or {tally} or {zero} :l
   {angmom} value = {no} or factor
     {no} = do not thermostat rotational degrees of freedom via the angular momentum
     factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric scale factor as discussed below
-  {gjf} value = {no} or {yes}
+  {gjf} value = {no} or {vfull} or {vhalf}
     {no} = use standard formulation
-    {yes} = use Gronbech-Jensen/Farago formulation
+    {vfull} = use Gronbech-Jensen/Farago formulation
+    {vhalf} = use 2GJ formulation
   {omega} value = {no} or {yes}
     {no} = do not thermostat rotational degrees of freedom via the angular velocity
     {yes} = do thermostat rotational degrees of freedom via the angular velocity

From 5927f056c58e6d03fe3112ac497ed11973bd2ed2 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Wed, 25 Sep 2019 17:22:15 -0700
Subject: [PATCH 184/237] Removed redundant and out of scope gjf info from
 fix_langevin.txt

---
 doc/src/fix_langevin.txt | 14 --------------
 1 file changed, 14 deletions(-)

diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index e77e676158..07d8b274aa 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -255,20 +255,6 @@ Regardless of the choice of output velocity, the sampling of the configurational
 distribution of atom positions is the same, and linearly consistent with the
 target temperature.
 
-An example of a reason why to use the {gjf} keyword is the freedom to take a larger time step,
-up to the stability limit, while maintaining robust statistics. It is crucial to
-recall that while the equilibrium statistics is appropriately sampled, the correct dynamics
-of the trajectories may not be for large time steps, as is the case for all thermostats.
-All thermostats provide good statistics and dynamics for small time steps.
-The 2GJ half-step velocity {vhalf} samples the correct velocity distribution for the {gjf} trajectory.
-
-This updated implementation of the {gjf} thermostat includes the choice between
-outputting either the on-site {vfull} or half-step {vhalf} velocity. The on-site
-velocity has been updated to be the GJF on-site velocity, and the half-step
-velocity is the statistically correct 2GJ velocity. The implementation
-also takes advantage of Gaussian distributed random numbers in order to achieve
-correct fluctuations.
-
 :line
 
 Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are

From ca159b7b201893e6be10a784f8ceedd47d08d802 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Wed, 25 Sep 2019 17:30:41 -0700
Subject: [PATCH 185/237] Fix langevin removed gjf special message and adapted
 whitespace style

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

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index b5777cb5a4..f805fddb4b 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -112,10 +112,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"gjf") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
       if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; osflag = 0;}
-      else if (strcmp(arg[iarg+1],"yes") == 0)
-        error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull");
-      else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; osflag = 0;}
-      else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; osflag = 1;}
+      else if (strcmp(arg[iarg+1],"vfull") == 0) {
+      gjfflag = 1;
+      osflag = 1;
+      }
+      else if (strcmp(arg[iarg+1],"vhalf") == 0) {
+      gjfflag = 1;
+      osflag = 0;
+      }
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"omega") == 0) {

From 67a284c28ada485fbd99dad05d96ea3c2478cef6 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 26 Sep 2019 11:44:12 -0600
Subject: [PATCH 186/237] Collapse loop in compute_zi

---
 src/KOKKOS/pair_snap_kokkos.h      |  2 +-
 src/KOKKOS/pair_snap_kokkos_impl.h |  8 ++--
 src/KOKKOS/sna_kokkos.h            | 32 ++++---------
 src/KOKKOS/sna_kokkos_impl.h       | 76 +++++++++++++++---------------
 4 files changed, 52 insertions(+), 66 deletions(-)

diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 7f2a6a14d5..8586c4bdab 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -80,7 +80,7 @@ public:
   void operator() (TagPairSNAPComputeUi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi>::member_type& team) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeZi>::member_type& team) const;
+  void operator() (TagPairSNAPComputeZi,const int& ii) const;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeBi>::member_type& team) const;
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 0c4bc79c54..02c8554fa5 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -230,7 +230,8 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     //Compute bispectrum
     if (quadraticflag || eflag) {
       //ComputeZi
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeZi> policy_zi(chunk_size,team_size,vector_length);
+      int idxz_max = snaKK.idxz_max;
+      typename Kokkos::RangePolicy<DeviceType, TagPairSNAPComputeZi> policy_zi(0,chunk_size*idxz_max);
       Kokkos::parallel_for("ComputeZi",policy_zi,*this);
 
       //ComputeBi
@@ -540,10 +541,9 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeYi,const int& ii)
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeZi>::member_type& team) const {
-  int ii = team.league_rank();
+void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeZi,const int& ii) const {
   SNAKokkos<DeviceType> my_sna = snaKK;
-  my_sna.compute_zi(team,ii);
+  my_sna.compute_zi(ii);
 }
 
 template<class DeviceType>
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index af16daf970..7aa154c3d5 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -29,27 +29,17 @@ typedef double SNAreal;
 
 //typedef struct { SNAreal re, im; } SNAcomplex;
 struct alignas(2*sizeof(SNAreal)) SNAcomplex{
-    SNAreal re, im;
+  SNAreal re, im;
 
-    KOKKOS_INLINE_FUNCTION
-    SNAcomplex() : re(0),im(0)
-    {;}
+  KOKKOS_INLINE_FUNCTION
+  SNAcomplex() : re(0),im(0)
+  {}
 
-    KOKKOS_INLINE_FUNCTION
-    SNAcomplex(SNAreal real_in, SNAreal imag_in)
-        :re(real_in),im(imag_in)
-    {;}
-
-#ifdef __CUDACC__
-    KOKKOS_INLINE_FUNCTION
-    SNAcomplex(double2 ref)
-        :re(ref.x),im(ref.y)
-    {;}
-
-    operator double2() { return make_double2(re,im); }
-#endif
-
-} ;
+  KOKKOS_INLINE_FUNCTION
+  SNAcomplex(SNAreal real_in, SNAreal imag_in)
+      :re(real_in),im(imag_in)
+  {}
+};
 
 //struct SNAKK_ZINDICES {
 //  int j1, j2, j, ma1min, ma2max, mb1min, mb2max, na, nb, jju;
@@ -125,8 +115,6 @@ inline
 
 inline
   void transpose_ulisttot();
-inline
-  void zero_yi();
 
   // functions for bispectrum coefficients
   KOKKOS_INLINE_FUNCTION
@@ -136,7 +124,7 @@ inline
   KOKKOS_INLINE_FUNCTION
   void compute_ui_orig(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int, int); // ForceSNAP
   KOKKOS_INLINE_FUNCTION
-  void compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int);    // ForceSNAP
+  void compute_zi(const int&);    // ForceSNAP
   KOKKOS_INLINE_FUNCTION
   void zero_yi(const int&);
   KOKKOS_INLINE_FUNCTION
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index 38f7b16ed4..3e4ebc2e42 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -289,54 +289,52 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom)
+void SNAKokkos<DeviceType>::compute_zi(const int& iter)
 {
-  Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
-      [&] (const int& jjz) {
-  //for(int jjz = 0; jjz < idxz_max; jjz++) {
-    const int j1 = idxz(jjz,0);
-    const int j2 = idxz(jjz,1);
-    const int j = idxz(jjz,2);
-    const int ma1min = idxz(jjz,3);
-    const int ma2max = idxz(jjz,4);
-    const int mb1min = idxz(jjz,5);
-    const int mb2max = idxz(jjz,6);
-    const int na = idxz(jjz,7);
-    const int nb = idxz(jjz,8);
+  const int iatom = iter / idxz_max;
+  const int jjz = iter % idxz_max;
 
-    const double* cgblock = cglist.data() + idxcg_block(j1,j2,j);
+  const int j1 = idxz(jjz,0);
+  const int j2 = idxz(jjz,1);
+  const int j = idxz(jjz,2);
+  const int ma1min = idxz(jjz,3);
+  const int ma2max = idxz(jjz,4);
+  const int mb1min = idxz(jjz,5);
+  const int mb2max = idxz(jjz,6);
+  const int na = idxz(jjz,7);
+  const int nb = idxz(jjz,8);
 
-    zlist(iatom,jjz).re = 0.0; 
-    zlist(iatom,jjz).im = 0.0;
+  const double* cgblock = cglist.data() + idxcg_block(j1,j2,j);
 
-    int jju1 = idxu_block[j1] + (j1+1)*mb1min;
-    int jju2 = idxu_block[j2] + (j2+1)*mb2max;
-    int icgb = mb1min*(j2+1) + mb2max;
-    for(int ib = 0; ib < nb; ib++) {
+  zlist(iatom,jjz).re = 0.0; 
+  zlist(iatom,jjz).im = 0.0;
 
-      double suma1_r = 0.0;
-      double suma1_i = 0.0;
+  int jju1 = idxu_block[j1] + (j1+1)*mb1min;
+  int jju2 = idxu_block[j2] + (j2+1)*mb2max;
+  int icgb = mb1min*(j2+1) + mb2max;
+  for(int ib = 0; ib < nb; ib++) {
 
-      int ma1 = ma1min;
-      int ma2 = ma2max;
-      int icga = ma1min*(j2+1) + ma2max;
-      for(int ia = 0; ia < na; ia++) {
-        suma1_r += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).re - ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).im);
-        suma1_i += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).im + ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).re);
-        ma1++;
-        ma2--;
-        icga += j2;
-      } // end loop over ia
+    double suma1_r = 0.0;
+    double suma1_i = 0.0;
 
-      zlist(iatom,jjz).re += cgblock[icgb] * suma1_r;
-      zlist(iatom,jjz).im += cgblock[icgb] * suma1_i;
+    int ma1 = ma1min;
+    int ma2 = ma2max;
+    int icga = ma1min*(j2+1) + ma2max;
+    for(int ia = 0; ia < na; ia++) {
+      suma1_r += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).re - ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).im);
+      suma1_i += cgblock[icga] * (ulisttot(iatom,jju1+ma1).re * ulisttot(iatom,jju2+ma2).im + ulisttot(iatom,jju1+ma1).im * ulisttot(iatom,jju2+ma2).re);
+      ma1++;
+      ma2--;
+      icga += j2;
+    } // end loop over ia
 
-      jju1 += j1+1;
-      jju2 -= j2+1;
-      icgb += j2;
-    } // end loop over ib
+    zlist(iatom,jjz).re += cgblock[icgb] * suma1_r;
+    zlist(iatom,jjz).im += cgblock[icgb] * suma1_i;
 
-  }); // end loop over jjz
+    jju1 += j1+1;
+    jju2 -= j2+1;
+    icgb += j2;
+  } // end loop over ib
 }
 
 /* ----------------------------------------------------------------------

From 8c4798b692c714c44a3eb335026321b82063ddb0 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-041-207.ucdavis.edu>
Date: Thu, 26 Sep 2019 12:39:55 -0700
Subject: [PATCH 187/237] added dynamical matrix python script

---
 .../dynamical_matrix_command/python/README.md | 12 ++++++
 .../dynamical_matrix_command/python/dynmat.py | 42 +++++++++++++++++++
 2 files changed, 54 insertions(+)
 create mode 100755 examples/USER/phonon/dynamical_matrix_command/python/README.md
 create mode 100644 examples/USER/phonon/dynamical_matrix_command/python/dynmat.py

diff --git a/examples/USER/phonon/dynamical_matrix_command/python/README.md b/examples/USER/phonon/dynamical_matrix_command/python/README.md
new file mode 100755
index 0000000000..5b3c11febd
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/python/README.md
@@ -0,0 +1,12 @@
+# LAMMPS LATTICE DYNAMICS COMMANDS
+
+## DYNAMICAL MATRIX CALCULATOR
+
+This directory contains the ingredients to calculate a dynamical matrix with python.  
+
+Example:
+```
+python dynmat.py
+```
+
+## Requires: MANYBODY and MOLECULE packages and the Python Library Interface
diff --git a/examples/USER/phonon/dynamical_matrix_command/python/dynmat.py b/examples/USER/phonon/dynamical_matrix_command/python/dynmat.py
new file mode 100644
index 0000000000..2a3a0b5a2f
--- /dev/null
+++ b/examples/USER/phonon/dynamical_matrix_command/python/dynmat.py
@@ -0,0 +1,42 @@
+"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019"""
+# from mpi4py import MPI
+from lammps import lammps
+import numpy as np
+
+# comm = MPI.COMM_WORLD
+# rank = comm.Get_rank()
+
+""" LAMMPS  VARIABLES """
+
+# data files
+infile = "silicon_input_file.lmp"
+ff_file = "ff-silicon.lmp"
+
+# full output useful for testing
+lmp = lammps()
+
+# reduced output useful reducing IO for production runs
+# lmp = lammps(cmdargs=["-screen", "none", "-log", "none"])
+
+# lammps commands
+lmp.command("atom_style full")
+lmp.command("units metal")
+lmp.command("processors * * *")
+lmp.command("neighbor 1 bin")
+lmp.command("boundary p p p")
+
+# read data and force field file
+lmp.command("read_data {}".format(infile))
+lmp.file("{}".format(ff_file))
+
+lmp.command("dynamical_matrix all eskm 0.000001 file dynmat.dat")
+
+dynmat = np.loadtxt("dynmat.dat")
+dynlen = int(3*np.sqrt(len(dynmat)/3))
+dynmat = dynmat.reshape((dynlen, dynlen))
+
+eigvals, eigvecs = np.linalg.eig(dynmat)
+
+# frequencies in THz
+omegas = np.sqrt(np.abs(eigvals))
+print(omegas)

From 12803b7dcfd8f04cd604e0ce1f6696391f34fa5e Mon Sep 17 00:00:00 2001
From: "Jibril B. Coulibaly" <jibril.coulibaly@gmail.com>
Date: Thu, 26 Sep 2019 16:01:24 -0500
Subject: [PATCH 188/237] add newton_pair flag to ev_tally_xyz function

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

diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 0b1a6eb09a..43bcec5181 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -635,7 +635,7 @@ void PairGranular::compute(int eflag, int vflag)
             torque[j][2] -= torroll3;
           }
         }
-        if (evflag) ev_tally_xyz(i,j,nlocal,0,
+        if (evflag) ev_tally_xyz(i,j,nlocal,force->newton_pair,
             0.0,0.0,fx,fy,fz,delx,dely,delz);
       }
     }

From 23040a98f8e87b4b3bddc5cb66b221cba0040465 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 28 Sep 2019 23:10:34 -0600
Subject: [PATCH 189/237] adds an angle constraint option for reacting
 molecules

also, previously, reaction templates had to contain more than two atoms
---
 doc/src/fix_bond_react.txt       |  17 +++--
 src/USER-MISC/fix_bond_react.cpp | 112 ++++++++++++++++++++++++-------
 src/USER-MISC/fix_bond_react.h   |   4 +-
 3 files changed, 104 insertions(+), 29 deletions(-)

diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt
index 4f4506944f..fb8ed95afb 100644
--- a/doc/src/fix_bond_react.txt
+++ b/doc/src/fix_bond_react.txt
@@ -266,7 +266,7 @@ either 'none' or 'charges.' Further details are provided in the
 discussion of the 'update_edges' keyword. The fourth optional section
 begins with the keyword 'Constraints' and lists additional criteria
 that must be satisfied in order for the reaction to occur. Currently,
-there is one type of constraint available, as discussed below.
+there are two types of constraints available, as discussed below.
 
 A sample map file is given below:
 
@@ -300,14 +300,23 @@ Equivalences :pre
 :line
 
 Any number of additional constraints may be specified in the
-Constraints section of the map file. Currently there is one type of
-additional constraint, of type 'distance', whose syntax is as follows:
+Constraints section of the map file. The constraint of type 'distance'
+has syntax as follows:
 
 distance {ID1} {ID2} {rmin} {rmax} :pre
 
 where 'distance' is the required keyword, {ID1} and {ID2} are
 pre-reaction atom IDs, and these two atoms must be separated by a
-distance between {rmin} and {rmax} for the reaction to occur. This
+distance between {rmin} and {rmax} for the reaction to occur.
+
+The constraint of type 'angle' has the following syntax:
+
+angle {ID1} {ID2} {ID3} {amin} {amax} :pre
+
+where 'angle' is the required keyword, {ID1}, {ID2} and {ID3} are
+pre-reaction atom IDs, and these three atoms must form an angle
+between {amin} and {amax} for the reaction to occur (where {ID2} is
+the central atom). Angles must be specified in degrees. This
 constraint can be used to enforce a certain orientation between
 reacting molecules.
 
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 6b61a7b84d..5bf6ed68b9 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -35,6 +35,7 @@ Contributing Author: Jacob Gissinger (jacob.gissinger@colorado.edu)
 #include "molecule.h"
 #include "group.h"
 #include "citeme.h"
+#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
@@ -42,6 +43,7 @@ Contributing Author: Jacob Gissinger (jacob.gissinger@colorado.edu)
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
+using namespace MathConst;
 
 static const char cite_fix_bond_react[] =
   "fix bond/react:\n\n"
@@ -57,7 +59,7 @@ static const char cite_fix_bond_react[] =
 #define BIG 1.0e20
 #define DELTA 16
 #define MAXGUESS 20 // max # of guesses allowed by superimpose algorithm
-#define MAXCONARGS 5 // max # of arguments for any type of constraint
+#define MAXCONARGS 7 // max # of arguments for any type of constraint + rxnID
 
 // various statuses of superimpose algorithm:
 // ACCEPT: site successfully matched to pre-reacted template
@@ -68,6 +70,9 @@ static const char cite_fix_bond_react[] =
 // RESTORE: restore mode, load most recent restore point
 enum{ACCEPT,REJECT,PROCEED,CONTINUE,GUESSFAIL,RESTORE};
 
+// types of available reaction constraints
+enum{DISTANCE,ANGLE};
+
 /* ---------------------------------------------------------------------- */
 
 FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
@@ -94,6 +99,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   global_freq = 1;
   extvector = 0;
   rxnID = 0;
+  nconstraints = 0;
   status = PROCEED;
 
   nxspecial = NULL;
@@ -169,8 +175,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   memory->create(limit_duration,nreacts,"bond/react:limit_duration");
   memory->create(stabilize_steps_flag,nreacts,"bond/react:stabilize_steps_flag");
   memory->create(update_edges_flag,nreacts,"bond/react:update_edges_flag");
-  memory->create(nconstraints,nreacts,"bond/react:nconstraints");
-  memory->create(constraints,nreacts,MAXCONARGS,"bond/react:constraints");
+  memory->create(constraints,1,MAXCONARGS,"bond/react:constraints");
   memory->create(iatomtype,nreacts,"bond/react:iatomtype");
   memory->create(jatomtype,nreacts,"bond/react:jatomtype");
   memory->create(ibonding,nreacts,"bond/react:ibonding");
@@ -188,7 +193,6 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     max_rxn[i] = INT_MAX;
     stabilize_steps_flag[i] = 0;
     update_edges_flag[i] = 0;
-    nconstraints[i] = 0;
     // set default limit duration to 60 timesteps
     limit_duration[i] = 60;
     reaction_count[i] = 0;
@@ -1138,6 +1142,22 @@ void FixBondReact::superimpose_algorithm()
       glove[myjbonding-1][1] = created[lcl_inst][1][rxnID];
       glove_counter++;
 
+      // special case, only two atoms in reaction templates
+      // then: bonding onemol_nxspecials guaranteed to be equal, and either 0 or 1
+      if (glove_counter == onemol->natoms) {
+        tagint local_atom1 = atom->map(glove[myibonding-1][1]);
+        tagint local_atom2 = atom->map(glove[myjbonding-1][1]);
+        if ( (nxspecial[local_atom1][0] == onemol_nxspecial[myibonding-1][0] &&
+              nxspecial[local_atom2][0] == nxspecial[local_atom1][0]) &&
+             (nxspecial[local_atom1][0] == 0 ||
+              xspecial[local_atom1][0] == atom->tag[local_atom2]) &&
+             check_constraints() ) {
+          status = ACCEPT;
+          glove_ghostcheck();
+        } else
+          status = REJECT;
+      }
+
       avail_guesses = 0;
 
       for (int i = 0; i < max_natoms; i++)
@@ -1617,21 +1637,50 @@ evaluate constraints: return 0 if any aren't satisfied
 
 int FixBondReact::check_constraints()
 {
-  tagint atom1,atom2;
+  tagint atom1,atom2,atom3;
   double delx,dely,delz,rsq;
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double rsq1,rsq2,r1,r2,c;
 
   double **x = atom->x;
 
-  for (int i = 0; i < nconstraints[rxnID]; i++) {
-    if (constraints[rxnID][0] == 0) { // 'distance' type
-      atom1 = atom->map(glove[(int) constraints[rxnID][1]-1][1]);
-      atom2 = atom->map(glove[(int) constraints[rxnID][2]-1][1]);
-      delx = x[atom1][0] - x[atom2][0];
-      dely = x[atom1][1] - x[atom2][1];
-      delz = x[atom1][2] - x[atom2][2];
-      domain->minimum_image(delx,dely,delz); // ghost location fix
-      rsq = delx*delx + dely*dely + delz*delz;
-      if (rsq < constraints[rxnID][3] || rsq > constraints[rxnID][4]) return 0;
+  for (int i = 0; i < nconstraints; i++) {
+    if (constraints[i][0] == rxnID) {
+      if (constraints[i][1] == DISTANCE) {
+        atom1 = atom->map(glove[(int) constraints[i][2]-1][1]);
+        atom2 = atom->map(glove[(int) constraints[i][3]-1][1]);
+        delx = x[atom1][0] - x[atom2][0];
+        dely = x[atom1][1] - x[atom2][1];
+        delz = x[atom1][2] - x[atom2][2];
+        domain->minimum_image(delx,dely,delz); // ghost location fix
+        rsq = delx*delx + dely*dely + delz*delz;
+        if (rsq < constraints[i][4] || rsq > constraints[i][5]) return 0;
+      } else if (constraints[i][1] == ANGLE) {
+        atom1 = atom->map(glove[(int) constraints[i][2]-1][1]);
+        atom2 = atom->map(glove[(int) constraints[i][3]-1][1]);
+        atom3 = atom->map(glove[(int) constraints[i][4]-1][1]);
+
+        // 1st bond
+        delx1 = x[atom1][0] - x[atom2][0];
+        dely1 = x[atom1][1] - x[atom2][1];
+        delz1 = x[atom1][2] - x[atom2][2];
+        rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+        r1 = sqrt(rsq1);
+
+        // 2nd bond
+        delx2 = x[atom3][0] - x[atom2][0];
+        dely2 = x[atom3][1] - x[atom2][1];
+        delz2 = x[atom3][2] - x[atom2][2];
+        rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+        r2 = sqrt(rsq2);
+
+        // angle (cos and sin)
+        c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+        c /= r1*r2;
+        if (c > 1.0) c = 1.0;
+        if (c < -1.0) c = -1.0;
+        if (acos(c) < constraints[i][5] || acos(c) > constraints[i][6]) return 0;
+      }
     }
   }
   return 1;
@@ -2757,13 +2806,20 @@ void FixBondReact::read(int myrxn)
     if (strspn(line," \t\n\r") == strlen(line)) continue;
 
     if (strstr(line,"edgeIDs")) sscanf(line,"%d",&nedge);
-    else if (strstr(line,"equivalences")) sscanf(line,"%d",&nequivalent);
+    else if (strstr(line,"equivalences")) {
+      sscanf(line,"%d",&nequivalent);
+      if (nequivalent != onemol->natoms)
+        error->one(FLERR,"Bond/react: Number of equivalences in map file must "
+                                  "equal number of atoms in reaction templates");
+    }
     else if (strstr(line,"customIDs")) sscanf(line,"%d",&ncustom);
     else if (strstr(line,"deleteIDs")) sscanf(line,"%d",&ndelete);
-    else if (strstr(line,"constraints")) sscanf(line,"%d",&nconstraints[myrxn]);
+    else if (strstr(line,"constraints")) sscanf(line,"%d",&nconstr);
     else break;
   }
 
+  memory->grow(constraints,nconstraints+nconstr,MAXCONARGS,"bond/react:constraints");
+
   //count = NULL;
 
   // grab keyword and skip next line
@@ -2874,18 +2930,28 @@ void FixBondReact::Constraints(char *line, int myrxn)
   double tmp[MAXCONARGS];
   int n = strlen("distance") + 1;
   char *constraint_type = new char[n];
-  for (int i = 0; i < nconstraints[myrxn]; i++) {
+  for (int i = 0; i < nconstr; i++) {
     readline(line);
     sscanf(line,"%s",constraint_type);
+    constraints[nconstraints][0] = myrxn;
     if (strcmp(constraint_type,"distance") == 0) {
-      constraints[myrxn][0] = 0; // 0 = 'distance' ...maybe use another enum eventually
+      constraints[nconstraints][1] = DISTANCE;
       sscanf(line,"%*s %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3]);
-      constraints[myrxn][1] = tmp[0];
-      constraints[myrxn][2] = tmp[1];
-      constraints[myrxn][3] = tmp[2]*tmp[2]; // using square of distance
-      constraints[myrxn][4] = tmp[3]*tmp[3];
+      constraints[nconstraints][2] = tmp[0];
+      constraints[nconstraints][3] = tmp[1];
+      constraints[nconstraints][4] = tmp[2]*tmp[2]; // using square of distance
+      constraints[nconstraints][5] = tmp[3]*tmp[3];
+    } else if (strcmp(constraint_type,"angle") == 0) {
+      constraints[nconstraints][1] = ANGLE;
+      sscanf(line,"%*s %lg %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3],&tmp[4]);
+      constraints[nconstraints][2] = tmp[0];
+      constraints[nconstraints][3] = tmp[1];
+      constraints[nconstraints][4] = tmp[2];
+      constraints[nconstraints][5] = tmp[3]/180.0 * MY_PI;
+      constraints[nconstraints][6] = tmp[4]/180.0 * MY_PI;
     } else
       error->one(FLERR,"Bond/react: Illegal constraint type in 'Constraints' section of map file");
+    nconstraints++;
   }
   delete [] constraint_type;
 }
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index e5452cb226..eda26f129d 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -64,7 +64,7 @@ class FixBondReact : public Fix {
   int custom_exclude_flag;
   int *stabilize_steps_flag;
   int *update_edges_flag;
-  int *nconstraints;
+  int nconstraints;
   double **constraints;
   int status;
   int *groupbits;
@@ -108,7 +108,7 @@ class FixBondReact : public Fix {
 
   int *ibonding,*jbonding;
   int *closeneigh; // indicates if bonding atoms of a rxn are 1-2, 1-3, or 1-4 neighbors
-  int nedge,nequivalent,ncustom,ndelete; // number of edge, equivalent, custom atoms in mapping file
+  int nedge,nequivalent,ncustom,ndelete,nconstr; // # edge, equivalent, custom atoms in mapping file
   int attempted_rxn; // there was an attempt!
   int *local_rxn_count;
   int *ghostly_rxn_count;

From 14933958f78d0e1fc174931349fba64b060e97fa Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 30 Sep 2019 14:55:33 +0000
Subject: [PATCH 190/237] change units

---
 doc/src/min_modify.txt | 6 +++---
 doc/src/neb_spin.txt   | 4 ++--
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index 06c1f7514f..411f43f3b1 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -101,9 +101,9 @@ and {spin/cg}. Convergence of {spin/lbfgs} can be more robust if
 
 [Restrictions:] 
 
-The line search procedure of styles {spin/cg} and {spin/lbfgs} cannot be 
-used for magnetic GNEB calculations. See "neb/spin"_neb_spin.html for more
-explanation.
+For magnetic GNEB calculations, only {spin_none} value for {line} keyword can be used
+when styles {spin/cg} and {spin/lbfgs} are employed.
+See "neb/spin"_neb_spin.html for more explanation.
 
 [Related commands:]
 
diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt
index b64df39219..0d093979a6 100644
--- a/doc/src/neb_spin.txt
+++ b/doc/src/neb_spin.txt
@@ -359,8 +359,8 @@ This command can only be used if LAMMPS was built with the SPIN
 package.  See the "Build package"_Build_package.html doc
 page for more info.
 
-The line search procedures of the {spin/cg} and {spin/lbfgs} 
-minimization styles cannot be used in a GNEB calculation. 
+For magnetic GNEB calculations, only {spin_none} value for {line} keyword can be used
+when styles {spin/cg} and {spin/lbfgs} are employed.
 
 :line
 

From 6cd460072be8be34963ef0b4289481b75eeaf1df Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2019 11:01:41 -0400
Subject: [PATCH 191/237] add docs for dump_modify time yes. consolidate
 keywords

---
 doc/src/dump_modify.txt | 27 ++++++++++++++++++++++-----
 1 file changed, 22 insertions(+), 5 deletions(-)

diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index 994e9fea3c..63a3476d30 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -15,7 +15,7 @@ dump_modify dump-ID keyword values ... :pre
 dump-ID = ID of dump to modify :ulb,l
 one or more keyword/value pairs may be appended :l
 these keywords apply to various dump styles :l
-keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {maxfiles} or {nfile} or {pad} or {precision} or {region} or {scale} or {sort} or {thresh} or {unwrap} :l
+keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fileper} or {first} or {flush} or {format} or {image} or {label} or {maxfiles} or {nfile} or {pad} or {pbc} or {precision} or {region} or {refresh} or {scale} or {sfactor} or {sort} or {tfactor} or {thermo} or {thresh} or {time} or {units} or {unwrap} :l
   {append} arg = {yes} or {no}
   {at} arg = N
     N = index of frame written upon first dump
@@ -30,10 +30,10 @@ keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fi
   {fileper} arg = Np
     Np = write one file for every this many processors
   {first} arg = {yes} or {no}
+  {flush} arg = {yes} or {no}
   {format} args = {line} string, {int} string, {float} string, M string, or {none}
     string = C-style format string
     M = integer from 1 to N, where N = # of per-atom quantities being output
-  {flush} arg = {yes} or {no}
   {image} arg = {yes} or {no}
   {label} arg = string
     string = character string (e.g. BONDS) to use in header of dump local file
@@ -48,19 +48,20 @@ keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fi
   {refresh} arg = c_ID = compute ID that supports a refresh operation
   {scale} arg = {yes} or {no}
   {sfactor} arg = coordinate scaling factor (> 0.0)
-  {thermo} arg = {yes} or {no}
-  {tfactor} arg = time scaling factor (> 0.0)
-  {units} arg = {yes} or {no}
   {sort} arg = {off} or {id} or N or -N
      off = no sorting of per-atom lines within a snapshot
      id = sort per-atom lines by atom ID
      N = sort per-atom lines in ascending order by the Nth column
      -N = sort per-atom lines in descending order by the Nth column
+  {tfactor} arg = time scaling factor (> 0.0)
+  {thermo} arg = {yes} or {no}
+  {time} arg = {yes} or {no}
   {thresh} args = attribute operator value
     attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
     operator = "<" or "<=" or ">" or ">=" or "==" or "!=" or "|^"
     value = numeric value to compare to, or LAST
     these 3 args can be replaced by the word "none" to turn off thresholding
+  {units} arg = {yes} or {no}
   {unwrap} arg = {yes} or {no} :pre
 these keywords apply only to the {image} and {movie} "styles"_dump_image.html :l
 keyword = {acolor} or {adiam} or {amap} or {backcolor} or {bcolor} or {bdiam} or {boxcolor} or {color} or {bitrate} or {framerate} :l
@@ -621,6 +622,22 @@ threshold criterion is met.  Otherwise it is not met.
 
 :line
 
+The {time} keyword only applies to the dump {atom}, {custom}, and
+{local} styles (and their COMPRESS package versions {atom/gz},
+{custom/gz} and {local/gz}). If set to {yes}, each frame will will
+contain two extra lines before the "ITEM: TIMESTEP" entry:
+
+ITEM: TIME
+\<elapsed time\> :pre
+
+This will output the current elapsed simulation time in current
+time units equivalent to the "thermo keyword"_thermo_style.html {time}.
+This is to simplify post-processing of trajectories using a variable time
+step, e.g. when using "fix dt/reset"_fix_dt_reset.html.
+The default setting is {no}.
+
+:line
+
 The {units} keyword only applies to the dump {atom}, {custom}, and
 {local} styles (and their COMPRESS package versions {atom/gz},
 {custom/gz} and {local/gz}). If set to {yes}, each individual dump

From 01214de6bd1f54d34151bb1d312beb118797611a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2019 11:03:22 -0400
Subject: [PATCH 192/237] add support for adding an ITEM: TIME output to some
 dump files

---
 src/COMPRESS/dump_atom_gz.cpp   |  2 ++
 src/COMPRESS/dump_custom_gz.cpp |  2 ++
 src/COMPRESS/dump_local_gz.cpp  |  2 ++
 src/dump.cpp                    | 14 ++++++++++++++
 src/dump.h                      |  2 ++
 src/dump_atom.cpp               |  6 +++++-
 src/dump_custom.cpp             |  8 ++++++--
 src/dump_local.cpp              |  2 ++
 8 files changed, 35 insertions(+), 3 deletions(-)

diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp
index 78f2c6d4f7..9be8d17b06 100644
--- a/src/COMPRESS/dump_atom_gz.cpp
+++ b/src/COMPRESS/dump_atom_gz.cpp
@@ -112,6 +112,8 @@ void DumpAtomGZ::write_header(bigint ndump)
       ++unit_count;
       gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
     }
+    if (time_flag) gzprintf(gzFp,"ITEM: TIME\n%.16g\n",compute_time());
+
     gzprintf(gzFp,"ITEM: TIMESTEP\n");
     gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
     gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp
index 7eb77cb697..58ce98ad06 100644
--- a/src/COMPRESS/dump_custom_gz.cpp
+++ b/src/COMPRESS/dump_custom_gz.cpp
@@ -112,6 +112,8 @@ void DumpCustomGZ::write_header(bigint ndump)
       ++unit_count;
       gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
     }
+    if (time_flag) gzprintf(gzFp,"ITEM: TIME\n%.16g\n",compute_time());
+
     gzprintf(gzFp,"ITEM: TIMESTEP\n");
     gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
     gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp
index 801547543a..c27c795f75 100644
--- a/src/COMPRESS/dump_local_gz.cpp
+++ b/src/COMPRESS/dump_local_gz.cpp
@@ -112,6 +112,8 @@ void DumpLocalGZ::write_header(bigint ndump)
       ++unit_count;
       gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
     }
+    if (time_flag) gzprintf(gzFp,"ITEM: TIME\n%.16g\n",compute_time());
+
     gzprintf(gzFp,"ITEM: TIMESTEP\n");
     gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
     gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/dump.cpp b/src/dump.cpp
index e995644a36..83b74f1bbc 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -87,6 +87,7 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   buffer_flag = 0;
   padflag = 0;
   pbcflag = 0;
+  time_flag = 0;
   unit_flag = 0;
   unit_count = 0;
   delay_flag = 0;
@@ -1123,6 +1124,13 @@ void Dump::modify_params(int narg, char **arg)
       }
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"time") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) time_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) time_flag = 0;
+      else error->all(FLERR,"Illegal dump_modify command");
+      iarg += 2;
+
     } else if (strcmp(arg[iarg],"units") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
       if (strcmp(arg[iarg+1],"yes") == 0) unit_flag = 1;
@@ -1138,6 +1146,12 @@ void Dump::modify_params(int narg, char **arg)
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+double Dump::compute_time()
+{
+  return update->atime + (update->ntimestep - update->atimestep)*update->dt;
+}
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */
diff --git a/src/dump.h b/src/dump.h
index 43855c9362..17e9434faa 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -75,6 +75,7 @@ class Dump : protected Pointers {
   int sortcol;               // 0 to sort on ID, 1-N on columns
   int sortcolm1;             // sortcol - 1
   int sortorder;             // ASCEND or DESCEND
+  int time_flag;             // 1 if output accumulated time
   int unit_flag;             // 1 if dump should contain unit information
   int unit_count;            // # of times the unit information was written
   int delay_flag;            // 1 if delay output until delaystep
@@ -145,6 +146,7 @@ class Dump : protected Pointers {
   virtual int convert_string(int, double *) {return 0;}
   virtual void write_data(int, double *) = 0;
   void pbc_allocate();
+  double compute_time();
 
   void sort();
 #if defined(LMP_QSORT)
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index d5eba98078..401b47051d 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -15,9 +15,9 @@
 #include <cstring>
 #include "domain.h"
 #include "atom.h"
-#include "update.h"
 #include "memory.h"
 #include "error.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
@@ -213,6 +213,8 @@ void DumpAtom::header_item(bigint ndump)
     ++unit_count;
     fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   }
+  if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -232,6 +234,8 @@ void DumpAtom::header_item_triclinic(bigint ndump)
     ++unit_count;
     fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   }
+  if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index a99151f890..489067d90e 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -20,14 +20,14 @@
 #include "region.h"
 #include "group.h"
 #include "input.h"
-#include "variable.h"
-#include "update.h"
 #include "modify.h"
 #include "compute.h"
 #include "fix.h"
 #include "fix_store.h"
 #include "memory.h"
 #include "error.h"
+#include "update.h"
+#include "variable.h"
 
 using namespace LAMMPS_NS;
 
@@ -424,6 +424,8 @@ void DumpCustom::header_item(bigint ndump)
     ++unit_count;
     fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   }
+  if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -443,6 +445,8 @@ void DumpCustom::header_item_triclinic(bigint ndump)
     ++unit_count;
     fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   }
+  if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 52a222eaeb..21a96d1e8a 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -260,6 +260,8 @@ void DumpLocal::write_header(bigint ndump)
       ++unit_count;
       fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
     }
+    if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
     fprintf(fp,"ITEM: TIMESTEP\n");
     fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
     fprintf(fp,"ITEM: NUMBER OF %s\n",label);

From bb4dc5980320aefaa9db48830762e923f5495b18 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 30 Sep 2019 16:33:07 -0400
Subject: [PATCH 193/237] fix typo

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

diff --git a/doc/src/Howto_viscosity.txt b/doc/src/Howto_viscosity.txt
index ee070eba58..c87c8a3b84 100644
--- a/doc/src/Howto_viscosity.txt
+++ b/doc/src/Howto_viscosity.txt
@@ -83,7 +83,7 @@ variable    d equal $p*$s   # dump interval :pre
 
 # convert from LAMMPS real units to SI :pre
 
-variable    kB equal 1.3806504e-23    # \[J/K/] Boltzmann
+variable    kB equal 1.3806504e-23    # \[J/K\] Boltzmann
 variable    atm2Pa equal 101325.0
 variable    A2m equal 1.0e-10
 variable    fs2s equal 1.0e-15

From 26427cc4cbd27ee99517492cc8578aa441a078ec Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Tue, 1 Oct 2019 11:40:21 -0600
Subject: [PATCH 194/237] Fixed error in neighbor distance check for box
 dimensions

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

diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index d38aed08c0..2c77a13258 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -1941,6 +1941,7 @@ int Neighbor::decide()
    conservative shrink procedure:
      compute distance each of 8 corners of box has moved since last reneighbor
      reduce skin distance by sum of 2 largest of the 8 values
+     if reduced skin distance is negative, set to zero 
      new trigger = 1/2 of reduced skin distance
    for orthogonal box, only need 2 lo/hi corners
    for triclinic, need all 8 corners since deformations can displace all 8
@@ -1962,6 +1963,7 @@ int Neighbor::check_distance()
       delz = bboxhi[2] - boxhi_hold[2];
       delta2 = sqrt(delx*delx + dely*dely + delz*delz);
       delta = 0.5 * (skin - (delta1+delta2));
+      if (delta < 0.0) delta = 0.0; 
       deltasq = delta*delta;
     } else {
       domain->box_corners();
@@ -1975,6 +1977,7 @@ int Neighbor::check_distance()
         else if (delta > delta2) delta2 = delta;
       }
       delta = 0.5 * (skin - (delta1+delta2));
+      if (delta < 0.0) delta = 0.0; 
       deltasq = delta*delta;
     }
   } else deltasq = triggersq;

From 65807009438242851245d1a3d12ee5f12d56464e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Oct 2019 17:21:20 +0200
Subject: [PATCH 195/237] print C++ standard in use message with help page and
 "info config" command

---
 src/info.cpp   | 18 ++++++++++++++++++
 src/info.h     |  1 +
 src/lammps.cpp |  3 ++-
 3 files changed, 21 insertions(+), 1 deletion(-)

diff --git a/src/info.cpp b/src/info.cpp
index caa2d6fdd0..4b4c9a6a75 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -281,6 +281,7 @@ void Info::command(int narg, char **arg)
     infobuf = get_compiler_info();
     fprintf(out,"\nCompiler: %s with %s\n",infobuf,get_openmp_info());
     delete[] infobuf;
+    fprintf(out,"C++ standard: %s\n",get_cxx_info());
 
     fputs("\nActive compile time flags:\n\n",out);
     if (has_gzip_support()) fputs("-DLAMMPS_GZIP\n",out);
@@ -1208,6 +1209,23 @@ const char *Info::get_openmp_info()
 #endif
 }
 
+const char *Info::get_cxx_info()
+{
+#if __cplusplus > 201703L
+  return (const char *)"newer than C++17";
+#elif __cplusplus == 201703L
+  return (const char *)"C++17";
+#elif __cplusplus == 201402L
+  return (const char *)"C++14";
+#elif __cplusplus == 201103L
+  return (const char *)"C++11";
+#elif __cplusplus == 199711L
+  return (const char *)"C++98";
+#else
+  return (const char *)"unknown";
+#endif
+}
+
 /* ---------------------------------------------------------------------- */
 
 char **Info::get_variable_names(int &num) {
diff --git a/src/info.h b/src/info.h
index ff8f15676d..8ac931aa68 100644
--- a/src/info.h
+++ b/src/info.h
@@ -43,6 +43,7 @@ class Info : protected Pointers {
   static char *get_os_info();
   static char *get_compiler_info();
   static const char *get_openmp_info();
+  static const char *get_cxx_info();
 
   char **get_variable_names(int &num);
 
diff --git a/src/lammps.cpp b/src/lammps.cpp
index d58c04e998..b3f420b03d 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -1276,8 +1276,9 @@ void LAMMPS::print_config(FILE *fp)
   delete[] infobuf;
 
   infobuf = Info::get_compiler_info();
-  fprintf(fp,"Compiler: %s with %s\n\n",infobuf,Info::get_openmp_info());
+  fprintf(fp,"Compiler: %s with %s\n",infobuf,Info::get_openmp_info());
   delete[] infobuf;
+  fprintf(fp,"C++ standard: %s\n\n",Info::get_cxx_info());
 
   fputs("Active compile time flags:\n\n",fp);
   if (Info::has_gzip_support()) fputs("-DLAMMPS_GZIP\n",fp);

From 747bfa31f26c5c10e549f36d46451989a9c5ccae Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 3 Oct 2019 18:31:42 +0200
Subject: [PATCH 196/237] apply changes suggested by Andrew Santos

---
 doc/src/pair_granular.txt      | 14 +++++++-------
 src/GRANULAR/pair_granular.cpp | 27 ++++++++-------------------
 2 files changed, 15 insertions(+), 26 deletions(-)

diff --git a/doc/src/pair_granular.txt b/doc/src/pair_granular.txt
index 9fcc4dbe48..718315b4fe 100644
--- a/doc/src/pair_granular.txt
+++ b/doc/src/pair_granular.txt
@@ -177,7 +177,7 @@ following general form:
 \end\{equation\}
 
 Here, \(\mathbf\{v\}_\{n,rel\} = (\mathbf\{v\}_j - \mathbf\{v\}_i)
-\cdot \mathbf\{n\}\) is the component of relative velocity along
+\cdot \mathbf\{n\} \mathbf\{n\}\) is the component of relative velocity along
 \(\mathbf\{n\}\).
 
 The optional {damping} keyword to the {pair_coeff} command followed by
@@ -299,8 +299,8 @@ the normal damping \(\eta_n\) (see above):
 \eta_t = -x_\{\gamma,t\} \eta_n
 \end\{equation\}
 
-The normal damping prefactor \(\eta_n\) is determined by the choice of
-the {damping} keyword, as discussed above.  Thus, the {damping}
+The normal damping prefactor \(\eta_n\) is determined by the choice
+of the {damping} keyword, as discussed above.  Thus, the {damping}
 keyword also affects the tangential damping.  The parameter
 \(x_\{\gamma,t\}\) is a scaling coefficient. Several works in the
 literature use \(x_\{\gamma,t\} = 1\) ("Marshall"_#Marshall2009,
@@ -308,10 +308,10 @@ literature use \(x_\{\gamma,t\} = 1\) ("Marshall"_#Marshall2009,
 tangential velocity at the point of contact is given by
 \(\mathbf\{v\}_\{t, rel\} = \mathbf\{v\}_\{t\} - (R_i\Omega_i +
 R_j\Omega_j) \times \mathbf\{n\}\), where \(\mathbf\{v\}_\{t\} =
-\mathbf\{v\}_r - \mathbf\{v\}_r\cdot\mathbf\{n\}\), \(\mathbf\{v\}_r =
-\mathbf\{v\}_j - \mathbf\{v\}_i\). The direction of the applied force
-is \(\mathbf\{t\} =
-\mathbf\{v_\{t,rel\}\}/\|\mathbf\{v_\{t,rel\}\}\|\).
+\mathbf\{v\}_r - \mathbf\{v\}_r\cdot\mathbf\{n\}\{n\}\),
+\(\mathbf\{v\}_r = \mathbf\{v\}_j - \mathbf\{v\}_i\).
+The direction of the applied force is \(\mathbf\{t\} =
+\mathbf\{v_\{t,rel\}\}/\|\mathbf\{v_\{t,rel\}\}\|\) .
 
 The normal force value \(F_\{n0\}\) used to compute the critical force
 depends on the form of the contact model. For non-cohesive models
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 43bcec5181..54f6b77d2f 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -305,7 +305,8 @@ void PairGranular::compute(int eflag, int vflag)
 
         delta = radsum - r;
         dR = delta*Reff;
-        if (normal_model[itype][jtype] == JKR) {
+
+	if (normal_model[itype][jtype] == JKR) {
           touch[jj] = 1;
           R2=Reff*Reff;
           coh = normal_coeffs[itype][jtype][3];
@@ -1374,22 +1375,6 @@ double PairGranular::single(int i, int j, int itype, int jtype,
   vn2 = ny*vnnr;
   vn3 = nz*vnnr;
 
-  double *rmass = atom->rmass;
-  int *mask = atom->mask;
-  mi = rmass[i];
-  mj = rmass[j];
-  if (fix_rigid) {
-    if (mass_rigid[i] > 0.0) mi = mass_rigid[i];
-    if (mass_rigid[j] > 0.0) mj = mass_rigid[j];
-  }
-
-  meff = mi*mj / (mi+mj);
-  if (mask[i] & freeze_group_bit) meff = mj;
-  if (mask[j] & freeze_group_bit) meff = mi;
-
-  delta = radsum - r;
-  dR = delta*Reff;
-
   // tangential component
 
   vt1 = vr1 - vn1;
@@ -1407,6 +1392,9 @@ double PairGranular::single(int i, int j, int itype, int jtype,
   // if I or J part of rigid body, use body mass
   // if I or J is frozen, meff is other particle
 
+  double *rmass = atom->rmass;
+  int *mask = atom->mask;
+
   mi = rmass[i];
   mj = rmass[j];
   if (fix_rigid) {
@@ -1557,7 +1545,8 @@ double PairGranular::single(int i, int j, int itype, int jtype,
   // rolling resistance
   //****************************************
 
-  if (roll_model[itype][jtype] != ROLL_NONE) {
+  if ((roll_model[itype][jtype] != ROLL_NONE)
+      || (twist_model[itype][jtype] != TWIST_NONE)) {
     relrot1 = omega[i][0] - omega[j][0];
     relrot2 = omega[i][1] - omega[j][1];
     relrot3 = omega[i][2] - omega[j][2];
@@ -1623,7 +1612,7 @@ double PairGranular::single(int i, int j, int itype, int jtype,
     Mtcrit = mu_twist*Fncrit; // critical torque (eq 44)
     if (fabs(magtortwist) > Mtcrit) {
       magtortwist = -Mtcrit * signtwist; // eq 34
-    }
+    } else magtortwist = 0.0;
   }
 	
   // set force and return no energy

From d117ed2b147f2c73010328d567af4a2f7b9b7a23 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 3 Oct 2019 22:14:15 +0000
Subject: [PATCH 197/237] remove unnecessary operations. calloc only if rho is
 positive

---
 src/SPIN/min_spin_lbfgs.cpp | 24 ++++++++----------------
 1 file changed, 8 insertions(+), 16 deletions(-)

diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index db0dbbaa76..f86bdd5d48 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -372,9 +372,6 @@ void MinSpinLBFGS::calc_search_direction()
     factor = 1.0;
   }
 
-  q = (double *) calloc(3*nlocal, sizeof(double));
-  alpha = (double *) calloc(num_mem, sizeof(double));
-
   if (local_iter == 0){ 	// steepest descent direction
 
     //if no line search then calculate maximum rotation
@@ -387,10 +384,12 @@ void MinSpinLBFGS::calc_search_direction()
       for (int k = 0; k < num_mem; k++){
         ds[k][i] = 0.0;
         dy[k][i] = 0.0;
-        rho[k] = 0.0;
       }
     }
-  } else {
+    for (int k = 0; k < num_mem; k++)
+      rho[k] = 0.0;
+
+    } else {
     dyds = 0.0;
     for (int i = 0; i < 3 * nlocal; i++) {
       ds[m_index][i] = p_s[i];
@@ -410,15 +409,10 @@ void MinSpinLBFGS::calc_search_direction()
 
     if (rho[m_index] < 0.0){
       local_iter = 0;
-      for (int k = 0; k < num_mem; k++){
-	      for (int i = 0; i < nlocal; i ++){
-      ds[k][i] = 0.0;
-      dy[k][i] = 0.0;
-        }
-      }
       return calc_search_direction();
     }
-
+    q = (double *) calloc(3*nlocal, sizeof(double));
+    alpha = (double *) calloc(num_mem, sizeof(double));
     // set the q vector
 
     for (int i = 0; i < 3 * nlocal; i++) {
@@ -511,12 +505,10 @@ void MinSpinLBFGS::calc_search_direction()
       p_s[i] = - factor * p_s[i] * scaling;
       g_old[i] = g_cur[i] * factor;
     }
+    free(q);
+    free(alpha);
   }
-
   local_iter++;
-  free(q);
-  free(alpha);
-
 }
 
 /* ----------------------------------------------------------------------

From 9fc32f5f3fcd9d6593c2e4f2280da4d7d57b879e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Oct 2019 12:38:28 -0400
Subject: [PATCH 198/237] small update to naming conventions

---
 .github/CONTRIBUTING.md | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md
index 5a67c547df..3ff672a05d 100644
--- a/.github/CONTRIBUTING.md
+++ b/.github/CONTRIBUTING.md
@@ -68,7 +68,8 @@ How quickly your contribution will be integrated depends largely on how much eff
 Here is a checklist of steps you need to follow to submit a single file or user package for our consideration. Following these steps will save both you and us time. See existing files in packages in the source directory for examples. If you are uncertain, please ask on the lammps-users mailing list.
 
 * All source files you provide must compile with the most current version of LAMMPS with multiple configurations. In particular you need to test compiling LAMMPS from scratch with `-DLAMMPS_BIGBIG` set in addition to the default `-DLAMMPS_SMALLBIG` setting. Your code will need to work correctly in serial and in parallel using MPI.
-* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers outside of <cstdio>, STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. There MUST NOT be any "using namespace XXX;" statements in headers. In the implementation file (<name>.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included (<cstdio> instead of <stdio.h>, or <cstring> instead of <string.h>). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages.
+* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers, STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. There MUST NOT be any "using namespace XXX;" statements in headers. In the implementation file (<name>.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included (<cstdio> instead of <stdio.h>, or <cstring> instead of <string.h>). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages.
+* Source, style name, and documentation file should follow the following naming convention: style names should be lowercase and words separated by a forward slash; for a new fix style 'foo/bar', the class should be named FixFooBar, the name of the source files should be 'fix_foo_bar.h' and 'fix_foo_bar.cpp' and the corresponding documentation should be in a file 'fix_foo_bar.txt'.
 * If you want your contribution to be added as a user-contributed feature, and it is a single file (actually a `<name>.cpp` and `<name>.h` file) it can be rapidly added to the USER-MISC directory. Include the one-line entry to add to the USER-MISC/README file in that directory, along with the 2 source files. You can do this multiple times if you wish to contribute several individual features.
 * If you want your contribution to be added as a user-contribution and it is several related features, it is probably best to make it a user package directory with a name like USER-FOO. In addition to your new files, the directory should contain a README text file. The README should contain your name and contact information and a brief description of what your new package does. If your files depend on other LAMMPS style files also being installed (e.g. because your file is a derived class from the other LAMMPS class), then an Install.sh file is also needed to check for those dependencies. See other README and Install.sh files in other USER directories as examples. Send us a tarball of this USER-FOO directory.
 * Your new source files need to have the LAMMPS copyright, GPL notice, and your name and email address at the top, like other user-contributed LAMMPS source files. They need to create a class that is inside the LAMMPS namespace. If the file is for one of the USER packages, including USER-MISC, then we are not as picky about the coding style (see above). I.e. the files do not need to be in the same stylistic format and syntax as other LAMMPS files, though that would be nice for developers as well as users who try to read your code.

From 178ca78dd93a8665fe3fc1c07d30acac4766c6b9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 7 Oct 2019 18:57:28 +0200
Subject: [PATCH 199/237] add TODO comment for experimental and thus currently
 undocumented CMake option

---
 cmake/Modules/Packages/KOKKOS.cmake | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 4134fed597..428588ec9d 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -1,4 +1,7 @@
 if(PKG_KOKKOS)
+  # TODO: this option needs to be documented when this works with a
+  # regular release version of KOKKOS, and a version compatibility check
+  # of external KOKKOS lib versus what the KOKKOS package needs is required.
   option(EXTERNAL_KOKKOS "Build against external kokkos library")
   if(EXTERNAL_KOKKOS)
     find_package(Kokkos REQUIRED)

From 63c1ffd605c730c8d7c0b991d31f822834b62667 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 7 Oct 2019 19:41:17 -0700
Subject: [PATCH 200/237] Clean up langevin gjf documentation, fixed potential
 langevin gjf bugs

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

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index f805fddb4b..c12cdbaa26 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -240,7 +240,7 @@ void FixLangevin::init()
       if (strcmp(id,modify->fix[i]->id) == 0) before = 0;
       else if ((modify->fmask[i] && utils::strmatch(modify->fix[i]->style,"^nve")) && before) flag = 1;
     }
-    if (flag && comm->me == 0)
+    if (flag)
       error->all(FLERR,"Fix langevin gjf should come before fix nve");
   }
 
@@ -295,12 +295,12 @@ void FixLangevin::init()
       gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v;
       if (gjfflag)
         gfactor2[i] = sqrt(atom->mass[i]) *
-                    sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
-                    force->ftm2v;
+          sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
+          force->ftm2v;
       else
         gfactor2[i] = sqrt(atom->mass[i]) *
-                    sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
-                    force->ftm2v;
+          sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+          force->ftm2v;
       gfactor1[i] *= 1.0/ratio[i];
       gfactor2[i] *= 1.0/sqrt(ratio[i]);
     }
@@ -1007,12 +1007,21 @@ void FixLangevin::reset_dt()
 {
   if (atom->mass) {
     for (int i = 1; i <= atom->ntypes; i++) {
-      gfactor2[i] = sqrt(atom->mass[i]) *
-        sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
-        force->ftm2v;
+      if (gjfflag)
+        gfactor2[i] = sqrt(atom->mass[i]) *
+          sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
+          force->ftm2v;
+      else
+        gfactor2[i] = sqrt(atom->mass[i]) *
+          sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
+          force->ftm2v;
       gfactor2[i] *= 1.0/sqrt(ratio[i]);
     }
   }
+  if (gjfflag) {
+    gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period);
+    gjfsib = sqrt(1.0+update->dt/2.0/t_period);
+  }
 }
 
 /* ---------------------------------------------------------------------- */

From ac82f78667be78cfb337eda9115a83705d1dbb63 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 8 Oct 2019 02:40:08 -0400
Subject: [PATCH 201/237] do not reset box (i.e. apply shrink-wrapping) for
 systems without atoms

---
 src/domain.cpp | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/domain.cpp b/src/domain.cpp
index 372b264013..e894682556 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -352,6 +352,11 @@ void Domain::set_local_box()
 void Domain::reset_box()
 {
   // perform shrink-wrapping
+
+  // nothing to do for empty systems
+
+  if (atom->natoms == 0) return;
+
   // compute extent of atoms on this proc
   // for triclinic, this is done in lamda space
 

From 1f372e27e973607dc2155ec74d70214e746155cd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 8 Oct 2019 02:41:35 -0400
Subject: [PATCH 202/237] initialize/reset more unallocated pointer variables
 to NULL

---
 src/MANYBODY/pair_bop.cpp | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index 6b7468558e..05ec27a9b4 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -61,6 +61,10 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
   manybody_flag = 1;
   ghostneigh = 1;
 
+  BOP_index = NULL;
+  BOP_index3 = NULL;
+  BOP_total = NULL;
+  BOP_total3 = NULL;
   map = NULL;
   pi_a = NULL;
   pro_delta = NULL;
@@ -102,6 +106,8 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
   rij = NULL;
   neigh_index = NULL;
   neigh_index3 = NULL;
+  neigh_flag = NULL;
+  neigh_flag3 = NULL;
   cosAng = NULL;
   betaS = NULL;
   dBetaS = NULL;
@@ -5798,6 +5804,12 @@ void PairBOP::memory_theta_destroy()
   memory->destroy(neigh_flag3);
   memory->destroy(neigh_index);
   memory->destroy(neigh_index3);
+  itypeSigBk = NULL;
+  itypePiBk = NULL;
+  neigh_flag = NULL;
+  neigh_flag3 = NULL;
+  neigh_index = NULL;
+  neigh_index3 = NULL;
   if(otfly==0) {
     memory->destroy(cosAng);
     memory->destroy(dcAng);

From b8b07061d4023b5fe57eb41fe3ad2fc4b463df5f Mon Sep 17 00:00:00 2001
From: TOFarmer <thomas.farmer27@hotmail.co.uk>
Date: Tue, 8 Oct 2019 10:46:27 +0100
Subject: [PATCH 203/237] Added function for creating an improper using
 single/improper

---
 src/create_bonds.cpp | 108 ++++++++++++++++++++++++++++++++++++++++++-
 src/create_bonds.h   |  13 ++++++
 2 files changed, 119 insertions(+), 2 deletions(-)

diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index 5b7c354595..437f5959db 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -12,7 +12,9 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Mike Salerno (NRL) added single methods
+   Contributing authors:
+     Mike Salerno (NRL) added single methods
+     Thomas Farmer (ISIS) added single/improper
 ------------------------------------------------------------------------- */
 
 #include "create_bonds.h"
@@ -31,7 +33,7 @@
 
 using namespace LAMMPS_NS;
 
-enum{MANY,SBOND,SANGLE,SDIHEDRAL};
+enum{MANY,SBOND,SANGLE,SDIHEDRAL,SIMPROPER};
 
 /* ---------------------------------------------------------------------- */
 
@@ -100,6 +102,18 @@ void CreateBonds::command(int narg, char **arg)
         (datom2 == datom3) || (datom2 == datom4) || (datom3 == datom4))
       error->all(FLERR,"Illegal create_bonds command");
     iarg = 6;
+  } else if (strcmp(arg[0],"single/improper") == 0) {
+    style = SIMPROPER;
+    if (narg < 6) error->all(FLERR,"Illegal create_bonds command");
+    dtype = force->inumeric(FLERR,arg[1]);
+    datom1 = force->tnumeric(FLERR,arg[2]);
+    datom2 = force->tnumeric(FLERR,arg[3]);
+    datom3 = force->tnumeric(FLERR,arg[4]);
+    datom4 = force->tnumeric(FLERR,arg[5]);
+    if ((datom1 == datom2) || (datom1 == datom3) || (datom1 == datom4) ||
+        (datom2 == datom3) || (datom2 == datom4) || (datom3 == datom4))
+      error->all(FLERR,"Illegal create_bonds command");
+    iarg = 6;
   } else error->all(FLERR,"Illegal create_bonds command");
 
   // optional args
@@ -132,6 +146,9 @@ void CreateBonds::command(int narg, char **arg)
   } else if (style == SDIHEDRAL) {
     if (dtype <= 0 || dtype > atom->ndihedraltypes)
       error->all(FLERR,"Invalid dihedral type in create_bonds command");
+  } else if (style == SIMPROPER) {
+    if (dtype <= 0 || dtype > atom->nimpropertypes)
+      error->all(FLERR,"Invalid improper type in create_bonds command");
   }
 
   // invoke creation method
@@ -140,6 +157,7 @@ void CreateBonds::command(int narg, char **arg)
   else if (style == SBOND) single_bond();
   else if (style == SANGLE) single_angle();
   else if (style == SDIHEDRAL) single_dihedral();
+  else if (style == SIMPROPER) single_improper();
 
   // trigger special list build
 
@@ -512,3 +530,89 @@ void CreateBonds::single_dihedral()
     num_dihedral[m]++;
   }
 }
+
+/* ---------------------------------------------------------------------- */
+
+void CreateBonds::single_improper()
+{
+  int m;
+
+  // check that 4 atoms exist
+
+  const int nlocal = atom->nlocal;
+  const int idx1 = atom->map(datom1);
+  const int idx2 = atom->map(datom2);
+  const int idx3 = atom->map(datom3);
+  const int idx4 = atom->map(datom4);
+
+  int count = 0;
+  if ((idx1 >= 0) && (idx1 < nlocal)) count++;
+  if ((idx2 >= 0) && (idx2 < nlocal)) count++;
+  if ((idx3 >= 0) && (idx3 < nlocal)) count++;
+  if ((idx4 >= 0) && (idx4 < nlocal)) count++;
+
+  int allcount;
+  MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
+  if (allcount != 4)
+    error->all(FLERR,"Create_bonds single/improper atoms do not exist");
+
+  // create bond once or 4x if newton_bond set
+
+  int *num_improper = atom->num_improper;
+  int **improper_type = atom->improper_type;
+  tagint **improper_atom1 = atom->improper_atom1;
+  tagint **improper_atom2 = atom->improper_atom2;
+  tagint **improper_atom3 = atom->improper_atom3;
+  tagint **improper_atom4 = atom->improper_atom4;
+
+  if ((m = idx2) >= 0) {
+    if (num_improper[m] == atom->improper_per_atom)
+      error->one(FLERR,
+                 "New improper exceeded impropers per atom in create_bonds");
+    improper_type[m][num_improper[m]] = dtype;
+    improper_atom1[m][num_improper[m]] = datom1;
+    improper_atom2[m][num_improper[m]] = datom2;
+    improper_atom3[m][num_improper[m]] = datom3;
+    improper_atom4[m][num_improper[m]] = datom4;
+    num_improper[m]++;
+  }
+  atom->nimpropers++;
+
+  if (force->newton_bond) return;
+
+  if ((m = idx1) >= 0) {
+    if (num_improper[m] == atom->improper_per_atom)
+      error->one(FLERR,
+                 "New improper exceeded impropers per atom in create_bonds");
+    improper_type[m][num_improper[m]] = dtype;
+    improper_atom1[m][num_improper[m]] = datom1;
+    improper_atom2[m][num_improper[m]] = datom2;
+    improper_atom3[m][num_improper[m]] = datom3;
+    improper_atom4[m][num_improper[m]] = datom4;
+    num_improper[m]++;
+  }
+
+  if ((m = idx3) >= 0) {
+    if (num_improper[m] == atom->improper_per_atom)
+      error->one(FLERR,
+                 "New improper exceeded impropers per atom in create_bonds");
+    improper_type[m][num_improper[m]] = dtype;
+    improper_atom1[m][num_improper[m]] = datom1;
+    improper_atom2[m][num_improper[m]] = datom2;
+    improper_atom3[m][num_improper[m]] = datom3;
+    improper_atom4[m][num_improper[m]] = datom4;
+    num_improper[m]++;
+  }
+
+  if ((m = idx4) >= 0) {
+    if (num_improper[m] == atom->improper_per_atom)
+      error->one(FLERR,
+                 "New improper exceeded impropers per atom in create_bonds");
+    improper_type[m][num_improper[m]] = dtype;
+    improper_atom1[m][num_improper[m]] = datom1;
+    improper_atom2[m][num_improper[m]] = datom2;
+    improper_atom3[m][num_improper[m]] = datom3;
+    improper_atom4[m][num_improper[m]] = datom4;
+    num_improper[m]++;
+  }
+}
diff --git a/src/create_bonds.h b/src/create_bonds.h
index 0c71242ed9..eea99b0113 100644
--- a/src/create_bonds.h
+++ b/src/create_bonds.h
@@ -39,6 +39,7 @@ class CreateBonds : protected Pointers {
   void single_bond();
   void single_angle();
   void single_dihedral();
+  void single_improper();
 };
 
 }
@@ -87,6 +88,10 @@ E: Invalid dihedral type in create_bonds command
 
 UNDOCUMENTED
 
+E: Invalid improper type in create_bonds command
+
+UNDOCUMENTED
+
 E: Create_bonds requires a pair style be defined
 
 Self-explanatory.
@@ -135,4 +140,12 @@ E: New dihedral exceeded dihedrals per atom in create_bonds
 
 UNDOCUMENTED
 
+E: Create_bonds single/improper atoms do not exist
+
+UNDOCUMENTED
+
+E: New improper exceeded impropers per atom in create_bonds
+
+UNDOCUMENTED
+
 */

From cf11e4be3c32254043a7273aae1777c1ee561a13 Mon Sep 17 00:00:00 2001
From: TOFarmer <thomas.farmer27@hotmail.co.uk>
Date: Tue, 8 Oct 2019 11:51:19 +0100
Subject: [PATCH 204/237] Added documentation for single/improper

---
 doc/src/create_bonds.txt | 67 ++++++++++++++++++++++++----------------
 1 file changed, 40 insertions(+), 27 deletions(-)

diff --git a/doc/src/create_bonds.txt b/doc/src/create_bonds.txt
index abd1959e81..9b9a416eab 100644
--- a/doc/src/create_bonds.txt
+++ b/doc/src/create_bonds.txt
@@ -27,7 +27,10 @@ style = {many} or {single/bond} or {single/angle} or {single/dihedral} :ule,l
     aatom1,aatom2,aatom3 = atom IDs for three atoms in angle
   {single/dihedral} args = dtype datom1 datom2 datom3 datom4
     dtype = bond type of new dihedral
-    datom1,datom2,datom3,datom4 = atom IDs for four atoms in dihedral :pre
+    datom1,datom2,datom3,datom4 = atom IDs for four atoms in dihedral
+  {single/improper} args = itype iatom1 iatom2 iatom3 iatom4
+    itype = bond type of new improper
+    iatom1,iatom2,iatom3,iatom4 = atom IDs for four atoms in improper :pre
 zero or more keyword/value pairs may be appended :l
 keyword = {special} :l
   {special} value = {yes} or {no} :pre
@@ -38,51 +41,54 @@ keyword = {special} :l
 create_bonds many all all 1 1.0 1.2
 create_bonds many surf solvent 3 2.0 2.4
 create_bonds single/bond 1 1 2
-create_bonds single/angle 5 52 98 107 special no :pre
+create_bonds single/angle 5 52 98 107 special no
+create_bonds single/dihedral 2 4 19 27 101
+create_bonds single/improper 3 23 26 31 57 :pre
 
 [Description:]
 
 Create bonds between pairs of atoms that meet a specified distance
-criteria.  Or create a single bond, angle, or dihedral between 2, 3,
+criteria.  Or create a single bond, angle, dihedral or improper between 2, 3,
 or 4 specified atoms.
 
-The new bond (angle, dihedral) interactions will then be computed
-during a simulation by the bond (angle, dihedral) potential defined by
+The new bond (angle, dihedral, improper) interactions will then be computed
+during a simulation by the bond (angle, dihedral, improper) potential defined by
 the "bond_style"_bond_style.html, "bond_coeff"_bond_coeff.html,
 "angle_style"_angle_style.html, "angle_coeff"_angle_coeff.html,
 "dihedral_style"_dihedral_style.html,
-"dihedral_coeff"_dihedral_coeff.html commands.
+"dihedral_coeff"_dihedral_coeff.html, "improper_style"_improper_style.html,
+"improper_coeff"_improper_coeff.html commands.
 
 The {many} style is useful for adding bonds to a system, e.g. between
 nearest neighbors in a lattice of atoms, without having to enumerate
 all the bonds in the data file read by the "read_data"_read_data.html
 command.
 
-The {single} styles are useful for adding bonds, angles, dihedrals
+The {single} styles are useful for adding bonds, angles, dihedrals, impropers
 to a system incrementally, then continuing a simulation.
 
-Note that this command does not auto-create any angle or dihedral
+Note that this command does not auto-create any angle, dihedral or improper
 interactions when a bond is added.  Nor does it auto-create any bonds
-when an angle or dihedral is added.  Or auto-create any angles when a
-dihedral is added.  Thus the flexibility of this command is limited.
+when an angle, dihedral or improper is added.  Or auto-create any angles when a
+dihedral or improper is added.  Thus the flexibility of this command is limited.
 It can be used several times to create different types of bond at
 different distances.  But it cannot typically auto-create all the
-bonds or angles or dihedral that would normally be defined in a data
-file for a complex system of molecules.
+bonds or angles or dihedrals or impropers that would normally be defined in a
+data file for a complex system of molecules.
 
-NOTE: If the system has no bonds (angles, dihedrals) to begin with, or
-if more bonds per atom are being added than currently exist, then you
+NOTE: If the system has no bonds (angles, dihedrals, impropers) to begin with,
+or if more bonds per atom are being added than currently exist, then you
 must insure that the number of bond types and the maximum number of
 bonds per atom are set to large enough values.  And similarly for
-angles and dihedrals.  Otherwise an error may occur when too many
-bonds (angles, dihedrals) are added to an atom.  If the
+angles, dihedrals and impropers.  Otherwise an error may occur when too many
+bonds (angles, dihedrals, impropers) are added to an atom.  If the
 "read_data"_read_data.html command is used to define the system, these
 parameters can be set via the "bond types" and "extra bond per atom"
 fields in the header section of the data file.  If the
 "create_box"_create_box.html command is used to define the system,
 these 2 parameters can be set via its optional "bond/types" and
-"extra/bond/per/atom" arguments.  And similarly for angles and
-dihedrals.  See the doc pages for these 2 commands for details.
+"extra/bond/per/atom" arguments.  And similarly for angles, dihedrals and
+impropers.  See the doc pages for these 2 commands for details.
 
 :line
 
@@ -137,18 +143,25 @@ ordered linearly within the angle; the central atom is {aatom2}.
 {Atype} must be a value between 1 and the number of angle types
 defined.
 
-The {single/dihedral} style creates a single dihedral of type {btype}
-between two atoms with IDs {batom1} and {batom2}.  The ordering of the
-atoms is the same as in the {Dihedrals} section of a data file read by
-the "read_data"_read_data.html command.  I.e. the 4 atoms are ordered
-linearly within the dihedral.  {Dtype} must be a value between 1 and
+The {single/dihedral} style creates a single dihedral of type {dtype}
+between four atoms with IDs {datom1}, {datom2}, {datom3}, and {datom4}.  The
+ordering of the atoms is the same as in the {Dihedrals} section of a data file
+read by the "read_data"_read_data.html command.  I.e. the 4 atoms are ordered
+linearly within the dihedral.  {dtype} must be a value between 1 and
 the number of dihedral types defined.
 
+The {single/improper} style creates a single improper of type {itype}
+between four atoms with IDs {iatom1}, {iatom2}, {iatom3}, and {iatom4}.  The
+ordering of the atoms is the same as in the {Impropers} section of a data file
+read by the "read_data"_read_data.html command.  I.e. the 4 atoms are ordered
+linearly within the improper.  {itype} must be a value between 1 and
+the number of improper types defined.
+
 :line
 
 The keyword {special} controls whether an internal list of special
-bonds is created after one or more bonds, or a single angle or
-dihedral is added to the system.
+bonds is created after one or more bonds, or a single angle, dihedral or
+improper is added to the system.
 
 The default value is {yes}.  A value of {no} cannot be used
 with the {many} style.
@@ -161,7 +174,7 @@ see the "special_bonds"_special_bonds.html command for details.
 Thus if you are adding a few bonds or a large list of angles all at
 the same time, by using this command repeatedly, it is more efficient
 to only trigger the internal list to be created once, after the last
-bond (or angle, or dihedral) is added:
+bond (or angle, or dihedral, or improper) is added:
 
 create_bonds single/bond 5 52 98 special no
 create_bonds single/bond  5 73 74 special no
@@ -170,7 +183,7 @@ create_bonds single/bond 5 17 386 special no
 create_bonds single/bond 4 112 183 special yes :pre
 
 Note that you MUST insure the internal list is re-built after the last
-bond (angle, dihedral) is added, before performing a simulation.
+bond (angle, dihedral, improper) is added, before performing a simulation.
 Otherwise pairwise interactions will not be properly excluded or
 weighted.  LAMMPS does NOT check that you have done this correctly.
 

From ac8f2e431eca43eaba698fc33972f17f3f340482 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 8 Oct 2019 14:49:20 +0200
Subject: [PATCH 205/237] fix a few cut-n-paste issues

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

diff --git a/doc/src/create_bonds.txt b/doc/src/create_bonds.txt
index 9b9a416eab..9c073b6c55 100644
--- a/doc/src/create_bonds.txt
+++ b/doc/src/create_bonds.txt
@@ -23,13 +23,13 @@ style = {many} or {single/bond} or {single/angle} or {single/dihedral} :ule,l
     btype = bond type of new bond
     batom1,batom2 = atom IDs for two atoms in bond
   {single/angle} args = atype aatom1 aatom2 aatom3
-    atype = bond type of new angle
+    atype = angle type of new angle
     aatom1,aatom2,aatom3 = atom IDs for three atoms in angle
   {single/dihedral} args = dtype datom1 datom2 datom3 datom4
-    dtype = bond type of new dihedral
+    dtype = dihedral type of new dihedral
     datom1,datom2,datom3,datom4 = atom IDs for four atoms in dihedral
   {single/improper} args = itype iatom1 iatom2 iatom3 iatom4
-    itype = bond type of new improper
+    itype = improper type of new improper
     iatom1,iatom2,iatom3,iatom4 = atom IDs for four atoms in improper :pre
 zero or more keyword/value pairs may be appended :l
 keyword = {special} :l
@@ -177,7 +177,7 @@ to only trigger the internal list to be created once, after the last
 bond (or angle, or dihedral, or improper) is added:
 
 create_bonds single/bond 5 52 98 special no
-create_bonds single/bond  5 73 74 special no
+create_bonds single/bond 5 73 74 special no
 ...
 create_bonds single/bond 5 17 386 special no
 create_bonds single/bond 4 112 183 special yes :pre

From 9b15f4e2dc4efb25730aff73e0d7ec453070e56c Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-048-000.ucdavis.edu>
Date: Tue, 8 Oct 2019 12:47:30 -0700
Subject: [PATCH 206/237] Added the change to langevin gjf documentation

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

diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index 07d8b274aa..49ecf96ff6 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -246,11 +246,11 @@ velocity given in "Gronbech-Jensen/Farago"_#Gronbech-Jensen; this velocity
 is shown to be systematically lower than the target temperature by a small
 amount, which grows quadratically with the timestep.
 The {gjf} option {vhalf} outputs the 2GJ half-step velocity given in
-"Gronbech Jensen/Gronbech-Jensen"_#2Gronbech-Jensen; this velocity is shown
-to not have any linear statistical errors for any stable time step.
+"Gronbech Jensen/Gronbech-Jensen"_#2Gronbech-Jensen; for linear systems,
+this velocity is shown to not have any statistical errors for any stable time step.
 An overview of statistically correct Boltzmann and Maxwell-Boltzmann
 sampling of true on-site and true half-step velocities is given in
-"Gronbech-Jensen_#1Gronbech-Jensen.
+"Gronbech-Jensen"_#1Gronbech-Jensen.
 Regardless of the choice of output velocity, the sampling of the configurational
 distribution of atom positions is the same, and linearly consistent with the
 target temperature.

From 945f903683d4044817c7282cd7b473499efbc9d2 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 8 Oct 2019 18:02:21 -0600
Subject: [PATCH 207/237] added an examples/UNITS dir

---
 doc/src/Examples.txt                     |   1 +
 examples/README                          |   7 +
 examples/UNITS/README                    |  49 ++++++
 examples/UNITS/in.ar.lj                  |  43 +++++
 examples/UNITS/in.ar.metal               |  98 +++++++++++
 examples/UNITS/in.ar.real                |  98 +++++++++++
 examples/UNITS/log.ar.lj.8Oct19.g++.1    | 109 +++++++++++++
 examples/UNITS/log.ar.lj.8Oct19.g++.4    | 109 +++++++++++++
 examples/UNITS/log.ar.metal.8Oct19.g++.1 | 197 +++++++++++++++++++++++
 examples/UNITS/log.ar.metal.8Oct19.g++.4 | 197 +++++++++++++++++++++++
 examples/UNITS/log.ar.real.8Oct19.g++.1  | 197 +++++++++++++++++++++++
 examples/UNITS/log.ar.real.8Oct19.g++.4  | 197 +++++++++++++++++++++++
 12 files changed, 1302 insertions(+)
 create mode 100644 examples/UNITS/README
 create mode 100644 examples/UNITS/in.ar.lj
 create mode 100644 examples/UNITS/in.ar.metal
 create mode 100644 examples/UNITS/in.ar.real
 create mode 100644 examples/UNITS/log.ar.lj.8Oct19.g++.1
 create mode 100644 examples/UNITS/log.ar.lj.8Oct19.g++.4
 create mode 100644 examples/UNITS/log.ar.metal.8Oct19.g++.1
 create mode 100644 examples/UNITS/log.ar.metal.8Oct19.g++.4
 create mode 100644 examples/UNITS/log.ar.real.8Oct19.g++.1
 create mode 100644 examples/UNITS/log.ar.real.8Oct19.g++.4

diff --git a/doc/src/Examples.txt b/doc/src/Examples.txt
index 36d0ac86f9..86617e13df 100644
--- a/doc/src/Examples.txt
+++ b/doc/src/Examples.txt
@@ -141,6 +141,7 @@ HEAT: compute thermal conductivity for LJ and water via fix ehex
 KAPPA: compute thermal conductivity via several methods
 MC: using LAMMPS in a Monte Carlo mode to relax the energy of a system
 SPIN: examples for features of the SPIN package
+UNITS: examples that run the same simulation in lj, real, metal units
 USER: examples for USER packages and USER-contributed commands
 VISCOSITY: compute viscosity via several methods :tb(s=:)
 
diff --git a/examples/README b/examples/README
index 68a2317ffc..47463a85d8 100644
--- a/examples/README
+++ b/examples/README
@@ -76,6 +76,7 @@ ellipse:  ellipsoidal particles in spherical solvent, 2d system
 flow:     Couette and Poiseuille flow in a 2d channel
 friction: frictional contact of spherical asperities between 2d surfaces
 gcmc:     Grand Canonical Monte Carlo (GCMC) via the fix gcmc command
+gjf:      use of fix langevin Gronbech-Jensen/Farago option
 granregion: use of fix wall/region/gran as boundary on granular particles
 hugoniostat: Hugoniostat shock dynamics
 hyper:    global and local hyperdynamics of diffusion on Pt surface
@@ -163,6 +164,12 @@ The MC directory has an example script for using LAMMPS as an
 energy-evaluation engine in a iterative Monte Carlo energy-relaxation
 loop.
 
+The UNITS directory contains examples of input scripts modeling the
+same Lennard-Jones liquid model, written in 3 different unit systems:
+lj, real, and metal.  So that you can see how to scale/unscale input
+and output values read/written by LAMMPS to verify you are performing
+the same simulation in different unit systems.
+
 The USER directory contains subdirectories of user-provided example
 scripts for ser packages.  See the README files in those directories
 for more info.  See the doc/Section_start.html file for more info
diff --git a/examples/UNITS/README b/examples/UNITS/README
new file mode 100644
index 0000000000..0bc2607cc6
--- /dev/null
+++ b/examples/UNITS/README
@@ -0,0 +1,49 @@
+This directory has 3 scripts which show how to run the same problem
+using the 3 most common units system used in LAMMPS: lj, real, and
+metal units.  As stated on the units command doc page:
+
+"Any simulation you perform for one choice of units can be duplicated
+with any other unit setting LAMMPS supports. ...  To perform the same
+simulation in a different set of units you must change all the
+unit-based input parameters in your input script and other input files
+(data file, potential files, etc) correctly to the new units.  And you
+must correctly convert all output from the new units to the old units
+when comparing to the original results.  That is often not simple to
+do."
+
+These examples are meant to illustrate how to do this for a simple
+Lennard-Jones liquid (argon).  All of the scripts have a set of
+variables defined at the top which can be changed as command line
+arguments (e.g. -v cutoff 3.0).  All 3 scripts give identical output,
+modulo round-offs due to the finite precision of the conversion
+factors used, either internally in LAMMPS or in the scripts.  If there
+were run for a long time, the trajectories would diverge, but they
+would still give statistically identical results.
+
+The LJ script is the simplest; it is similar to the bench/in.lj
+script.
+
+The real and metal scripts each have a set of variables at the top
+which define scale factors for converting quantities like distance,
+energy, pressure from reduced LJ units to real or metal units.  Once
+these are defined the rest of the input script is very similar to the
+LJ script.  The approprate scale factor is applied to every input.
+Output quantities are printed in both the native real/metal units and
+unscaled back to LJ units.  So that you can see the outputs are the
+same if you examine the log files.  Comments about this comparison
+are at the bottom of the real and metal scripts.
+
+If you understand LJ reduced units (see Allen & Tildesley's Computer
+Simulation of Liquids, Appendix B for a nice discussion), and you
+study these scripts, you should be able to convert an input script in
+one set of units to an identical input script in an alternate set of
+units.  Where "identical" means it runs the same simulation in a
+statistical sense.  For example you could easily define conversion
+factors from real to metal units or vice versa, and use them to scale
+inputs and outputs in one script to produce a script in alternate
+units.
+
+You can find the full set of scale factors LAMMPS uses internally for
+different unit systems it supports, at the top of the src/udpate.cpp
+file.  A couple of those values are used in the real and metal
+scripts.
diff --git a/examples/UNITS/in.ar.lj b/examples/UNITS/in.ar.lj
new file mode 100644
index 0000000000..264ead8ab8
--- /dev/null
+++ b/examples/UNITS/in.ar.lj
@@ -0,0 +1,43 @@
+# Ar in lj units
+
+# simulation params in reduced units
+# settable from command line
+# epsilon = sigma = mass = 1.0
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+variable        rhostar index 0.8842
+variable        dt index 0.005
+variable        cutoff index 2.5
+variable        skin index 0.3
+variable        tinitial index 1.0
+variable        nthermo index 10
+variable        nsteps index 100
+
+# script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc ${rhostar}
+region		box block 0 $x 0 $y 0 $z
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create ${tinitial} 12345
+
+pair_style	lj/cut ${cutoff}
+pair_coeff	1 1 1.0 1.0
+
+neighbor	${skin} bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+timestep	${dt}
+
+thermo		10
+
+run		100
diff --git a/examples/UNITS/in.ar.metal b/examples/UNITS/in.ar.metal
new file mode 100644
index 0000000000..50f105530e
--- /dev/null
+++ b/examples/UNITS/in.ar.metal
@@ -0,0 +1,98 @@
+# Ar in metal units
+
+# simulation params in reduced units
+# settable from command line
+# epsilon, sigma, mass set below
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+variable        rhostar index 0.8842
+variable        dt index 0.005
+variable        cutoff index 2.5
+variable        skin index 0.3
+variable        tinitial index 1.0
+variable        nthermo index 10
+variable        nsteps index 100
+
+# physical constants from update.cpp
+
+variable        kb index 8.617343e-5          # kB in eV/K
+variable        avogadro index 6.02214129e23  # Avogadro's number
+
+# Ar properties in metal units
+
+variable        epskb index 117.7             # LJ epsilon/kB in degrees K
+variable        sigma index 3.504             # LJ sigma in Angstroms
+variable        epsilon equal ${epskb}*${kb}  # LJ epsilon in eV
+variable        mass index 39.95              # mass in g/mole
+
+# scale factors
+
+# sigma = scale factor on distance, converts reduced distance to Angs
+# epsilon = scale factor on energy, converts reduced energy to eV
+# tmpscale = scale factor on temperature, converts reduced temp to degrees K
+# tscale = scale factor on time, converts reduced time to ps
+#   formula is t = t* / sqrt(epsilon/mass/sigma^2), but need t in fs
+#   use epsilon (Joule), mass (kg/atom), sigma (meter) to get t in seconds
+# pscale = scale factor on pressure, converts reduced pressure to bars
+#   formula is P = P* / (sigma^3/epsilon), but need P in atmospheres
+#   use sigma (meter), epsilon (Joule) to get P in nt/meter^2, convert to bars
+
+variable        eVtoJoule index 1.602e-19     # convert eV to Joules
+variable        NtMtoAtm equal 1.0e-5         # convert Nt/meter^2 to bars
+
+variable        tmpscale equal ${epskb}
+variable        epsilonJ equal ${epsilon}*${eVtoJoule}
+variable        massKgAtom equal ${mass}/1000.0/${avogadro}
+variable        sigmaM equal ${sigma}/1.0e10
+variable        sigmaMsq equal ${sigmaM}*${sigmaM}
+variable        tscale equal 1.0e12/sqrt(${epsilonJ}/${massKgAtom}/${sigmaMsq})
+variable        sigmaM3 equal ${sigmaM}*${sigmaM}*${sigmaM}
+variable        pscale equal ${NtMtoAtm}/(${sigmaM3}/(${epsilonJ}))
+
+# variables
+# alat = lattice constant in Angs (at reduced density rhostar)
+# temp = reduced temperature for output
+# epair,emol,etotal = reduced epair,emol,etotal energies for output
+# press = reduced pressure for output
+
+variable        alat equal (4.0*${sigma}*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        temp equal temp/${tmpscale}
+variable        epair equal epair/${epsilon}
+variable        emol equal emol/${epsilon}
+variable        etotal equal etotal/${epsilon}
+variable        press equal press/${pscale}
+
+# same script as in.ar.lj
+
+units		metal
+atom_style	atomic
+
+lattice		fcc ${alat}
+region		box block 0 $x 0 $y 0 $z
+create_box	1 box
+create_atoms	1 box
+mass		1 ${mass}
+
+velocity	all create $(v_tinitial*v_epskb) 12345
+
+pair_style	lj/cut $(v_cutoff*v_sigma)
+pair_coeff	1 1 ${epsilon} ${sigma}
+
+neighbor	$(v_skin*v_sigma) bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+timestep	$(v_dt*v_tscale)
+
+# columns 2,3,4 = temp,pe,press in metal units
+# columns 5-9 = temp,energy.press in reduced units, compare to in.ar.lj
+# need to include metal unit output to enable use of reduced variables
+
+thermo_style    custom step temp pe press v_temp v_epair v_emol v_etotal v_press
+thermo_modify	norm yes
+thermo		${nthermo}
+
+run		${nsteps}
diff --git a/examples/UNITS/in.ar.real b/examples/UNITS/in.ar.real
new file mode 100644
index 0000000000..ea9670e599
--- /dev/null
+++ b/examples/UNITS/in.ar.real
@@ -0,0 +1,98 @@
+# Ar in real units
+
+# simulation params in reduced units
+# settable from command line
+# epsilon, sigma, mass set below
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+variable        rhostar index 0.8842
+variable        dt index 0.005
+variable        cutoff index 2.5
+variable        skin index 0.3
+variable        tinitial index 1.0
+variable        nthermo index 10
+variable        nsteps index 100
+
+# physical constants from update.cpp
+
+variable        kb index 0.0019872067         # kB in Kcal/mole/K
+variable        avogadro index 6.02214129e23  # Avogadro's number
+
+# Ar properties in real units
+
+variable        epskb index 117.7             # LJ epsilon/kB in degrees K
+variable        sigma index 3.504             # LJ sigma in Angstroms
+variable        epsilon equal ${epskb}*${kb}  # LJ epsilon in Kcal/mole
+variable        mass index 39.95              # mass in g/mole
+
+# scale factors
+
+# sigma = scale factor on distance, converts reduced distance to Angs
+# epsilon = scale factor on energy, converts reduced energy to Kcal/mole
+# tmpscale = scale factor on temperature, converts reduced temp to degrees K
+# tscale = scale factor on time, converts reduced time to fs
+#   formula is t = t* / sqrt(epsilon/mass/sigma^2), but need t in fs
+#   use epsilon (Joule/mole), mass (kg/mole), sigma (meter) to get t in seconds
+# pscale = scale factor on pressure, converts reduced pressure to atmospheres
+#   formula is P = P* / (sigma^3/epsilon), but need P in atmospheres
+#   use sigma (meter), epsilon (Joule) to get P in nt/meter^2, convert to atms
+
+variable        KcaltoJoule index 4.1868e3    # convert Kcals to Joules
+variable        NtMtoAtm equal 1.0/1.0135e5   # convert Nt/meter^2 to Atmospheres
+
+variable        tmpscale equal ${epskb}
+variable        epsJmole equal ${epsilon}*${KcaltoJoule}
+variable        massKgmole equal ${mass}/1000.0
+variable        sigmaM equal ${sigma}/1.0e10
+variable        sigmaMsq equal ${sigmaM}*${sigmaM}
+variable        tscale equal 1.0e15/sqrt(${epsJmole}/${massKgmole}/${sigmaMsq})
+variable        sigmaM3 equal ${sigmaM}*${sigmaM}*${sigmaM}
+variable        pscale equal ${NtMtoAtm}/(${sigmaM3}/(${epsJmole}/${avogadro}))
+
+# variables
+# alat = lattice constant in Angs (at reduced density rhostar)
+# temp = reduced temperature for output
+# epair,emol,etotal = reduced epair,emol,etotal energies for output
+# press = reduced pressure for output
+
+variable        alat equal (4.0*${sigma}*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        temp equal temp/${tmpscale}
+variable        epair equal epair/${epsilon}
+variable        emol equal emol/${epsilon}
+variable        etotal equal etotal/${epsilon}
+variable        press equal press/${pscale}
+
+# same script as in.ar.lj
+
+units		real
+atom_style	atomic
+
+lattice		fcc ${alat}
+region		box block 0 $x 0 $y 0 $z
+create_box	1 box
+create_atoms	1 box
+mass		1 ${mass}
+
+velocity	all create $(v_tinitial*v_epskb) 12345
+
+pair_style	lj/cut $(v_cutoff*v_sigma)
+pair_coeff	1 1 ${epsilon} ${sigma}
+
+neighbor	$(v_skin*v_sigma) bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+timestep	$(v_dt*v_tscale)
+
+# columns 2,3,4 = temp,pe,press in real units
+# columns 5-9 = temp,energy.press in reduced units, compare to in.ar.lj
+# need to include real unit output to enable use of reduced variables
+
+thermo_style    custom step temp pe press v_temp v_epair v_emol v_etotal v_press
+thermo_modify	norm yes
+thermo		${nthermo}
+
+run		${nsteps}
diff --git a/examples/UNITS/log.ar.lj.8Oct19.g++.1 b/examples/UNITS/log.ar.lj.8Oct19.g++.1
new file mode 100644
index 0000000000..39c3143cf5
--- /dev/null
+++ b/examples/UNITS/log.ar.lj.8Oct19.g++.1
@@ -0,0 +1,109 @@
+LAMMPS (19 Sep 2019)
+# Ar in lj units
+
+# simulation params in reduced units
+# settable from command line
+# epsilon = sigma = mass = 1.0
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+variable        rhostar index 0.8842
+variable        dt index 0.005
+variable        cutoff index 2.5
+variable        skin index 0.3
+variable        tinitial index 1.0
+variable        nthermo index 10
+variable        nsteps index 100
+
+# script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc ${rhostar}
+lattice		fcc 0.8842
+Lattice spacing in x,y,z = 1.65388 1.65388 1.65388
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.26938 8.26938 8.26938)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  create_atoms CPU = 0.000547171 secs
+mass		1 1.0
+
+velocity	all create ${tinitial} 12345
+velocity	all create 1.0 12345
+
+pair_style	lj/cut ${cutoff}
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0
+
+neighbor	${skin} bin
+neighbor	0.3 bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+timestep	${dt}
+timestep	0.005
+
+thermo		10
+
+run		100
+Neighbor list info ...
+  update every 20 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.644 | 2.644 | 2.644 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            1   -7.1026383            0   -5.6056383   -5.1224757 
+      10   0.74213042   -6.7245488            0   -5.6135795   -3.1363153 
+      20   0.36167746   -6.1681704            0   -5.6267393  -0.40461854 
+      30    0.4684512   -6.3315744            0    -5.630303   -1.0390065 
+      40   0.46774191   -6.3308002            0   -5.6305906    -1.077533 
+      50   0.48323399   -6.3533122            0   -5.6299109   -1.1506287 
+      60   0.49569105   -6.3711644            0   -5.6291149   -1.2296104 
+      70    0.5208333   -6.4096336            0   -5.6299462   -1.4483636 
+      80   0.53708431   -6.4345933            0   -5.6305781   -1.5945708 
+      90   0.52618946   -6.4185937            0   -5.6308881   -1.5264055 
+     100   0.52862701   -6.4231724            0   -5.6318178   -1.5714077 
+Loop time of 0.065218 on 1 procs for 100 steps with 500 atoms
+
+Performance: 662394.104 tau/day, 1533.320 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.053584   | 0.053584   | 0.053584   |   0.0 | 82.16
+Neigh   | 0.0075939  | 0.0075939  | 0.0075939  |   0.0 | 11.64
+Comm    | 0.0022638  | 0.0022638  | 0.0022638  |   0.0 |  3.47
+Output  | 0.00021172 | 0.00021172 | 0.00021172 |   0.0 |  0.32
+Modify  | 0.0011077  | 0.0011077  | 0.0011077  |   0.0 |  1.70
+Other   |            | 0.0004568  |            |       |  0.70
+
+Nlocal:    500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1946 ave 1946 max 1946 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    19572 ave 19572 max 19572 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 19572
+Ave neighs/atom = 39.144
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/UNITS/log.ar.lj.8Oct19.g++.4 b/examples/UNITS/log.ar.lj.8Oct19.g++.4
new file mode 100644
index 0000000000..dba5ffb66a
--- /dev/null
+++ b/examples/UNITS/log.ar.lj.8Oct19.g++.4
@@ -0,0 +1,109 @@
+LAMMPS (19 Sep 2019)
+# Ar in lj units
+
+# simulation params in reduced units
+# settable from command line
+# epsilon = sigma = mass = 1.0
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+variable        rhostar index 0.8842
+variable        dt index 0.005
+variable        cutoff index 2.5
+variable        skin index 0.3
+variable        tinitial index 1.0
+variable        nthermo index 10
+variable        nsteps index 100
+
+# script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc ${rhostar}
+lattice		fcc 0.8842
+Lattice spacing in x,y,z = 1.65388 1.65388 1.65388
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.26938 8.26938 8.26938)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  create_atoms CPU = 0.000570774 secs
+mass		1 1.0
+
+velocity	all create ${tinitial} 12345
+velocity	all create 1.0 12345
+
+pair_style	lj/cut ${cutoff}
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0
+
+neighbor	${skin} bin
+neighbor	0.3 bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+timestep	${dt}
+timestep	0.005
+
+thermo		10
+
+run		100
+Neighbor list info ...
+  update every 20 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.609 | 2.609 | 2.609 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            1   -7.1026383            0   -5.6056383   -5.1224757 
+      10   0.73621446   -6.7154544            0   -5.6133413    -3.089257 
+      20   0.35775263   -6.1618707            0    -5.626315  -0.37875949 
+      30   0.47139877   -6.3359656            0   -5.6302816   -1.1018761 
+      40   0.46337135   -6.3247084            0   -5.6310415   -1.0985336 
+      50   0.48738877    -6.360393            0    -5.630772   -1.2274707 
+      60   0.50832261   -6.3913892            0   -5.6304302    -1.374293 
+      70   0.50988271   -6.3936997            0   -5.6304053   -1.4112286 
+      80   0.53931444   -6.4367444            0   -5.6293906   -1.6484686 
+      90   0.55277272   -6.4563334            0   -5.6288326    -1.760598 
+     100   0.54916776   -6.4507537            0   -5.6286495    -1.728837 
+Loop time of 0.0237499 on 4 procs for 100 steps with 500 atoms
+
+Performance: 1818955.951 tau/day, 4210.546 timesteps/s
+97.1% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0098808  | 0.011585   | 0.015043   |   1.9 | 48.78
+Neigh   | 0.0015168  | 0.0017335  | 0.001997   |   0.4 |  7.30
+Comm    | 0.005949   | 0.0097297  | 0.011739   |   2.3 | 40.97
+Output  | 0.00019789 | 0.0002324  | 0.00032282 |   0.0 |  0.98
+Modify  | 0.00021482 | 0.00025994 | 0.00031853 |   0.0 |  1.09
+Other   |            | 0.0002095  |            |       |  0.88
+
+Nlocal:    125 ave 133 max 117 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:    1099 ave 1107 max 1091 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:    4909 ave 5493 max 4644 min
+Histogram: 1 2 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 19636
+Ave neighs/atom = 39.272
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/UNITS/log.ar.metal.8Oct19.g++.1 b/examples/UNITS/log.ar.metal.8Oct19.g++.1
new file mode 100644
index 0000000000..8bcf54f6ed
--- /dev/null
+++ b/examples/UNITS/log.ar.metal.8Oct19.g++.1
@@ -0,0 +1,197 @@
+LAMMPS (19 Sep 2019)
+# Ar in metal units
+
+# simulation params in reduced units
+# settable from command line
+# epsilon, sigma, mass set below
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+variable        rhostar index 0.8842
+variable        dt index 0.005
+variable        cutoff index 2.5
+variable        skin index 0.3
+variable        tinitial index 1.0
+variable        nthermo index 10
+variable        nsteps index 100
+
+# physical constants from update.cpp
+
+variable        kb index 8.617343e-5          # kB in eV/K
+variable        avogadro index 6.02214129e23  # Avogadro's number
+
+# Ar properties in metal units
+
+variable        epskb index 117.7             # LJ epsilon/kB in degrees K
+variable        sigma index 3.504             # LJ sigma in Angstroms
+variable        epsilon equal ${epskb}*${kb}  # LJ epsilon in eV
+variable        epsilon equal 117.7*${kb}  
+variable        epsilon equal 117.7*8.617343e-5  
+variable        mass index 39.95              # mass in g/mole
+
+# scale factors
+
+# sigma = scale factor on distance, converts reduced distance to Angs
+# epsilon = scale factor on energy, converts reduced energy to eV
+# tmpscale = scale factor on temperature, converts reduced temp to degrees K
+# tscale = scale factor on time, converts reduced time to ps
+#   formula is t = t* / sqrt(epsilon/mass/sigma^2), but need t in fs
+#   use epsilon (Joule), mass (kg/atom), sigma (meter) to get t in seconds
+# pscale = scale factor on pressure, converts reduced pressure to bars
+#   formula is P = P* / (sigma^3/epsilon), but need P in atmospheres
+#   use sigma (meter), epsilon (Joule) to get P in nt/meter^2, convert to bars
+
+variable        eVtoJoule index 1.602e-19     # convert eV to Joules
+variable        NtMtoAtm equal 1.0e-5         # convert Nt/meter^2 to bars
+
+variable        tmpscale equal ${epskb}
+variable        tmpscale equal 117.7
+variable        epsilonJ equal ${epsilon}*${eVtoJoule}
+variable        epsilonJ equal 0.010142612711*${eVtoJoule}
+variable        epsilonJ equal 0.010142612711*1.602e-19
+variable        massKgAtom equal ${mass}/1000.0/${avogadro}
+variable        massKgAtom equal 39.95/1000.0/${avogadro}
+variable        massKgAtom equal 39.95/1000.0/6.02214129e23
+variable        sigmaM equal ${sigma}/1.0e10
+variable        sigmaM equal 3.504/1.0e10
+variable        sigmaMsq equal ${sigmaM}*${sigmaM}
+variable        sigmaMsq equal 3.504e-10*${sigmaM}
+variable        sigmaMsq equal 3.504e-10*3.504e-10
+variable        tscale equal 1.0e12/sqrt(${epsilonJ}/${massKgAtom}/${sigmaMsq})
+variable        tscale equal 1.0e12/sqrt(1.6248465563022e-21/${massKgAtom}/${sigmaMsq})
+variable        tscale equal 1.0e12/sqrt(1.6248465563022e-21/6.6338529895236e-26/${sigmaMsq})
+variable        tscale equal 1.0e12/sqrt(1.6248465563022e-21/6.6338529895236e-26/1.2278016e-19)
+variable        sigmaM3 equal ${sigmaM}*${sigmaM}*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*${sigmaM}*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*3.504e-10*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*3.504e-10*3.504e-10
+variable        pscale equal ${NtMtoAtm}/(${sigmaM3}/(${epsilonJ}))
+variable        pscale equal 1e-05/(${sigmaM3}/(${epsilonJ}))
+variable        pscale equal 1e-05/(4.3022168064e-29/(${epsilonJ}))
+variable        pscale equal 1e-05/(4.3022168064e-29/(1.6248465563022e-21))
+
+# variables
+# alat = lattice constant in Angs (at reduced density rhostar)
+# temp = reduced temperature for output
+# epair,emol,etotal = reduced epair,emol,etotal energies for output
+# press = reduced pressure for output
+
+variable        alat equal (4.0*${sigma}*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*3.504/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*3.504/0.8842)^(1.0/3.0)
+variable        temp equal temp/${tmpscale}
+variable        temp equal temp/117.7
+variable        epair equal epair/${epsilon}
+variable        epair equal epair/0.010142612711
+variable        emol equal emol/${epsilon}
+variable        emol equal emol/0.010142612711
+variable        etotal equal etotal/${epsilon}
+variable        etotal equal etotal/0.010142612711
+variable        press equal press/${pscale}
+variable        press equal press/377.676586146256
+
+# same script as in.ar.lj
+
+units		metal
+atom_style	atomic
+
+lattice		fcc ${alat}
+lattice		fcc 5.79518437579763
+Lattice spacing in x,y,z = 5.79518 5.79518 5.79518
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (28.9759 28.9759 28.9759)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  create_atoms CPU = 0.000549078 secs
+mass		1 ${mass}
+mass		1 39.95
+
+velocity	all create $(v_tinitial*v_epskb) 12345
+velocity	all create 117.70000000000000284 12345
+
+pair_style	lj/cut $(v_cutoff*v_sigma)
+pair_style	lj/cut 8.7599999999999997868
+pair_coeff	1 1 ${epsilon} ${sigma}
+pair_coeff	1 1 0.010142612711 ${sigma}
+pair_coeff	1 1 0.010142612711 3.504
+
+neighbor	$(v_skin*v_sigma) bin
+neighbor	1.0511999999999999122 bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+timestep	$(v_dt*v_tscale)
+timestep	0.011194658410003900315
+
+# columns 2,3,4 = temp,pe,press in metal units
+# columns 5-9 = temp,energy.press in reduced units, compare to in.ar.lj
+# need to include metal unit output to enable use of reduced variables
+
+thermo_style    custom step temp pe press v_temp v_epair v_emol v_etotal v_press
+thermo_modify	norm yes
+thermo		${nthermo}
+thermo		10
+
+run		${nsteps}
+run		100
+Neighbor list info ...
+  update every 20 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9.8112
+  ghost atom cutoff = 9.8112
+  binsize = 4.9056, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.644 | 2.644 | 2.644 Mbytes
+Step Temp PotEng Press v_temp v_epair v_emol v_etotal v_press 
+       0        117.7  -0.07203931   -1934.8523            1   -7.1026383            0   -5.6056383     -5.12304 
+      10    87.345225  -0.06820404   -1184.5618   0.74210047    -6.724504            0   -5.6135796   -3.1364449 
+      20    42.569809 -0.062561408   -152.82812   0.36168062   -6.1681748            0   -5.6267389  -0.40465341 
+      30    55.137637 -0.064219154   -392.49645   0.46845911   -6.3316185            0   -5.6303352   -1.0392396 
+      40    55.053014 -0.064210828   -406.99941   0.46774014   -6.3307976            0   -5.6305906     -1.07764 
+      50     56.87723 -0.064439241   -434.61958     0.483239   -6.3533177            0   -5.6299089   -1.1507718 
+      60    58.344019 -0.064620383    -464.4684    0.4957011   -6.3711772            0   -5.6291126   -1.2298046 
+      70     61.30301 -0.065010529   -547.09852    0.5208412   -6.4096433            0    -5.629944     -1.44859 
+      80    63.214836 -0.065263563   -602.29599   0.53708442   -6.4345909            0   -5.6305755   -1.5947401 
+      90    61.931826 -0.065101194    -576.5342   0.52618374   -6.4185823            0   -5.6308852   -1.5265288 
+     100    62.221816 -0.065148028   -593.59878   0.52864755   -6.4231998            0   -5.6318144   -1.5717119 
+Loop time of 0.04864 on 1 procs for 100 steps with 500 atoms
+
+Performance: 1988.524 ns/day, 0.012 hours/ns, 2055.921 timesteps/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    | 0.039802   | 0.039802   | 0.039802   |   0.0 | 81.83
+Neigh   | 0.0057771  | 0.0057771  | 0.0057771  |   0.0 | 11.88
+Comm    | 0.0015905  | 0.0015905  | 0.0015905  |   0.0 |  3.27
+Output  | 0.00033736 | 0.00033736 | 0.00033736 |   0.0 |  0.69
+Modify  | 0.00077343 | 0.00077343 | 0.00077343 |   0.0 |  1.59
+Other   |            | 0.0003595  |            |       |  0.74
+
+Nlocal:    500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1946 ave 1946 max 1946 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    19572 ave 19572 max 19572 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 19572
+Ave neighs/atom = 39.144
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/UNITS/log.ar.metal.8Oct19.g++.4 b/examples/UNITS/log.ar.metal.8Oct19.g++.4
new file mode 100644
index 0000000000..5a88231128
--- /dev/null
+++ b/examples/UNITS/log.ar.metal.8Oct19.g++.4
@@ -0,0 +1,197 @@
+LAMMPS (19 Sep 2019)
+# Ar in metal units
+
+# simulation params in reduced units
+# settable from command line
+# epsilon, sigma, mass set below
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+variable        rhostar index 0.8842
+variable        dt index 0.005
+variable        cutoff index 2.5
+variable        skin index 0.3
+variable        tinitial index 1.0
+variable        nthermo index 10
+variable        nsteps index 100
+
+# physical constants from update.cpp
+
+variable        kb index 8.617343e-5          # kB in eV/K
+variable        avogadro index 6.02214129e23  # Avogadro's number
+
+# Ar properties in metal units
+
+variable        epskb index 117.7             # LJ epsilon/kB in degrees K
+variable        sigma index 3.504             # LJ sigma in Angstroms
+variable        epsilon equal ${epskb}*${kb}  # LJ epsilon in eV
+variable        epsilon equal 117.7*${kb}  
+variable        epsilon equal 117.7*8.617343e-5  
+variable        mass index 39.95              # mass in g/mole
+
+# scale factors
+
+# sigma = scale factor on distance, converts reduced distance to Angs
+# epsilon = scale factor on energy, converts reduced energy to eV
+# tmpscale = scale factor on temperature, converts reduced temp to degrees K
+# tscale = scale factor on time, converts reduced time to ps
+#   formula is t = t* / sqrt(epsilon/mass/sigma^2), but need t in fs
+#   use epsilon (Joule), mass (kg/atom), sigma (meter) to get t in seconds
+# pscale = scale factor on pressure, converts reduced pressure to bars
+#   formula is P = P* / (sigma^3/epsilon), but need P in atmospheres
+#   use sigma (meter), epsilon (Joule) to get P in nt/meter^2, convert to bars
+
+variable        eVtoJoule index 1.602e-19     # convert eV to Joules
+variable        NtMtoAtm equal 1.0e-5         # convert Nt/meter^2 to bars
+
+variable        tmpscale equal ${epskb}
+variable        tmpscale equal 117.7
+variable        epsilonJ equal ${epsilon}*${eVtoJoule}
+variable        epsilonJ equal 0.010142612711*${eVtoJoule}
+variable        epsilonJ equal 0.010142612711*1.602e-19
+variable        massKgAtom equal ${mass}/1000.0/${avogadro}
+variable        massKgAtom equal 39.95/1000.0/${avogadro}
+variable        massKgAtom equal 39.95/1000.0/6.02214129e23
+variable        sigmaM equal ${sigma}/1.0e10
+variable        sigmaM equal 3.504/1.0e10
+variable        sigmaMsq equal ${sigmaM}*${sigmaM}
+variable        sigmaMsq equal 3.504e-10*${sigmaM}
+variable        sigmaMsq equal 3.504e-10*3.504e-10
+variable        tscale equal 1.0e12/sqrt(${epsilonJ}/${massKgAtom}/${sigmaMsq})
+variable        tscale equal 1.0e12/sqrt(1.6248465563022e-21/${massKgAtom}/${sigmaMsq})
+variable        tscale equal 1.0e12/sqrt(1.6248465563022e-21/6.6338529895236e-26/${sigmaMsq})
+variable        tscale equal 1.0e12/sqrt(1.6248465563022e-21/6.6338529895236e-26/1.2278016e-19)
+variable        sigmaM3 equal ${sigmaM}*${sigmaM}*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*${sigmaM}*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*3.504e-10*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*3.504e-10*3.504e-10
+variable        pscale equal ${NtMtoAtm}/(${sigmaM3}/(${epsilonJ}))
+variable        pscale equal 1e-05/(${sigmaM3}/(${epsilonJ}))
+variable        pscale equal 1e-05/(4.3022168064e-29/(${epsilonJ}))
+variable        pscale equal 1e-05/(4.3022168064e-29/(1.6248465563022e-21))
+
+# variables
+# alat = lattice constant in Angs (at reduced density rhostar)
+# temp = reduced temperature for output
+# epair,emol,etotal = reduced epair,emol,etotal energies for output
+# press = reduced pressure for output
+
+variable        alat equal (4.0*${sigma}*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*3.504/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*3.504/0.8842)^(1.0/3.0)
+variable        temp equal temp/${tmpscale}
+variable        temp equal temp/117.7
+variable        epair equal epair/${epsilon}
+variable        epair equal epair/0.010142612711
+variable        emol equal emol/${epsilon}
+variable        emol equal emol/0.010142612711
+variable        etotal equal etotal/${epsilon}
+variable        etotal equal etotal/0.010142612711
+variable        press equal press/${pscale}
+variable        press equal press/377.676586146256
+
+# same script as in.ar.lj
+
+units		metal
+atom_style	atomic
+
+lattice		fcc ${alat}
+lattice		fcc 5.79518437579763
+Lattice spacing in x,y,z = 5.79518 5.79518 5.79518
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (28.9759 28.9759 28.9759)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  create_atoms CPU = 0.000674009 secs
+mass		1 ${mass}
+mass		1 39.95
+
+velocity	all create $(v_tinitial*v_epskb) 12345
+velocity	all create 117.70000000000000284 12345
+
+pair_style	lj/cut $(v_cutoff*v_sigma)
+pair_style	lj/cut 8.7599999999999997868
+pair_coeff	1 1 ${epsilon} ${sigma}
+pair_coeff	1 1 0.010142612711 ${sigma}
+pair_coeff	1 1 0.010142612711 3.504
+
+neighbor	$(v_skin*v_sigma) bin
+neighbor	1.0511999999999999122 bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+timestep	$(v_dt*v_tscale)
+timestep	0.011194658410003900315
+
+# columns 2,3,4 = temp,pe,press in metal units
+# columns 5-9 = temp,energy.press in reduced units, compare to in.ar.lj
+# need to include metal unit output to enable use of reduced variables
+
+thermo_style    custom step temp pe press v_temp v_epair v_emol v_etotal v_press
+thermo_modify	norm yes
+thermo		${nthermo}
+thermo		10
+
+run		${nsteps}
+run		100
+Neighbor list info ...
+  update every 20 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9.8112
+  ghost atom cutoff = 9.8112
+  binsize = 4.9056, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.609 | 2.609 | 2.609 Mbytes
+Step Temp PotEng Press v_temp v_epair v_emol v_etotal v_press 
+       0        117.7  -0.07203931   -1934.8523            1   -7.1026383            0   -5.6056383     -5.12304 
+      10    86.648851  -0.06811179   -1166.7855   0.73618395   -6.7154088            0   -5.6133414   -3.0893774 
+      20    42.107954 -0.062497536   -143.06615   0.35775662   -6.1618774            0   -5.6263157  -0.37880598 
+      30    55.484504 -0.064263032   -416.20245   0.47140615   -6.3359445            0   -5.6302495   -1.1020075 
+      40    54.538222 -0.064148334   -414.88071   0.46336637   -6.3246361            0   -5.6309766   -1.0985079 
+      50    57.367693 -0.064511259   -463.67683   0.48740606   -6.3604182            0   -5.6307714   -1.2277087 
+      60    59.828794 -0.064824938   -519.05997   0.50831601   -6.3913451            0    -5.630396   -1.3743504 
+      70    60.014616 -0.064848979   -533.07604   0.50989478   -6.3937154            0   -5.6304029   -1.4114617 
+      80     63.47861 -0.065285885   -622.71073   0.53932549   -6.4367917            0   -5.6294215   -1.6487936 
+      90    65.060881 -0.065484011   -664.99883   0.55276874   -6.4563257            0   -5.6288309   -1.7607627 
+     100    64.637033 -0.065427467   -653.00765   0.54916765   -6.4507508            0   -5.6286468   -1.7290128 
+Loop time of 0.0258265 on 4 procs for 100 steps with 500 atoms
+
+Performance: 3745.060 ns/day, 0.006 hours/ns, 3871.990 timesteps/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    | 0.0090213  | 0.012419   | 0.015494   |   2.1 | 48.09
+Neigh   | 0.0013709  | 0.0018765  | 0.0022483  |   0.7 |  7.27
+Comm    | 0.0071132  | 0.010597   | 0.014538   |   2.6 | 41.03
+Output  | 0.00039983 | 0.00042897 | 0.00049567 |   0.0 |  1.66
+Modify  | 0.00024104 | 0.00028801 | 0.00031543 |   0.0 |  1.12
+Other   |            | 0.0002173  |            |       |  0.84
+
+Nlocal:    125 ave 133 max 117 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:    1099 ave 1107 max 1091 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:    4908.75 ave 5492 max 4644 min
+Histogram: 1 2 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 19635
+Ave neighs/atom = 39.27
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/UNITS/log.ar.real.8Oct19.g++.1 b/examples/UNITS/log.ar.real.8Oct19.g++.1
new file mode 100644
index 0000000000..7c046ab965
--- /dev/null
+++ b/examples/UNITS/log.ar.real.8Oct19.g++.1
@@ -0,0 +1,197 @@
+LAMMPS (19 Sep 2019)
+# Ar in real units
+
+# simulation params in reduced units
+# settable from command line
+# epsilon, sigma, mass set below
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+variable        rhostar index 0.8842
+variable        dt index 0.005
+variable        cutoff index 2.5
+variable        skin index 0.3
+variable        tinitial index 1.0
+variable        nthermo index 10
+variable        nsteps index 100
+
+# physical constants from update.cpp
+
+variable        kb index 0.0019872067         # kB in Kcal/mole/K
+variable        avogadro index 6.02214129e23  # Avogadro's number
+
+# Ar properties in real units
+
+variable        epskb index 117.7             # LJ epsilon/kB in degrees K
+variable        sigma index 3.504             # LJ sigma in Angstroms
+variable        epsilon equal ${epskb}*${kb}  # LJ epsilon in Kcal/mole
+variable        epsilon equal 117.7*${kb}  
+variable        epsilon equal 117.7*0.0019872067  
+variable        mass index 39.95              # mass in g/mole
+
+# scale factors
+
+# sigma = scale factor on distance, converts reduced distance to Angs
+# epsilon = scale factor on energy, converts reduced energy to Kcal/mole
+# tmpscale = scale factor on temperature, converts reduced temp to degrees K
+# tscale = scale factor on time, converts reduced time to fs
+#   formula is t = t* / sqrt(epsilon/mass/sigma^2), but need t in fs
+#   use epsilon (Joule/mole), mass (kg/mole), sigma (meter) to get t in seconds
+# pscale = scale factor on pressure, converts reduced pressure to atmospheres
+#   formula is P = P* / (sigma^3/epsilon), but need P in atmospheres
+#   use sigma (meter), epsilon (Joule) to get P in nt/meter^2, convert to atms
+
+variable        KcaltoJoule index 4.1868e3    # convert Kcals to Joules
+variable        NtMtoAtm equal 1.0/1.0135e5   # convert Nt/meter^2 to Atmospheres
+
+variable        tmpscale equal ${epskb}
+variable        tmpscale equal 117.7
+variable        epsJmole equal ${epsilon}*${KcaltoJoule}
+variable        epsJmole equal 0.23389422859*${KcaltoJoule}
+variable        epsJmole equal 0.23389422859*4.1868e3
+variable        massKgmole equal ${mass}/1000.0
+variable        massKgmole equal 39.95/1000.0
+variable        sigmaM equal ${sigma}/1.0e10
+variable        sigmaM equal 3.504/1.0e10
+variable        sigmaMsq equal ${sigmaM}*${sigmaM}
+variable        sigmaMsq equal 3.504e-10*${sigmaM}
+variable        sigmaMsq equal 3.504e-10*3.504e-10
+variable        tscale equal 1.0e15/sqrt(${epsJmole}/${massKgmole}/${sigmaMsq})
+variable        tscale equal 1.0e15/sqrt(979.268356260612/${massKgmole}/${sigmaMsq})
+variable        tscale equal 1.0e15/sqrt(979.268356260612/0.03995/${sigmaMsq})
+variable        tscale equal 1.0e15/sqrt(979.268356260612/0.03995/1.2278016e-19)
+variable        sigmaM3 equal ${sigmaM}*${sigmaM}*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*${sigmaM}*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*3.504e-10*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*3.504e-10*3.504e-10
+variable        pscale equal ${NtMtoAtm}/(${sigmaM3}/(${epsJmole}/${avogadro}))
+variable        pscale equal 9.86679822397632e-06/(${sigmaM3}/(${epsJmole}/${avogadro}))
+variable        pscale equal 9.86679822397632e-06/(4.3022168064e-29/(${epsJmole}/${avogadro}))
+variable        pscale equal 9.86679822397632e-06/(4.3022168064e-29/(979.268356260612/${avogadro}))
+variable        pscale equal 9.86679822397632e-06/(4.3022168064e-29/(979.268356260612/6.02214129e23))
+
+# variables
+# alat = lattice constant in Angs (at reduced density rhostar)
+# temp = reduced temperature for output
+# epair,emol,etotal = reduced epair,emol,etotal energies for output
+# press = reduced pressure for output
+
+variable        alat equal (4.0*${sigma}*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*3.504/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*3.504/0.8842)^(1.0/3.0)
+variable        temp equal temp/${tmpscale}
+variable        temp equal temp/117.7
+variable        epair equal epair/${epsilon}
+variable        epair equal epair/0.23389422859
+variable        emol equal emol/${epsilon}
+variable        emol equal emol/0.23389422859
+variable        etotal equal etotal/${epsilon}
+variable        etotal equal etotal/0.23389422859
+variable        press equal press/${pscale}
+variable        press equal press/372.936366301003
+
+# same script as in.ar.lj
+
+units		real
+atom_style	atomic
+
+lattice		fcc ${alat}
+lattice		fcc 5.79518437579763
+Lattice spacing in x,y,z = 5.79518 5.79518 5.79518
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (28.9759 28.9759 28.9759)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  create_atoms CPU = 0.000550985 secs
+mass		1 ${mass}
+mass		1 39.95
+
+velocity	all create $(v_tinitial*v_epskb) 12345
+velocity	all create 117.70000000000000284 12345
+
+pair_style	lj/cut $(v_cutoff*v_sigma)
+pair_style	lj/cut 8.7599999999999997868
+pair_coeff	1 1 ${epsilon} ${sigma}
+pair_coeff	1 1 0.23389422859 ${sigma}
+pair_coeff	1 1 0.23389422859 3.504
+
+neighbor	$(v_skin*v_sigma) bin
+neighbor	1.0511999999999999122 bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+timestep	$(v_dt*v_tscale)
+timestep	11.190297512378050371
+
+# columns 2,3,4 = temp,pe,press in real units
+# columns 5-9 = temp,energy.press in reduced units, compare to in.ar.lj
+# need to include real unit output to enable use of reduced variables
+
+thermo_style    custom step temp pe press v_temp v_epair v_emol v_etotal v_press
+thermo_modify	norm yes
+thermo		${nthermo}
+thermo		10
+
+run		${nsteps}
+run		100
+Neighbor list info ...
+  update every 20 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9.8112
+  ghost atom cutoff = 9.8112
+  binsize = 4.9056, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.644 | 2.644 | 2.644 Mbytes
+Step Temp PotEng Press v_temp v_epair v_emol v_etotal v_press 
+       0        117.7   -1.6612661   -1909.5509            1   -7.1026383            0   -5.6056383   -5.1203128 
+      10    87.369977   -1.5728967   -1169.6414   0.74231077   -6.7248204            0   -5.6135812   -3.1363029 
+      20    42.567295   -1.4427006   -150.87379   0.36165926   -6.1681752            0   -5.6267713  -0.40455638 
+      30    55.130978    -1.480902   -387.17817   0.46840253   -6.3315028            0   -5.6303042   -1.0381883 
+      40    55.054202   -1.4807485   -401.72653   0.46775023   -6.3308469            0   -5.6306248   -1.0771986 
+      50    56.873955   -1.4860029    -428.9126   0.48321117   -6.3533113            0   -5.6299442   -1.1500959 
+      60     58.33701    -1.490161   -458.23636   0.49564154   -6.3710892            0   -5.6291138   -1.2287253 
+      70     61.29671   -1.4991528   -539.72484   0.52078768   -6.4095331            0    -5.629914   -1.4472304 
+      80    63.214984    -1.504992   -594.34987   0.53708567   -6.4344983            0    -5.630481   -1.5937032 
+      90    61.936907   -1.5013008   -569.13985    0.5262269   -6.4187169            0   -5.6309552   -1.5261045 
+     100     62.20662   -1.5023046   -585.49121   0.52851844   -6.4230083            0   -5.6318162   -1.5699494 
+Loop time of 0.047307 on 1 procs for 100 steps with 500 atoms
+
+Performance: 2043.760 ns/day, 0.012 hours/ns, 2113.851 timesteps/s
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.038646   | 0.038646   | 0.038646   |   0.0 | 81.69
+Neigh   | 0.0056832  | 0.0056832  | 0.0056832  |   0.0 | 12.01
+Comm    | 0.0015347  | 0.0015347  | 0.0015347  |   0.0 |  3.24
+Output  | 0.0003581  | 0.0003581  | 0.0003581  |   0.0 |  0.76
+Modify  | 0.00075364 | 0.00075364 | 0.00075364 |   0.0 |  1.59
+Other   |            | 0.0003314  |            |       |  0.70
+
+Nlocal:    500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1946 ave 1946 max 1946 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    19572 ave 19572 max 19572 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 19572
+Ave neighs/atom = 39.144
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/UNITS/log.ar.real.8Oct19.g++.4 b/examples/UNITS/log.ar.real.8Oct19.g++.4
new file mode 100644
index 0000000000..d5c01eb22d
--- /dev/null
+++ b/examples/UNITS/log.ar.real.8Oct19.g++.4
@@ -0,0 +1,197 @@
+LAMMPS (19 Sep 2019)
+# Ar in real units
+
+# simulation params in reduced units
+# settable from command line
+# epsilon, sigma, mass set below
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+variable        rhostar index 0.8842
+variable        dt index 0.005
+variable        cutoff index 2.5
+variable        skin index 0.3
+variable        tinitial index 1.0
+variable        nthermo index 10
+variable        nsteps index 100
+
+# physical constants from update.cpp
+
+variable        kb index 0.0019872067         # kB in Kcal/mole/K
+variable        avogadro index 6.02214129e23  # Avogadro's number
+
+# Ar properties in real units
+
+variable        epskb index 117.7             # LJ epsilon/kB in degrees K
+variable        sigma index 3.504             # LJ sigma in Angstroms
+variable        epsilon equal ${epskb}*${kb}  # LJ epsilon in Kcal/mole
+variable        epsilon equal 117.7*${kb}  
+variable        epsilon equal 117.7*0.0019872067  
+variable        mass index 39.95              # mass in g/mole
+
+# scale factors
+
+# sigma = scale factor on distance, converts reduced distance to Angs
+# epsilon = scale factor on energy, converts reduced energy to Kcal/mole
+# tmpscale = scale factor on temperature, converts reduced temp to degrees K
+# tscale = scale factor on time, converts reduced time to fs
+#   formula is t = t* / sqrt(epsilon/mass/sigma^2), but need t in fs
+#   use epsilon (Joule/mole), mass (kg/mole), sigma (meter) to get t in seconds
+# pscale = scale factor on pressure, converts reduced pressure to atmospheres
+#   formula is P = P* / (sigma^3/epsilon), but need P in atmospheres
+#   use sigma (meter), epsilon (Joule) to get P in nt/meter^2, convert to atms
+
+variable        KcaltoJoule index 4.1868e3    # convert Kcals to Joules
+variable        NtMtoAtm equal 1.0/1.0135e5   # convert Nt/meter^2 to Atmospheres
+
+variable        tmpscale equal ${epskb}
+variable        tmpscale equal 117.7
+variable        epsJmole equal ${epsilon}*${KcaltoJoule}
+variable        epsJmole equal 0.23389422859*${KcaltoJoule}
+variable        epsJmole equal 0.23389422859*4.1868e3
+variable        massKgmole equal ${mass}/1000.0
+variable        massKgmole equal 39.95/1000.0
+variable        sigmaM equal ${sigma}/1.0e10
+variable        sigmaM equal 3.504/1.0e10
+variable        sigmaMsq equal ${sigmaM}*${sigmaM}
+variable        sigmaMsq equal 3.504e-10*${sigmaM}
+variable        sigmaMsq equal 3.504e-10*3.504e-10
+variable        tscale equal 1.0e15/sqrt(${epsJmole}/${massKgmole}/${sigmaMsq})
+variable        tscale equal 1.0e15/sqrt(979.268356260612/${massKgmole}/${sigmaMsq})
+variable        tscale equal 1.0e15/sqrt(979.268356260612/0.03995/${sigmaMsq})
+variable        tscale equal 1.0e15/sqrt(979.268356260612/0.03995/1.2278016e-19)
+variable        sigmaM3 equal ${sigmaM}*${sigmaM}*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*${sigmaM}*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*3.504e-10*${sigmaM}
+variable        sigmaM3 equal 3.504e-10*3.504e-10*3.504e-10
+variable        pscale equal ${NtMtoAtm}/(${sigmaM3}/(${epsJmole}/${avogadro}))
+variable        pscale equal 9.86679822397632e-06/(${sigmaM3}/(${epsJmole}/${avogadro}))
+variable        pscale equal 9.86679822397632e-06/(4.3022168064e-29/(${epsJmole}/${avogadro}))
+variable        pscale equal 9.86679822397632e-06/(4.3022168064e-29/(979.268356260612/${avogadro}))
+variable        pscale equal 9.86679822397632e-06/(4.3022168064e-29/(979.268356260612/6.02214129e23))
+
+# variables
+# alat = lattice constant in Angs (at reduced density rhostar)
+# temp = reduced temperature for output
+# epair,emol,etotal = reduced epair,emol,etotal energies for output
+# press = reduced pressure for output
+
+variable        alat equal (4.0*${sigma}*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*${sigma}*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*${sigma}/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*3.504/${rhostar})^(1.0/3.0)
+variable        alat equal (4.0*3.504*3.504*3.504/0.8842)^(1.0/3.0)
+variable        temp equal temp/${tmpscale}
+variable        temp equal temp/117.7
+variable        epair equal epair/${epsilon}
+variable        epair equal epair/0.23389422859
+variable        emol equal emol/${epsilon}
+variable        emol equal emol/0.23389422859
+variable        etotal equal etotal/${epsilon}
+variable        etotal equal etotal/0.23389422859
+variable        press equal press/${pscale}
+variable        press equal press/372.936366301003
+
+# same script as in.ar.lj
+
+units		real
+atom_style	atomic
+
+lattice		fcc ${alat}
+lattice		fcc 5.79518437579763
+Lattice spacing in x,y,z = 5.79518 5.79518 5.79518
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (28.9759 28.9759 28.9759)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  create_atoms CPU = 0.000664949 secs
+mass		1 ${mass}
+mass		1 39.95
+
+velocity	all create $(v_tinitial*v_epskb) 12345
+velocity	all create 117.70000000000000284 12345
+
+pair_style	lj/cut $(v_cutoff*v_sigma)
+pair_style	lj/cut 8.7599999999999997868
+pair_coeff	1 1 ${epsilon} ${sigma}
+pair_coeff	1 1 0.23389422859 ${sigma}
+pair_coeff	1 1 0.23389422859 3.504
+
+neighbor	$(v_skin*v_sigma) bin
+neighbor	1.0511999999999999122 bin
+neigh_modify	delay 0 every 20 check no
+
+fix		1 all nve
+
+timestep	$(v_dt*v_tscale)
+timestep	11.190297512378050371
+
+# columns 2,3,4 = temp,pe,press in real units
+# columns 5-9 = temp,energy.press in reduced units, compare to in.ar.lj
+# need to include real unit output to enable use of reduced variables
+
+thermo_style    custom step temp pe press v_temp v_epair v_emol v_etotal v_press
+thermo_modify	norm yes
+thermo		${nthermo}
+thermo		10
+
+run		${nsteps}
+run		100
+Neighbor list info ...
+  update every 20 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9.8112
+  ghost atom cutoff = 9.8112
+  binsize = 4.9056, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.609 | 2.609 | 2.609 Mbytes
+Step Temp PotEng Press v_temp v_epair v_emol v_etotal v_press 
+       0        117.7   -1.6612661   -1909.5509            1   -7.1026383            0   -5.6056383   -5.1203128 
+      10    86.674156   -1.5707707   -1152.1077   0.73639895    -6.715731            0   -5.6133417   -3.0892877 
+      20    42.104452   -1.4412091   -141.16344   0.35772687   -6.1617986            0   -5.6262815  -0.37851883 
+      30    55.478223   -1.4819221   -410.58592   0.47135278   -6.3358644            0   -5.6302493   -1.1009544 
+      40     54.54231   -1.4793231   -409.58446    0.4634011   -6.3247524            0    -5.631041    -1.098269 
+      50    57.354168   -1.4876242   -457.34719   0.48729115   -6.3602431            0   -5.6307682   -1.2263411 
+      60    59.835295   -1.4949249   -512.38519   0.50837124    -6.391457            0   -5.6304252   -1.3739212 
+      70    60.005554   -1.4954174     -525.858   0.50981779   -6.3935625            0   -5.6303653   -1.4100475 
+      80    63.469566    -1.505493   -614.29111   0.53924865   -6.4366403            0   -5.6293851   -1.6471741 
+      90    65.064012   -1.5100983   -656.32951   0.55279535   -6.4563301            0   -5.6287955   -1.7598968 
+     100     64.63774   -1.5088033   -644.51211   0.54917366   -6.4507932            0   -5.6286803   -1.7282093 
+Loop time of 0.0285767 on 4 procs for 100 steps with 500 atoms
+
+Performance: 3383.318 ns/day, 0.007 hours/ns, 3499.350 timesteps/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    | 0.012398   | 0.014826   | 0.016774   |   1.6 | 51.88
+Neigh   | 0.001797   | 0.0021547  | 0.0025899  |   0.6 |  7.54
+Comm    | 0.0079622  | 0.010444   | 0.013427   |   2.3 | 36.55
+Output  | 0.00042987 | 0.00047708 | 0.00059676 |   0.0 |  1.67
+Modify  | 0.00028896 | 0.00038844 | 0.00049448 |   0.0 |  1.36
+Other   |            | 0.0002864  |            |       |  1.00
+
+Nlocal:    125 ave 133 max 117 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:    1099 ave 1107 max 1091 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:    4908.75 ave 5493 max 4644 min
+Histogram: 1 2 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 19635
+Ave neighs/atom = 39.27
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:00

From f2840176b32147e5c9649457c461f99470cf5bd2 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 8 Oct 2019 18:14:32 -0600
Subject: [PATCH 208/237] clarified the README

---
 examples/UNITS/README | 23 ++++++++++++++---------
 1 file changed, 14 insertions(+), 9 deletions(-)

diff --git a/examples/UNITS/README b/examples/UNITS/README
index 0bc2607cc6..3980b38688 100644
--- a/examples/UNITS/README
+++ b/examples/UNITS/README
@@ -33,15 +33,20 @@ unscaled back to LJ units.  So that you can see the outputs are the
 same if you examine the log files.  Comments about this comparison
 are at the bottom of the real and metal scripts.
 
-If you understand LJ reduced units (see Allen & Tildesley's Computer
-Simulation of Liquids, Appendix B for a nice discussion), and you
-study these scripts, you should be able to convert an input script in
-one set of units to an identical input script in an alternate set of
-units.  Where "identical" means it runs the same simulation in a
-statistical sense.  For example you could easily define conversion
-factors from real to metal units or vice versa, and use them to scale
-inputs and outputs in one script to produce a script in alternate
-units.
+These 3 scripts are provided, because converting from lj reduced units
+to physical units (e.g. real or metal) or vice versa is the trickiest
+case.  Converting input scripts between 2 sets of physical units
+(e.g. reak <--> metal) is much easier.  But you can use the same ideas
+as in these scripts; just define a set of scale/unscale factors.
+
+See Allen & Tildesley's Computer Simulation of Liquids, Appendix B for
+a nice discussion of reduced units.  It will explain the conversion
+formulas used in the real and metal scripts.
+
+Hopefully, if you study these scripts, you should be able to convert
+an input script of your own, written in one set of units, to an
+identical input script in an alternate set of units.  Where
+"identical" means it runs the same simulation in a statistical sense.
 
 You can find the full set of scale factors LAMMPS uses internally for
 different unit systems it supports, at the top of the src/udpate.cpp

From 4804acbb9b5a58a398f2d193052e6465c9a03b98 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Wed, 9 Oct 2019 21:17:39 -0600
Subject: [PATCH 209/237] angle constraint bugfix

---
 src/USER-MISC/fix_bond_react.cpp | 10 ++++------
 1 file changed, 4 insertions(+), 6 deletions(-)

diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 5bf6ed68b9..c34a7494d9 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -2814,14 +2814,12 @@ void FixBondReact::read(int myrxn)
     }
     else if (strstr(line,"customIDs")) sscanf(line,"%d",&ncustom);
     else if (strstr(line,"deleteIDs")) sscanf(line,"%d",&ndelete);
-    else if (strstr(line,"constraints")) sscanf(line,"%d",&nconstr);
-    else break;
+    else if (strstr(line,"constraints")) {
+      sscanf(line,"%d",&nconstr);
+      memory->grow(constraints,nconstraints+nconstr,MAXCONARGS,"bond/react:constraints");
+    } else break;
   }
 
-  memory->grow(constraints,nconstraints+nconstr,MAXCONARGS,"bond/react:constraints");
-
-  //count = NULL;
-
   // grab keyword and skip next line
 
   parse_keyword(0,line,keyword);

From a1c49159a47613b198365b0771a6bb6c9a3c96f1 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 10 Oct 2019 18:32:16 -0600
Subject: [PATCH 210/237] Added invisible helper function to check values of
 Clebsch-Gordan coefficients

---
 src/SNAP/sna.cpp | 33 +++++++++++++++++++++++++++++++++
 src/SNAP/sna.h   |  1 +
 2 files changed, 34 insertions(+)

diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index 01d2d12b8f..27e0e96df2 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -283,6 +283,7 @@ void SNA::build_indexlist()
 void SNA::init()
 {
   init_clebsch_gordan();
+  // print_clebsch_gordan();
   init_rootpqarray();
 }
 
@@ -1515,6 +1516,38 @@ void SNA::init_clebsch_gordan()
       }
 }
 
+/* ----------------------------------------------------------------------
+   print out values of Clebsch-Gordan coefficients
+   format and notation follows VMK Table 8.11
+------------------------------------------------------------------------- */
+
+void SNA::print_clebsch_gordan()
+{
+  int aa2, bb2, cc2;
+  for (int j = 0; j <= twojmax; j += 1) {
+    printf("c = %g\n",j/2.0);
+    printf("a alpha b beta C_{a alpha b beta}^{c alpha+beta}\n");
+    for (int j1 = 0; j1 <= twojmax; j1++)
+      for (int j2 = 0; j2 <= j1; j2++)
+        if (j1-j2 <= j && j1+j2 >= j && (j1+j2+j)%2 == 0) {
+          int idxcg_count = idxcg_block[j1][j2][j]; 
+          for (int m1 = 0; m1 <= j1; m1++) {
+            aa2 = 2*m1-j1;
+            for (int m2 = 0; m2 <= j2; m2++) {
+              bb2 = 2*m2-j2;
+              double cgtmp = cglist[idxcg_count];
+              cc2 = aa2+bb2;
+              if (cc2 >= -j && cc2 <= j)
+                if (j1 != j2 || (aa2 > bb2 && aa2 >= -bb2) || (aa2 == bb2 && aa2 >= 0))
+                  printf("%4g %4g %4g %4g %10.6g\n",
+                         j1/2.0,aa2/2.0,j2/2.0,bb2/2.0,cgtmp);
+              idxcg_count++;
+            }
+          }
+        }
+  }
+}
+
 /* ----------------------------------------------------------------------
    pre-compute table of sqrt[p/m2], p, q = 1,twojmax
    the p = 0, q = 0 entries are allocated and skipped for convenience.
diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h
index e6bf4e3f9e..5ea65fd84b 100644
--- a/src/SNAP/sna.h
+++ b/src/SNAP/sna.h
@@ -103,6 +103,7 @@ private:
   void create_twojmax_arrays();
   void destroy_twojmax_arrays();
   void init_clebsch_gordan();
+  void print_clebsch_gordan();
   void init_rootpqarray();
   void zero_uarraytot();
   void addself_uarraytot(double);

From 7bf2b997851e39c9258b7444f3b879f21757c8f2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 11 Oct 2019 16:18:02 +0200
Subject: [PATCH 211/237] print warnings if force styles and topology data are
 inconsistent

print a warning if there are bonds/angles/dihedrals/impropers in the
bond topology, but no corresponding style defined.
print an additional warning when special bonds scaling factors
for this kind of interaction is not 1.0 and thus the neighbor list
for pair styles may be affected, too.
---
 src/force.cpp | 22 ++++++++++++++++++++++
 1 file changed, 22 insertions(+)

diff --git a/src/force.cpp b/src/force.cpp
index 1a826b2843..dc55d04d23 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -196,6 +196,28 @@ void Force::init()
   if (angle) angle->init();
   if (dihedral) dihedral->init();
   if (improper) improper->init();
+
+  // print warnings if topology and force field are inconsistent
+
+  if (comm->me == 0) {
+    if (!bond && (atom->nbonds > 0)) {
+      error->warning(FLERR,"Bonds are defined but no bond style is set");
+      if ((special_lj[1] != 1.0) || (special_coul[1] != 1.0))
+	error->warning(FLERR,"1-2 special neighbor interactions != 1.0");
+    }
+    if (!angle && (atom->nangles > 0)) {
+      error->warning(FLERR,"Angles are defined but no angle style is set");
+      if ((special_lj[2] != 1.0) || (special_coul[2] != 1.0))
+	error->warning(FLERR,"1-3 special neighbor interactions != 1.0");
+    }
+    if (!dihedral && (atom->ndihedrals > 0)) {
+      error->warning(FLERR,"Dihedrals are defined but no dihedral style is set");
+      if ((special_lj[3] != 1.0) || (special_coul[3] != 1.0))
+	error->warning(FLERR,"1-4 special neighbor interactions != 1.0");
+    }
+    if (!improper && (atom->nimpropers > 0))
+      error->warning(FLERR,"Impropers are defined but no improper style is set");
+  }
 }
 
 /* ---------------------------------------------------------------------- */

From da56c7fc664859bfb46d2a6fc708f37e8b62cc48 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 11 Oct 2019 16:47:35 +0200
Subject: [PATCH 212/237] document freshly added warnings in header and manual

---
 doc/src/Errors_warnings.txt | 44 +++++++++++++++++++++++++++++++++++++
 doc/src/min_spin.txt        |  4 ++--
 src/force.h                 | 44 +++++++++++++++++++++++++++++++++++++
 3 files changed, 90 insertions(+), 2 deletions(-)

diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt
index fbd857f162..8d77f84af3 100644
--- a/doc/src/Errors_warnings.txt
+++ b/doc/src/Errors_warnings.txt
@@ -31,6 +31,30 @@ Doc page with "ERROR messages"_Errors_messages.html
 
 :dlb
 
+{1-2 special neighbor interactions != 1.0} :dt
+
+The topology contains bonds, but there is no bond style defined
+and a 1-2 special neighbor scaling factor was not 1.0. This
+means that pair style interactions may have scaled or missing
+pairs in the neighbor list in expectation of interactions for
+those pairs being computed from the bond style. :dd
+
+{1-3 special neighbor interactions != 1.0} :dt
+
+The topology contains angles, but there is no angle style defined
+and a 1-3 special neighbor scaling factor was not 1.0. This
+means that pair style interactions may have scaled or missing
+pairs in the neighbor list in expectation of interactions for
+those pairs being computed from the angle style. :dd
+
+{1-4 special neighbor interactions != 1.0} :dt
+
+The topology contains dihedrals, but there is no dihedral style defined
+and a 1-4 special neighbor scaling factor was not 1.0. This
+means that pair style interactions may have scaled or missing
+pairs in the neighbor list in expectation of interactions for
+those pairs being computed from the dihedral style. :dd
+
 {Adjusting Coulombic cutoff for MSM, new cutoff = %g} :dt
 
 The adjust/cutoff command is turned on and the Coulombic cutoff has been
@@ -47,6 +71,11 @@ too far away. :dd
 
 Self-explanatory. :dd
 
+{Angles are defined but no angle style is set} :dt
+
+The topology contains angles, but there are no angle forces computed
+since there was no angle_style command. :dd
+
 {Atom style in data file differs from currently defined atom style} :dt
 
 Self-explanatory. :dd
@@ -73,6 +102,11 @@ short or the bond has blown apart and an atom is too far away. :dd
 
 Self-explanatory. :dd
 
+{Bonds are defined but no bond style is set} :dt
+
+The topology contains bonds, but there are no bond forces computed
+since there was no bond_style command. :dd
+
 {Bond/angle/dihedral extent > half of periodic box length} :dt
 
 This is a restriction because LAMMPS can be confused about which image
@@ -186,6 +220,11 @@ to check your simulation geometry. :dd
 
 Self-explanatory. :dd
 
+{Dihedrals are defined but no dihedral style is set} :dt
+
+The topology contains dihedrals, but there are no dihedral forces computed
+since there was no dihedral_style command. :dd
+
 {Dump dcd/xtc timestamp may be wrong with fix dt/reset} :dt
 
 If the fix changes the timestep, the dump dcd file will not
@@ -352,6 +391,11 @@ to check your simulation geometry. :dd
 
 Self-explanatory. :dd
 
+{Impropers are defined but no improper style is set} :dt
+
+The topology contains impropers, but there are no improper forces computed
+since there was no improper_style command. :dd
+
 {Inconsistent image flags} :dt
 
 The image flags for a pair on bonded atoms appear to be inconsistent.
diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt
index f5bdf428bb..89766891c8 100644
--- a/doc/src/min_spin.txt
+++ b/doc/src/min_spin.txt
@@ -17,8 +17,8 @@ min_style spin/lbfgs :pre
 
 [Examples:]
 
-min_style 	spin/lbfgs 
-min_modify      line spin_cubic discrete_factor 10.0 :pre
+min_style  spin/lbfgs
+min_modify line spin_cubic discrete_factor 10.0 :pre
 
 [Description:]
 
diff --git a/src/force.h b/src/force.h
index 26a3ecdfb8..2185a2e64d 100644
--- a/src/force.h
+++ b/src/force.h
@@ -226,4 +226,48 @@ A command with an argument that specifies an integer or range of
 integers is using a value that is less than 1 or greater than the
 maximum allowed limit.
 
+W: Bonds are defined but no bond style is set
+
+The topology contains bonds, but there are no bond forces computed
+since there was no bond_style command.
+
+W: Angles are defined but no angle style is set
+
+The topology contains angles, but there are no angle forces computed
+since there was no angle_style command.
+
+W: Dihedrals are defined but no dihedral style is set
+
+The topology contains dihedrals, but there are no dihedral forces computed
+since there was no dihedral_style command.
+
+W: Impropers are defined but no improper style is set
+
+The topology contains impropers, but there are no improper forces computed
+since there was no improper_style command.
+
+W: 1-2 special neighbor interactions != 1.0
+
+The topology contains bonds, but there is no bond style defined
+and a 1-2 special neighbor scaling factor was not 1.0. This
+means that pair style interactions may have scaled or missing
+pairs in the neighbor list in expectation of interactions for
+those pairs being computed from the bond style.
+
+W: 1-3 special neighbor interactions != 1.0
+
+The topology contains angles, but there is no angle style defined
+and a 1-3 special neighbor scaling factor was not 1.0. This
+means that pair style interactions may have scaled or missing
+pairs in the neighbor list in expectation of interactions for
+those pairs being computed from the angle style.
+
+W: 1-4 special neighbor interactions != 1.0
+
+The topology contains dihedrals, but there is no dihedral style defined
+and a 1-4 special neighbor scaling factor was not 1.0. This
+means that pair style interactions may have scaled or missing
+pairs in the neighbor list in expectation of interactions for
+those pairs being computed from the dihedral style.
+
 */

From 29574eaa45619be3416f3b4c3bba8c39b1579b10 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 11 Oct 2019 17:19:47 +0200
Subject: [PATCH 213/237] added "likewise" as suggested by @sjplimp

---
 doc/src/Errors_warnings.txt | 48 ++++++++++++++++++-------------------
 src/force.cpp               |  6 ++---
 src/force.h                 |  6 ++---
 3 files changed, 30 insertions(+), 30 deletions(-)

diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt
index 8d77f84af3..749731fc4f 100644
--- a/doc/src/Errors_warnings.txt
+++ b/doc/src/Errors_warnings.txt
@@ -31,30 +31,6 @@ Doc page with "ERROR messages"_Errors_messages.html
 
 :dlb
 
-{1-2 special neighbor interactions != 1.0} :dt
-
-The topology contains bonds, but there is no bond style defined
-and a 1-2 special neighbor scaling factor was not 1.0. This
-means that pair style interactions may have scaled or missing
-pairs in the neighbor list in expectation of interactions for
-those pairs being computed from the bond style. :dd
-
-{1-3 special neighbor interactions != 1.0} :dt
-
-The topology contains angles, but there is no angle style defined
-and a 1-3 special neighbor scaling factor was not 1.0. This
-means that pair style interactions may have scaled or missing
-pairs in the neighbor list in expectation of interactions for
-those pairs being computed from the angle style. :dd
-
-{1-4 special neighbor interactions != 1.0} :dt
-
-The topology contains dihedrals, but there is no dihedral style defined
-and a 1-4 special neighbor scaling factor was not 1.0. This
-means that pair style interactions may have scaled or missing
-pairs in the neighbor list in expectation of interactions for
-those pairs being computed from the dihedral style. :dd
-
 {Adjusting Coulombic cutoff for MSM, new cutoff = %g} :dt
 
 The adjust/cutoff command is turned on and the Coulombic cutoff has been
@@ -451,6 +427,30 @@ This library function cannot be used if atom IDs are not defined or
 are not consecutively numbered, or if no atom map is defined.  See the
 atom_modify command for details about atom maps. :dd
 
+{Likewise 1-2 special neighbor interactions != 1.0} :dt
+
+The topology contains bonds, but there is no bond style defined
+and a 1-2 special neighbor scaling factor was not 1.0. This
+means that pair style interactions may have scaled or missing
+pairs in the neighbor list in expectation of interactions for
+those pairs being computed from the bond style. :dd
+
+{Likewise 1-3 special neighbor interactions != 1.0} :dt
+
+The topology contains angles, but there is no angle style defined
+and a 1-3 special neighbor scaling factor was not 1.0. This
+means that pair style interactions may have scaled or missing
+pairs in the neighbor list in expectation of interactions for
+those pairs being computed from the angle style. :dd
+
+{Likewise 1-4 special neighbor interactions != 1.0} :dt
+
+The topology contains dihedrals, but there is no dihedral style defined
+and a 1-4 special neighbor scaling factor was not 1.0. This
+means that pair style interactions may have scaled or missing
+pairs in the neighbor list in expectation of interactions for
+those pairs being computed from the dihedral style. :dd
+
 {Lost atoms via change_box: original %ld current %ld} :dt
 
 The command options you have used caused atoms to be lost. :dd
diff --git a/src/force.cpp b/src/force.cpp
index dc55d04d23..1cc6b3e01b 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -203,17 +203,17 @@ void Force::init()
     if (!bond && (atom->nbonds > 0)) {
       error->warning(FLERR,"Bonds are defined but no bond style is set");
       if ((special_lj[1] != 1.0) || (special_coul[1] != 1.0))
-	error->warning(FLERR,"1-2 special neighbor interactions != 1.0");
+	error->warning(FLERR,"Likewise 1-2 special neighbor interactions != 1.0");
     }
     if (!angle && (atom->nangles > 0)) {
       error->warning(FLERR,"Angles are defined but no angle style is set");
       if ((special_lj[2] != 1.0) || (special_coul[2] != 1.0))
-	error->warning(FLERR,"1-3 special neighbor interactions != 1.0");
+	error->warning(FLERR,"Likewise 1-3 special neighbor interactions != 1.0");
     }
     if (!dihedral && (atom->ndihedrals > 0)) {
       error->warning(FLERR,"Dihedrals are defined but no dihedral style is set");
       if ((special_lj[3] != 1.0) || (special_coul[3] != 1.0))
-	error->warning(FLERR,"1-4 special neighbor interactions != 1.0");
+	error->warning(FLERR,"Likewise 1-4 special neighbor interactions != 1.0");
     }
     if (!improper && (atom->nimpropers > 0))
       error->warning(FLERR,"Impropers are defined but no improper style is set");
diff --git a/src/force.h b/src/force.h
index 2185a2e64d..2dcbdbdd75 100644
--- a/src/force.h
+++ b/src/force.h
@@ -246,7 +246,7 @@ W: Impropers are defined but no improper style is set
 The topology contains impropers, but there are no improper forces computed
 since there was no improper_style command.
 
-W: 1-2 special neighbor interactions != 1.0
+W: Likewise 1-2 special neighbor interactions != 1.0
 
 The topology contains bonds, but there is no bond style defined
 and a 1-2 special neighbor scaling factor was not 1.0. This
@@ -254,7 +254,7 @@ means that pair style interactions may have scaled or missing
 pairs in the neighbor list in expectation of interactions for
 those pairs being computed from the bond style.
 
-W: 1-3 special neighbor interactions != 1.0
+W: Likewise 1-3 special neighbor interactions != 1.0
 
 The topology contains angles, but there is no angle style defined
 and a 1-3 special neighbor scaling factor was not 1.0. This
@@ -262,7 +262,7 @@ means that pair style interactions may have scaled or missing
 pairs in the neighbor list in expectation of interactions for
 those pairs being computed from the angle style.
 
-W: 1-4 special neighbor interactions != 1.0
+W: Likewise 1-4 special neighbor interactions != 1.0
 
 The topology contains dihedrals, but there is no dihedral style defined
 and a 1-4 special neighbor scaling factor was not 1.0. This

From 346b3c53eec3ee01095ccb5e50ac4890060eeab9 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 11 Oct 2019 11:07:02 -0600
Subject: [PATCH 214/237] Added comm->me check

---
 src/SNAP/sna.cpp | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index 27e0e96df2..1ba99c1caf 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -20,6 +20,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "comm.h"
 
 using namespace std;
 using namespace LAMMPS_NS;
@@ -283,7 +284,7 @@ void SNA::build_indexlist()
 void SNA::init()
 {
   init_clebsch_gordan();
-  // print_clebsch_gordan();
+  //   print_clebsch_gordan();
   init_rootpqarray();
 }
 
@@ -1523,6 +1524,8 @@ void SNA::init_clebsch_gordan()
 
 void SNA::print_clebsch_gordan()
 {
+  if (comm->me) return;
+
   int aa2, bb2, cc2;
   for (int j = 0; j <= twojmax; j += 1) {
     printf("c = %g\n",j/2.0);

From 94b80f9ac6ee02b9376fba17fa1e84578963d4e5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2019 17:47:09 -0400
Subject: [PATCH 215/237] correct pppm/tip4p to give correct forces with tip4p
 with triclinic cells

---
 src/KSPACE/pppm_tip4p.cpp | 28 ++++++++++++++++++++--------
 src/USER-OMP/pppm_omp.cpp |  2 +-
 2 files changed, 21 insertions(+), 9 deletions(-)

diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp
index f664a0dca3..6e330112de 100644
--- a/src/KSPACE/pppm_tip4p.cpp
+++ b/src/KSPACE/pppm_tip4p.cpp
@@ -500,11 +500,21 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
     // since local atoms are in lambda coordinates, but ghosts are not.
 
     int *sametag = atom->sametag;
-    double xo[3],xh1[3],xh2[3];
+    double xo[3],xh1[3],xh2[3],xm[0];
+    double *lo = domain->boxlo_lamda;
+    double *hi = domain->boxhi_lamda;
+    double *prd = domain->prd_lamda;
+    const int nlocal = atom->nlocal;
 
-    domain->lamda2x(x[i],xo);
-    domain->lamda2x(x[iH1],xh1);
-    domain->lamda2x(x[iH2],xh2);
+    for (int ii = 0; ii < 3; ++ii) {
+      xo[ii] = x[i][ii];
+      xh1[ii] = x[iH1][ii];
+      xh2[ii] = x[iH2][ii];
+    }
+
+    if (i < nlocal) domain->lamda2x(x[i],xo);
+    if (iH1 < nlocal) domain->lamda2x(x[iH1],xh1);
+    if (iH2 < nlocal) domain->lamda2x(x[iH2],xh2);
 
     double delx = xo[0] - xh1[0];
     double dely = xo[1] - xh1[1];
@@ -513,6 +523,8 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
     double rsq;
     int closest = iH1;
 
+    // no need to run lamda2x() here -> ghost atoms
+
     while (sametag[iH1] >= 0) {
       iH1 = sametag[iH1];
       delx = xo[0] - x[iH1][0];
@@ -561,13 +573,13 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
     double dely2 = xh2[1] - xo[1];
     double delz2 = xh2[2] - xo[2];
 
-    xM[0] = xo[0] + alpha * 0.5 * (delx1 + delx2);
-    xM[1] = xo[1] + alpha * 0.5 * (dely1 + dely2);
-    xM[2] = xo[2] + alpha * 0.5 * (delz1 + delz2);
+    xm[0] = xo[0] + alpha * 0.5 * (delx1 + delx2);
+    xm[1] = xo[1] + alpha * 0.5 * (dely1 + dely2);
+    xm[2] = xo[2] + alpha * 0.5 * (delz1 + delz2);
 
     // ... and convert M to lamda space for PPPM
 
-    domain->x2lamda(xM,xM);
+    domain->x2lamda(xm,xM);
 
   } else {
 
diff --git a/src/USER-OMP/pppm_omp.cpp b/src/USER-OMP/pppm_omp.cpp
index 3ef3de1ab7..c6aaafaa31 100644
--- a/src/USER-OMP/pppm_omp.cpp
+++ b/src/USER-OMP/pppm_omp.cpp
@@ -48,7 +48,7 @@ using namespace MathSpecial;
 
 PPPMOMP::PPPMOMP(LAMMPS *lmp) : PPPM(lmp), ThrOMP(lmp, THR_KSPACE)
 {
-  triclinic_support = 0;
+  triclinic_support = 1;
   suffix_flag |= Suffix::OMP;
 }
 

From be01cfffa33f3c91b882d31a9d649df48817e8ef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Oct 2019 07:53:24 -0400
Subject: [PATCH 216/237] fix typo and port find_M() code to USER-OMP version

---
 src/KSPACE/pppm_tip4p.cpp       |  5 +----
 src/USER-OMP/pppm_tip4p_omp.cpp | 24 ++++++++++++++++--------
 2 files changed, 17 insertions(+), 12 deletions(-)

diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp
index 6e330112de..5a0ced3674 100644
--- a/src/KSPACE/pppm_tip4p.cpp
+++ b/src/KSPACE/pppm_tip4p.cpp
@@ -500,10 +500,7 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
     // since local atoms are in lambda coordinates, but ghosts are not.
 
     int *sametag = atom->sametag;
-    double xo[3],xh1[3],xh2[3],xm[0];
-    double *lo = domain->boxlo_lamda;
-    double *hi = domain->boxhi_lamda;
-    double *prd = domain->prd_lamda;
+    double xo[3],xh1[3],xh2[3],xm[3];
     const int nlocal = atom->nlocal;
 
     for (int ii = 0; ii < 3; ++ii) {
diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp
index d7c12613d9..1a2bcfc0a3 100644
--- a/src/USER-OMP/pppm_tip4p_omp.cpp
+++ b/src/USER-OMP/pppm_tip4p_omp.cpp
@@ -750,11 +750,18 @@ void PPPMTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
     // since local atoms are in lambda coordinates, but ghosts are not.
 
     int *sametag = atom->sametag;
-    double xo[3],xh1[3],xh2[3];
+    double xo[3],xh1[3],xh2[3],xm[3];
+    const int nlocal = atom->nlocal;
 
-    domain->lamda2x(x[i],xo);
-    domain->lamda2x(x[iH1],xh1);
-    domain->lamda2x(x[iH2],xh2);
+    for (int ii = 0; ii < 3; ++ii) {
+      xo[ii] = x[i][ii];
+      xh1[ii] = x[iH1][ii];
+      xh2[ii] = x[iH2][ii];
+    }
+
+    if (i < nlocal) domain->lamda2x(x[i],xo);
+    if (iH1 < nlocal) domain->lamda2x(x[iH1],xh1);
+    if (iH2 < nlocal) domain->lamda2x(x[iH2],xh2);
 
     double delx = xo[0] - xh1[0];
     double dely = xo[1] - xh1[1];
@@ -763,6 +770,7 @@ void PPPMTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
     double rsq;
     int closest = iH1;
 
+    // no need to run lamda2x here -> ghost atoms
     while (sametag[iH1] >= 0) {
       iH1 = sametag[iH1];
       delx = xo[0] - x[iH1][0];
@@ -811,13 +819,13 @@ void PPPMTIP4POMP::find_M_thr(int i, int &iH1, int &iH2, dbl3_t &xM)
     double dely2 = xh2[1] - xo[1];
     double delz2 = xh2[2] - xo[2];
 
-    xM.x = xo[0] + alpha * 0.5 * (delx1 + delx2);
-    xM.y = xo[1] + alpha * 0.5 * (dely1 + dely2);
-    xM.z = xo[2] + alpha * 0.5 * (delz1 + delz2);
+    xm[0] = xo[0] + alpha * 0.5 * (delx1 + delx2);
+    xm[1] = xo[1] + alpha * 0.5 * (dely1 + dely2);
+    xm[2] = xo[2] + alpha * 0.5 * (delz1 + delz2);
 
     // ... and convert M to lamda space for PPPM
 
-    domain->x2lamda((double *)&xM,(double *)&xM);
+    domain->x2lamda(xm,(double *)&xM);
 
   } else {
 

From 25b114eeb479a136a7a50fa207e4b1f9887133a4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 13 Oct 2019 17:12:36 -0400
Subject: [PATCH 217/237] avoid compilation failure without installed packages

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

diff --git a/src/force.cpp b/src/force.cpp
index 1cc6b3e01b..cc121a5f80 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -21,6 +21,7 @@
 #include "style_improper.h"
 #include "style_pair.h"
 #include "style_kspace.h"
+#include "atom.h"
 #include "comm.h"
 #include "pair.h"
 #include "pair_hybrid.h"

From 28c9255f99892f3e4032dad9c11d2dab314b5b7f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 14 Oct 2019 08:02:59 -0400
Subject: [PATCH 218/237] don't include USER-PLUMED in "most" preset

---
 cmake/presets/most.cmake | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake
index 35ad7ba55c..2be17a1826 100644
--- a/cmake/presets/most.cmake
+++ b/cmake/presets/most.cmake
@@ -7,7 +7,7 @@ set(ALL_PACKAGES ASPHERE CLASS2 COLLOID CORESHELL DIPOLE
         PYTHON QEQ REPLICA RIGID SHOCK SRD VORONOI
         USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD
         USER-DRUDE USER-FEP USER-MEAMC USER-MESO
-        USER-MISC USER-MOFFF USER-OMP USER-PLUMED USER-PHONON USER-REAXC
+        USER-MISC USER-MOFFF USER-OMP USER-PHONON USER-REAXC
         USER-SPH USER-SMD USER-UEF USER-YAFF)
 
 foreach(PKG ${ALL_PACKAGES})

From e04a18fc4f2d13f86407d3b50dcfe40cf9cfbda0 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Mon, 14 Oct 2019 14:59:34 -0400
Subject: [PATCH 219/237] Upgrade Lepton library to version 2019-06-02

---
 lib/colvars/README                            |   3 +
 .../include/lepton/CompiledExpression.h       |  11 +-
 .../lepton/include/lepton/CustomFunction.h    |  32 ++++++
 .../lepton/include/lepton/ExpressionProgram.h |  10 +-
 lib/colvars/lepton/include/lepton/Operation.h |  34 +++++-
 lib/colvars/lepton/src/CompiledExpression.cpp | 100 +++++++++++-------
 lib/colvars/lepton/src/ExpressionProgram.cpp  |   7 +-
 lib/colvars/lepton/src/MSVC_erfc.h            |   6 +-
 lib/colvars/lepton/src/Operation.cpp          |  12 ++-
 lib/colvars/lepton/src/ParsedExpression.cpp   |  10 ++
 lib/colvars/lepton/src/Parser.cpp             |   7 +-
 11 files changed, 175 insertions(+), 57 deletions(-)

diff --git a/lib/colvars/README b/lib/colvars/README
index 087528748b..65821d68c7 100644
--- a/lib/colvars/README
+++ b/lib/colvars/README
@@ -50,6 +50,9 @@ settings in Makefile.common should work.
 Note: some Colvars functions use the Lepton mathematical expression parser,
 which is here included (no additional steps required).  For more details, see:
   https://simtk.org/projects/lepton
+Starting from 2019-06-02, Lepton requires C++11.  Please see:
+  https://colvars.github.io/README-c++11.html
+  https://lammps.sandia.gov/doc/Build_settings.html#cxx11
 
 
 ## Documentation
diff --git a/lib/colvars/lepton/include/lepton/CompiledExpression.h b/lib/colvars/lepton/include/lepton/CompiledExpression.h
index 67442e0cf5..c7e393e93b 100644
--- a/lib/colvars/lepton/include/lepton/CompiledExpression.h
+++ b/lib/colvars/lepton/include/lepton/CompiledExpression.h
@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2013-2016 Stanford University and the Authors.      *
+ * Portions copyright (c) 2013-2019 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -52,9 +52,9 @@ class ParsedExpression;
  * A CompiledExpression is a highly optimized representation of an expression for cases when you want to evaluate
  * it many times as quickly as possible.  You should treat it as an opaque object; none of the internal representation
  * is visible.
- * 
+ *
  * A CompiledExpression is created by calling createCompiledExpression() on a ParsedExpression.
- * 
+ *
  * WARNING: CompiledExpression is NOT thread safe.  You should never access a CompiledExpression from two threads at
  * the same time.
  */
@@ -99,10 +99,11 @@ private:
     mutable std::vector<double> workspace;
     mutable std::vector<double> argValues;
     std::map<std::string, double> dummyVariables;
-    void* jitCode;
+    double (*jitCode)();
 #ifdef LEPTON_USE_JIT
     void generateJitCode();
-    void generateSingleArgCall(asmjit::X86Compiler& c, asmjit::X86XmmVar& dest, asmjit::X86XmmVar& arg, double (*function)(double));
+    void generateSingleArgCall(asmjit::X86Compiler& c, asmjit::X86Xmm& dest, asmjit::X86Xmm& arg, double (*function)(double));
+    void generateTwoArgCall(asmjit::X86Compiler& c, asmjit::X86Xmm& dest, asmjit::X86Xmm& arg1, asmjit::X86Xmm& arg2, double (*function)(double, double));
     std::vector<double> constants;
     asmjit::JitRuntime runtime;
 #endif
diff --git a/lib/colvars/lepton/include/lepton/CustomFunction.h b/lib/colvars/lepton/include/lepton/CustomFunction.h
index 5c5586105f..fbb0ddd52a 100644
--- a/lib/colvars/lepton/include/lepton/CustomFunction.h
+++ b/lib/colvars/lepton/include/lepton/CustomFunction.h
@@ -72,6 +72,38 @@ public:
     virtual CustomFunction* clone() const = 0;
 };
 
+/**
+ * This class is an implementation of CustomFunction that does no computation.  It just returns
+ * 0 for the value and derivatives.  This is useful when using the parser to analyze expressions
+ * rather than to evaluate them.  You can just create PlaceholderFunctions to represent any custom
+ * functions that may appear in expressions.
+ */
+
+class LEPTON_EXPORT PlaceholderFunction : public CustomFunction {
+public:
+    /**
+     * Create a Placeholder function.
+     *
+     * @param numArgs    the number of arguments the function expects
+     */
+    PlaceholderFunction(int numArgs) : numArgs(numArgs) {
+    }
+    int getNumArguments() const {
+        return numArgs;
+    }
+    double evaluate(const double* arguments) const {
+        return 0.0;
+    }
+    double evaluateDerivative(const double* arguments, const int* derivOrder) const {
+        return 0.0;
+    }
+    CustomFunction* clone() const {
+        return new PlaceholderFunction(numArgs);
+    };
+private:
+    int numArgs;
+};
+
 } // namespace Lepton
 
 #endif /*LEPTON_CUSTOM_FUNCTION_H_*/
diff --git a/lib/colvars/lepton/include/lepton/ExpressionProgram.h b/lib/colvars/lepton/include/lepton/ExpressionProgram.h
index 94d37f471d..a49a9094d0 100644
--- a/lib/colvars/lepton/include/lepton/ExpressionProgram.h
+++ b/lib/colvars/lepton/include/lepton/ExpressionProgram.h
@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009 Stanford University and the Authors.           *
+ * Portions copyright (c) 2009-2018 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -65,6 +65,14 @@ public:
      * Get an Operation in this program.
      */
     const Operation& getOperation(int index) const;
+    /**
+     * Change an Operation in this program.
+     *
+     * The Operation must have been allocated on the heap with the "new" operator.
+     * The ExpressionProgram assumes ownership of it and will delete it when it
+     * is no longer needed.
+     */
+    void setOperation(int index, Operation* operation);
     /**
      * Get the size of the stack needed to execute this program.  This is the largest number of elements present
      * on the stack at any point during evaluation.
diff --git a/lib/colvars/lepton/include/lepton/Operation.h b/lib/colvars/lepton/include/lepton/Operation.h
index f7a8b78163..1ddde0b8c0 100644
--- a/lib/colvars/lepton/include/lepton/Operation.h
+++ b/lib/colvars/lepton/include/lepton/Operation.h
@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009-2015 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2019 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -63,7 +63,7 @@ public:
      * can be used when processing or analyzing parsed expressions.
      */
     enum Id {CONSTANT, VARIABLE, CUSTOM, ADD, SUBTRACT, MULTIPLY, DIVIDE, POWER, NEGATE, SQRT, EXP, LOG,
-             SIN, COS, SEC, CSC, TAN, COT, ASIN, ACOS, ATAN, SINH, COSH, TANH, ERF, ERFC, STEP, DELTA, SQUARE, CUBE, RECIPROCAL,
+             SIN, COS, SEC, CSC, TAN, COT, ASIN, ACOS, ATAN, ATAN2, SINH, COSH, TANH, ERF, ERFC, STEP, DELTA, SQUARE, CUBE, RECIPROCAL,
              ADD_CONSTANT, MULTIPLY_CONSTANT, POWER_CONSTANT, MIN, MAX, ABS, FLOOR, CEIL, SELECT};
     /**
      * Get the name of this Operation.
@@ -137,6 +137,7 @@ public:
     class Asin;
     class Acos;
     class Atan;
+    class Atan2;
     class Sinh;
     class Cosh;
     class Tanh;
@@ -226,6 +227,11 @@ class LEPTON_EXPORT Operation::Custom : public Operation {
 public:
     Custom(const std::string& name, CustomFunction* function) : name(name), function(function), isDerivative(false), derivOrder(function->getNumArguments(), 0) {
     }
+    Custom(const std::string& name, CustomFunction* function, const std::vector<int>& derivOrder) : name(name), function(function), isDerivative(false), derivOrder(derivOrder) {
+        for (int order : derivOrder)
+            if (order != 0)
+                isDerivative = true;
+    }
     Custom(const Custom& base, int derivIndex) : name(base.name), function(base.function->clone()), isDerivative(true), derivOrder(base.derivOrder) {
         derivOrder[derivIndex]++;
     }
@@ -684,6 +690,28 @@ public:
     ExpressionTreeNode differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const;
 };
 
+class LEPTON_EXPORT Operation::Atan2 : public Operation {
+public:
+    Atan2() {
+    }
+    std::string getName() const {
+        return "atan2";
+    }
+    Id getId() const {
+        return ATAN2;
+    }
+    int getNumArguments() const {
+        return 2;
+    }
+    Operation* clone() const {
+        return new Atan2();
+    }
+    double evaluate(double* args, const std::map<std::string, double>& variables) const {
+        return std::atan2(args[0], args[1]);
+    }
+    ExpressionTreeNode differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const;
+};
+
 class LEPTON_EXPORT Operation::Sinh : public Operation {
 public:
     Sinh() {
@@ -989,7 +1017,7 @@ public:
     double evaluate(double* args, const std::map<std::string, double>& variables) const {
         if (isIntPower) {
             // Integer powers can be computed much more quickly by repeated multiplication.
-            
+
             int exponent = intValue;
             double base = args[0];
             if (exponent < 0) {
diff --git a/lib/colvars/lepton/src/CompiledExpression.cpp b/lib/colvars/lepton/src/CompiledExpression.cpp
index 302f294ee2..1ad348b47d 100644
--- a/lib/colvars/lepton/src/CompiledExpression.cpp
+++ b/lib/colvars/lepton/src/CompiledExpression.cpp
@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2013-2016 Stanford University and the Authors.      *
+ * Portions copyright (c) 2013-2019 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -84,17 +84,17 @@ CompiledExpression& CompiledExpression::operator=(const CompiledExpression& expr
 void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vector<pair<ExpressionTreeNode, int> >& temps) {
     if (findTempIndex(node, temps) != -1)
         return; // We have already processed a node identical to this one.
-    
+
     // Process the child nodes.
-    
+
     vector<int> args;
     for (int i = 0; i < node.getChildren().size(); i++) {
         compileExpression(node.getChildren()[i], temps);
         args.push_back(findTempIndex(node.getChildren()[i], temps));
     }
-    
+
     // Process this node.
-    
+
     if (node.getOperation().getId() == Operation::VARIABLE) {
         variableIndices[node.getOperation().getName()] = (int) workspace.size();
         variableNames.insert(node.getOperation().getName());
@@ -108,7 +108,7 @@ void CompiledExpression::compileExpression(const ExpressionTreeNode& node, vecto
             arguments[stepIndex].push_back(0); // The value won't actually be used.  We just need something there.
         else {
             // If the arguments are sequential, we can just pass a pointer to the first one.
-            
+
             bool sequential = true;
             for (int i = 1; i < args.size(); i++)
                 if (args[i] != args[i-1]+1)
@@ -148,12 +148,12 @@ void CompiledExpression::setVariableLocations(map<string, double*>& variableLoca
     variablePointers = variableLocations;
 #ifdef LEPTON_USE_JIT
     // Rebuild the JIT code.
-    
+
     if (workspace.size() > 0)
         generateJitCode();
 #else
     // Make a list of all variables we will need to copy before evaluating the expression.
-    
+
     variablesToCopy.clear();
     for (map<string, int>::const_iterator iter = variableIndices.begin(); iter != variableIndices.end(); ++iter) {
         map<string, double*>::iterator pointer = variablePointers.find(iter->first);
@@ -165,13 +165,13 @@ void CompiledExpression::setVariableLocations(map<string, double*>& variableLoca
 
 double CompiledExpression::evaluate() const {
 #ifdef LEPTON_USE_JIT
-    return ((double (*)()) jitCode)();
+    return jitCode();
 #else
     for (int i = 0; i < variablesToCopy.size(); i++)
         *variablesToCopy[i].first = *variablesToCopy[i].second;
 
     // Loop over the operations and evaluate each one.
-    
+
     for (int step = 0; step < operation.size(); step++) {
         const vector<int>& args = arguments[step];
         if (args.size() == 1)
@@ -188,34 +188,36 @@ double CompiledExpression::evaluate() const {
 
 #ifdef LEPTON_USE_JIT
 static double evaluateOperation(Operation* op, double* args) {
-    map<string, double>* dummyVariables = NULL;
-    return op->evaluate(args, *dummyVariables);
+    static map<string, double> dummyVariables;
+    return op->evaluate(args, dummyVariables);
 }
 
 void CompiledExpression::generateJitCode() {
-    X86Compiler c(&runtime);
-    c.addFunc(kFuncConvHost, FuncBuilder0<double>());
-    vector<X86XmmVar> workspaceVar(workspace.size());
+    CodeHolder code;
+    code.init(runtime.getCodeInfo());
+    X86Compiler c(&code);
+    c.addFunc(FuncSignature0<double>());
+    vector<X86Xmm> workspaceVar(workspace.size());
     for (int i = 0; i < (int) workspaceVar.size(); i++)
-        workspaceVar[i] = c.newXmmVar(kX86VarTypeXmmSd);
-    X86GpVar argsPointer(c);
+        workspaceVar[i] = c.newXmmSd();
+    X86Gp argsPointer = c.newIntPtr();
     c.mov(argsPointer, imm_ptr(&argValues[0]));
-    
+
     // Load the arguments into variables.
-    
+
     for (set<string>::const_iterator iter = variableNames.begin(); iter != variableNames.end(); ++iter) {
         map<string, int>::iterator index = variableIndices.find(*iter);
-        X86GpVar variablePointer(c);
+        X86Gp variablePointer = c.newIntPtr();
         c.mov(variablePointer, imm_ptr(&getVariableReference(index->first)));
         c.movsd(workspaceVar[index->second], x86::ptr(variablePointer, 0, 0));
     }
 
     // Make a list of all constants that will be needed for evaluation.
-    
+
     vector<int> operationConstantIndex(operation.size(), -1);
     for (int step = 0; step < (int) operation.size(); step++) {
         // Find the constant value (if any) used by this operation.
-        
+
         Operation& op = *operation[step];
         double value;
         if (op.getId() == Operation::CONSTANT)
@@ -232,9 +234,9 @@ void CompiledExpression::generateJitCode() {
             value = 1.0;
         else
             continue;
-        
+
         // See if we already have a variable for this constant.
-        
+
         for (int i = 0; i < (int) constants.size(); i++)
             if (value == constants[i]) {
                 operationConstantIndex[step] = i;
@@ -245,33 +247,33 @@ void CompiledExpression::generateJitCode() {
             constants.push_back(value);
         }
     }
-    
+
     // Load constants into variables.
-    
-    vector<X86XmmVar> constantVar(constants.size());
+
+    vector<X86Xmm> constantVar(constants.size());
     if (constants.size() > 0) {
-        X86GpVar constantsPointer(c);
+        X86Gp constantsPointer = c.newIntPtr();
         c.mov(constantsPointer, imm_ptr(&constants[0]));
         for (int i = 0; i < (int) constants.size(); i++) {
-            constantVar[i] = c.newXmmVar(kX86VarTypeXmmSd);
+            constantVar[i] = c.newXmmSd();
             c.movsd(constantVar[i], x86::ptr(constantsPointer, 8*i, 0));
         }
     }
-    
+
     // Evaluate the operations.
-    
+
     for (int step = 0; step < (int) operation.size(); step++) {
         Operation& op = *operation[step];
         vector<int> args = arguments[step];
         if (args.size() == 1) {
             // One or more sequential arguments.  Fill out the list.
-            
+
             for (int i = 1; i < op.getNumArguments(); i++)
                 args.push_back(args[0]+i);
         }
-        
+
         // Generate instructions to execute this operation.
-        
+
         switch (op.getId()) {
             case Operation::CONSTANT:
                 c.movsd(workspaceVar[target[step]], constantVar[operationConstantIndex[step]]);
@@ -292,6 +294,9 @@ void CompiledExpression::generateJitCode() {
                 c.movsd(workspaceVar[target[step]], workspaceVar[args[0]]);
                 c.divsd(workspaceVar[target[step]], workspaceVar[args[1]]);
                 break;
+            case Operation::POWER:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], pow);
+                break;
             case Operation::NEGATE:
                 c.xorps(workspaceVar[target[step]], workspaceVar[target[step]]);
                 c.subsd(workspaceVar[target[step]], workspaceVar[args[0]]);
@@ -323,6 +328,9 @@ void CompiledExpression::generateJitCode() {
             case Operation::ATAN:
                 generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], atan);
                 break;
+            case Operation::ATAN2:
+                generateTwoArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], workspaceVar[args[1]], atan2);
+                break;
             case Operation::SINH:
                 generateSingleArgCall(c, workspaceVar[target[step]], workspaceVar[args[0]], sinh);
                 break;
@@ -374,12 +382,12 @@ void CompiledExpression::generateJitCode() {
                 break;
             default:
                 // Just invoke evaluateOperation().
-                
+
                 for (int i = 0; i < (int) args.size(); i++)
                     c.movsd(x86::ptr(argsPointer, 8*i, 0), workspaceVar[args[i]]);
-                X86GpVar fn(c, kVarTypeIntPtr);
+                X86Gp fn = c.newIntPtr();
                 c.mov(fn, imm_ptr((void*) evaluateOperation));
-                X86CallNode* call = c.call(fn, kFuncConvHost, FuncBuilder2<double, Operation*, double*>());
+                CCFuncCall* call = c.call(fn, FuncSignature2<double, Operation*, double*>());
                 call->setArg(0, imm_ptr(&op));
                 call->setArg(1, imm_ptr(&argValues[0]));
                 call->setRet(0, workspaceVar[target[step]]);
@@ -387,14 +395,24 @@ void CompiledExpression::generateJitCode() {
     }
     c.ret(workspaceVar[workspace.size()-1]);
     c.endFunc();
-    jitCode = c.make();
+    c.finalize();
+    runtime.add(&jitCode, &code);
 }
 
-void CompiledExpression::generateSingleArgCall(X86Compiler& c, X86XmmVar& dest, X86XmmVar& arg, double (*function)(double)) {
-    X86GpVar fn(c, kVarTypeIntPtr);
+void CompiledExpression::generateSingleArgCall(X86Compiler& c, X86Xmm& dest, X86Xmm& arg, double (*function)(double)) {
+    X86Gp fn = c.newIntPtr();
     c.mov(fn, imm_ptr((void*) function));
-    X86CallNode* call = c.call(fn, kFuncConvHost, FuncBuilder1<double, double>());
+    CCFuncCall* call = c.call(fn, FuncSignature1<double, double>());
     call->setArg(0, arg);
     call->setRet(0, dest);
 }
+
+void CompiledExpression::generateTwoArgCall(X86Compiler& c, X86Xmm& dest, X86Xmm& arg1, X86Xmm& arg2, double (*function)(double, double)) {
+    X86Gp fn = c.newIntPtr();
+    c.mov(fn, imm_ptr((void*) function));
+    CCFuncCall* call = c.call(fn, FuncSignature2<double, double, double>());
+    call->setArg(0, arg1);
+    call->setArg(1, arg2);
+    call->setRet(0, dest);
+}
 #endif
diff --git a/lib/colvars/lepton/src/ExpressionProgram.cpp b/lib/colvars/lepton/src/ExpressionProgram.cpp
index 65d3f0c79a..bbbae8533f 100644
--- a/lib/colvars/lepton/src/ExpressionProgram.cpp
+++ b/lib/colvars/lepton/src/ExpressionProgram.cpp
@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009-2013 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2018 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -84,6 +84,11 @@ const Operation& ExpressionProgram::getOperation(int index) const {
     return *operations[index];
 }
 
+void ExpressionProgram::setOperation(int index, Operation* operation) {
+    delete operations[index];
+    operations[index] = operation;
+}
+
 int ExpressionProgram::getStackSize() const {
     return stackSize;
 }
diff --git a/lib/colvars/lepton/src/MSVC_erfc.h b/lib/colvars/lepton/src/MSVC_erfc.h
index eadb20fdf8..c30a8ce542 100644
--- a/lib/colvars/lepton/src/MSVC_erfc.h
+++ b/lib/colvars/lepton/src/MSVC_erfc.h
@@ -3,15 +3,15 @@
 
 /*
  * Up to version 11 (VC++ 2012), Microsoft does not support the
- * standard C99 erf() and erfc() functions so we have to fake them here. 
+ * standard C99 erf() and erfc() functions so we have to fake them here.
  * These were added in version 12 (VC++ 2013), which sets _MSC_VER=1800
  * (VC11 has _MSC_VER=1700).
  */
 
-#if defined(_MSC_VER) 
+#if defined(_MSC_VER)
 #define M_PI 3.14159265358979323846264338327950288
 
-#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12 
+#if _MSC_VER <= 1700 // 1700 is VC11, 1800 is VC12
 /***************************
 *   erf.cpp
 *   author:  Steve Strand
diff --git a/lib/colvars/lepton/src/Operation.cpp b/lib/colvars/lepton/src/Operation.cpp
index 693dea2ede..78741c4814 100644
--- a/lib/colvars/lepton/src/Operation.cpp
+++ b/lib/colvars/lepton/src/Operation.cpp
@@ -7,7 +7,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009-2015 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2019 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -202,6 +202,16 @@ ExpressionTreeNode Operation::Atan::differentiate(const std::vector<ExpressionTr
                               childDerivs[0]);
 }
 
+ExpressionTreeNode Operation::Atan2::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    return ExpressionTreeNode(new Operation::Divide(),
+                              ExpressionTreeNode(new Operation::Subtract(),
+                                                 ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]),
+                                                 ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1])),
+                              ExpressionTreeNode(new Operation::Add(),
+                                                 ExpressionTreeNode(new Operation::Square(), children[0]),
+                                                 ExpressionTreeNode(new Operation::Square(), children[1])));
+}
+
 ExpressionTreeNode Operation::Sinh::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
     return ExpressionTreeNode(new Operation::Multiply(),
                               ExpressionTreeNode(new Operation::Cosh(),
diff --git a/lib/colvars/lepton/src/ParsedExpression.cpp b/lib/colvars/lepton/src/ParsedExpression.cpp
index 6effd06007..fd3b091d3c 100644
--- a/lib/colvars/lepton/src/ParsedExpression.cpp
+++ b/lib/colvars/lepton/src/ParsedExpression.cpp
@@ -271,6 +271,16 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio
                 return ExpressionTreeNode(new Operation::MultiplyConstant(-dynamic_cast<const Operation::MultiplyConstant*>(&node.getOperation())->getValue()), children[0].getChildren()[0]);
             break;
         }
+        case Operation::SQRT:
+        {
+            if (children[0].getOperation().getId() == Operation::SQUARE) // sqrt(square(x)) = abs(x)
+                return ExpressionTreeNode(new Operation::Abs(), children[0].getChildren()[0]);
+        }
+        case Operation::SQUARE:
+        {
+            if (children[0].getOperation().getId() == Operation::SQRT) // square(sqrt(x)) = x
+                return children[0].getChildren()[0];
+        }
         default:
         {
             // If operation ID is not one of the above,
diff --git a/lib/colvars/lepton/src/Parser.cpp b/lib/colvars/lepton/src/Parser.cpp
index 6b19d7370d..e284add258 100644
--- a/lib/colvars/lepton/src/Parser.cpp
+++ b/lib/colvars/lepton/src/Parser.cpp
@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009-2015 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2019 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -66,7 +66,7 @@ private:
 
 string Parser::trim(const string& expression) {
     // Remove leading and trailing spaces.
-    
+
     int start, end;
     for (start = 0; start < (int) expression.size() && isspace(expression[start]); start++)
         ;
@@ -313,6 +313,7 @@ Operation* Parser::getFunctionOperation(const std::string& name, const map<strin
         opMap["asin"] = Operation::ASIN;
         opMap["acos"] = Operation::ACOS;
         opMap["atan"] = Operation::ATAN;
+        opMap["atan2"] = Operation::ATAN2;
         opMap["sinh"] = Operation::SINH;
         opMap["cosh"] = Operation::COSH;
         opMap["tanh"] = Operation::TANH;
@@ -368,6 +369,8 @@ Operation* Parser::getFunctionOperation(const std::string& name, const map<strin
             return new Operation::Acos();
         case Operation::ATAN:
             return new Operation::Atan();
+        case Operation::ATAN2:
+            return new Operation::Atan2();
         case Operation::SINH:
             return new Operation::Sinh();
         case Operation::COSH:

From b6a6638f493a798dfde79d308176526eb084b421 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Mon, 14 Oct 2019 15:15:14 -0400
Subject: [PATCH 220/237] Add CMake recipe for USER-COLVARS, test C++11 before
 including Lepton

---
 cmake/CMakeLists.txt                      | 16 +++++--------
 cmake/Modules/Packages/USER-COLVARS.cmake | 28 +++++++++++++++++++++++
 2 files changed, 34 insertions(+), 10 deletions(-)
 create mode 100644 cmake/Modules/Packages/USER-COLVARS.cmake

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index ed9825a830..af782d28ae 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -322,13 +322,14 @@ endif()
 include(Packages/KSPACE)
 include(Packages/PYTHON)
 include(Packages/VORONOI)
-include(Packages/USER-SCAFACOS)
-include(Packages/USER-PLUMED)
+include(Packages/USER-COLVARS)
 include(Packages/USER-MOLFILE)
 include(Packages/USER-NETCDF)
-include(Packages/USER-SMD)
-include(Packages/USER-QUIP)
+include(Packages/USER-PLUMED)
 include(Packages/USER-QMMM)
+include(Packages/USER-QUIP)
+include(Packages/USER-SCAFACOS)
+include(Packages/USER-SMD)
 include(Packages/USER-VTK)
 include(Packages/KIM)
 include(Packages/LATTE)
@@ -418,8 +419,7 @@ endforeach()
 ##############################################
 # add lib sources of (simple) enabled packages
 ############################################
-foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
-  USER-QMMM)
+foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD USER-QMMM)
   if(PKG_${SIMPLE_LIB})
     string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
     string(TOLOWER "${PKG_LIB}" PKG_LIB)
@@ -433,10 +433,6 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
       target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
     elseif(PKG_LIB STREQUAL h5md)
       target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include ${HDF5_INCLUDE_DIRS})
-    elseif(PKG_LIB STREQUAL colvars)
-      target_compile_options(colvars PRIVATE -DLEPTON)
-      target_include_directories(colvars PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton/include)
-      target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
     else()
       target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
     endif()
diff --git a/cmake/Modules/Packages/USER-COLVARS.cmake b/cmake/Modules/Packages/USER-COLVARS.cmake
new file mode 100644
index 0000000000..da806c3a4b
--- /dev/null
+++ b/cmake/Modules/Packages/USER-COLVARS.cmake
@@ -0,0 +1,28 @@
+if(PKG_USER-COLVARS)
+
+  set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars)
+
+  file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
+
+  if(DEFINED CMAKE_CXX_STANDARD)
+    # The condition below should match most modern C++ standards
+    if((${CMAKE_CXX_STANDARD} GREATER 0) AND (${CMAKE_CXX_STANDARD} LESS 70))
+      set(ENABLE_LEPTON ON)
+      set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
+      file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
+      add_library(lepton STATIC ${LEPTON_SOURCES})
+      target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include)
+    endif()
+  endif()
+
+  add_library(colvars STATIC ${COLVARS_SOURCES})
+  target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
+  list(APPEND LAMMPS_LINK_LIBS colvars)
+
+  if(ENABLE_LEPTON)
+    list(APPEND LAMMPS_LINK_LIBS lepton)
+    target_compile_options(colvars PRIVATE -DLEPTON)
+    target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include)
+  endif()
+
+endif()

From b6af3c7ad0fb79ca37dc73ec5bb4c731e21c40b5 Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Mon, 14 Oct 2019 15:50:19 -0400
Subject: [PATCH 221/237] Conventional make tweaks to handle Lepton C++11
 requirement

---
 lib/colvars/Makefile.common | 20 ++++++++++++--------
 lib/colvars/Makefile.g++    |  2 +-
 2 files changed, 13 insertions(+), 9 deletions(-)

diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common
index 5958765077..db04a0cb08 100644
--- a/lib/colvars/Makefile.common
+++ b/lib/colvars/Makefile.common
@@ -52,25 +52,29 @@ LEPTON_SRCS = \
 	lepton/src/ParsedExpression.cpp lepton/src/ExpressionProgram.cpp    \
 	lepton/src/Operation.cpp lepton/src/Parser.cpp
 
-LEPTON_OBJS = \
-	lepton/src/CompiledExpression.o lepton/src/ExpressionTreeNode.o \
-	lepton/src/ParsedExpression.o lepton/src/ExpressionProgram.o    \
-	lepton/src/Operation.o lepton/src/Parser.o
 
-COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) $(LEPTON_OBJS)
+# Allow to selectively turn off Lepton
+ifeq ($(ENABLE_LEPTON),no)
+LEPTON_INCFLAGS = 
+COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o)
+else
+LEPTON_INCFLAGS = -Ilepton/include -DLEPTON
+COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) $(LEPTON_SRCS:.cpp=.o)
+endif
+
 
 %.o: %.cpp
-	$(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) -Ilepton/include -DLEPTON -c -o $@ $<
+	$(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) $(LEPTON_INCFLAGS) -c -o $@ $<
 
 $(COLVARS_LIB):	Makefile.deps $(COLVARS_OBJS)
-	$(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS) $(LEPTON_OBJS)
+	$(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS)
 
 
 Makefile.deps: $(COLVARS_SRCS)
 	@echo > $@
 	@for src in $^ ; do \
 	  obj=`basename $$src .cpp`.o ; \
-	  $(CXX) -MM $(COLVARS_INCFLAGS)  -Ilepton/include -DLEPTON \
+	  $(CXX) -MM $(COLVARS_INCFLAGS)  $(LEPTON_INCFLAGS) \
 	    -MT '$$(COLVARS_OBJ_DIR)'$$obj $$src >> $@ ; \
 	  done
 
diff --git a/lib/colvars/Makefile.g++ b/lib/colvars/Makefile.g++
index 556e39d070..6fa5131d6f 100644
--- a/lib/colvars/Makefile.g++
+++ b/lib/colvars/Makefile.g++
@@ -6,7 +6,7 @@ COLVARS_LIB = libcolvars.a
 COLVARS_OBJ_DIR =
 
 CXX =		g++
-CXXFLAGS =	-O2 -g -Wall -fPIC -funroll-loops
+CXXFLAGS =	-std=c++0x -O2 -g -Wall -fPIC -funroll-loops
 AR =		ar
 ARFLAGS =	-rscv
 SHELL =		/bin/sh

From 9c5c33e869e4733bffb05a25a40f74f820a301a4 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 14 Oct 2019 14:39:45 -0700
Subject: [PATCH 222/237] Updated gjf examples

---
 examples/gjf/in.gjf.vfull | 4 ++--
 examples/gjf/in.gjf.vhalf | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/examples/gjf/in.gjf.vfull b/examples/gjf/in.gjf.vfull
index 19420e22ca..40512ac37a 100644
--- a/examples/gjf/in.gjf.vfull
+++ b/examples/gjf/in.gjf.vfull
@@ -14,10 +14,10 @@ neighbor 1 bin
 
 timestep 0.1
 
-fix nve all nve
 fix lang all langevin 10 10 1 26488 gjf vfull
+fix nve all nve
 
 thermo 200
-run 50000
+run 5000
 
 
diff --git a/examples/gjf/in.gjf.vhalf b/examples/gjf/in.gjf.vhalf
index 74e2089595..63fb8bd467 100644
--- a/examples/gjf/in.gjf.vhalf
+++ b/examples/gjf/in.gjf.vhalf
@@ -14,10 +14,10 @@ neighbor 1 bin
 
 timestep 0.1
 
-fix nve all nve
 fix lang all langevin 10 10 1 26488 gjf vhalf
+fix nve all nve
 
 thermo 200
-run 50000
+run 5000
 
 

From a517cffd8fe2b18968dffbf766cf7fc84ed2cec5 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Mon, 14 Oct 2019 14:41:03 -0700
Subject: [PATCH 223/237] Corrected differing syntax in fix_langevin.cpp

---
 src/fix_langevin.cpp | 48 ++++++++++++++++++++++----------------------
 1 file changed, 24 insertions(+), 24 deletions(-)

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index c12cdbaa26..01952f786c 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -111,14 +111,17 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else if (strcmp(arg[iarg],"gjf") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; osflag = 0;}
+      if (strcmp(arg[iarg+1],"no") == 0) {
+        gjfflag = 0;
+        osflag = 0;
+      }
       else if (strcmp(arg[iarg+1],"vfull") == 0) {
-      gjfflag = 1;
-      osflag = 1;
+        gjfflag = 1;
+        osflag = 1;
       }
       else if (strcmp(arg[iarg+1],"vhalf") == 0) {
-      gjfflag = 1;
-      osflag = 0;
+        gjfflag = 1;
+        osflag = 0;
       }
       else error->all(FLERR,"Illegal fix langevin command");
       iarg += 2;
@@ -229,7 +232,7 @@ int FixLangevin::setmask()
 
 void FixLangevin::init()
 {
-  if (gjfflag){
+  if (gjfflag) {
     if (t_period*2 == update->dt)
       error->all(FLERR,"Fix langevin gjf cannot have t_period equal to dt/2");
 
@@ -323,7 +326,7 @@ void FixLangevin::init()
 
 void FixLangevin::setup(int vflag)
 {
-  if (gjfflag){
+  if (gjfflag) {
     double dtfm;
     double dt = update->dt;
     double **v = atom->v;
@@ -373,7 +376,7 @@ void FixLangevin::setup(int vflag)
     post_force_respa(vflag,nlevels_respa-1,0);
     ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
   }
-  if (gjfflag){
+  if (gjfflag) {
     double dtfm;
     double dt = update->dt;
     double **f = atom->f;
@@ -420,7 +423,7 @@ void FixLangevin::initial_integrate(int /* vflag */)
   int nlocal = atom->nlocal;
 
   for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit){
+    if (mask[i] & groupbit) {
       f[i][0] /= gjfa;
       f[i][1] /= gjfa;
       f[i][2] /= gjfa;
@@ -660,12 +663,11 @@ void FixLangevin::post_force_templated()
         gamma2 = gfactor2[type[i]] * tsqrt;
       }
 
-      if (Tp_GJF){
+      if (Tp_GJF) {
         fran[0] = gamma2*random->gaussian();
         fran[1] = gamma2*random->gaussian();
         fran[2] = gamma2*random->gaussian();
-      }
-      else{
+      } else {
         fran[0] = gamma2*(random->uniform()-0.5);
         fran[1] = gamma2*(random->uniform()-0.5);
         fran[2] = gamma2*(random->uniform()-0.5);
@@ -729,7 +731,7 @@ void FixLangevin::post_force_templated()
       }
 
       if (Tp_TALLY) {
-        if (Tp_GJF){
+        if (Tp_GJF) {
           fdrag[0] = gamma1*lv[i][0]/gjfsib/gjfsib;
           fdrag[1] = gamma1*lv[i][1]/gjfsib/gjfsib;
           fdrag[2] = gamma1*lv[i][2]/gjfsib/gjfsib;
@@ -938,8 +940,8 @@ void FixLangevin::end_of_step()
 
   energy_onestep = 0.0;
 
-  if (tallyflag){
-    if (gjfflag){
+  if (tallyflag) {
+    if (gjfflag) {
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
           if (tbiasflag)
@@ -957,19 +959,18 @@ void FixLangevin::end_of_step()
                             flangevin[i][2]*v[i][2];
   }
 
-  if (gjfflag){
+  if (gjfflag) {
     double tmp[3];
     for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit){
+      if (mask[i] & groupbit) {
         tmp[0] = v[i][0];
         tmp[1] = v[i][1];
         tmp[2] = v[i][2];
-        if (!osflag){
+        if (!osflag) {
           v[i][0] = lv[i][0];
           v[i][1] = lv[i][1];
           v[i][2] = lv[i][2];
-        }
-        else{
+        } else {
           if (atom->rmass) {
             dtfm = force->ftm2v * 0.5 * dt / rmass[i];
           } else {
@@ -1064,16 +1065,15 @@ double FixLangevin::compute_scalar()
 
   if (update->ntimestep == update->beginstep) {
     energy_onestep = 0.0;
-    if (!gjfflag){
+    if (!gjfflag) {
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit)
           energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
                             flangevin[i][2]*v[i][2];
       energy = 0.5*energy_onestep*update->dt;
-    }
-    else{
+    } else {
       for (int i = 0; i < nlocal; i++)
-        if (mask[i] & groupbit){
+        if (mask[i] & groupbit) {
           if (tbiasflag)
             temperature->remove_bias(i, lv[i]);
           energy_onestep += flangevin[i][0]*lv[i][0] + flangevin[i][1]*lv[i][1] +

From 623e8078e3b1a2b53d6e41efe318491c30adbf1c Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-112-218.ucdavis.edu>
Date: Mon, 14 Oct 2019 19:11:50 -0700
Subject: [PATCH 224/237] Fixed vfull tally bug

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

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 01952f786c..f8f85fcf30 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -476,7 +476,7 @@ void FixLangevin::post_force(int /*vflag*/)
             if (zeroflag) post_force_templated<1,1,0,0,0,1>();
             else          post_force_templated<1,1,0,0,0,0>();
     else
-      if (tallyflag)
+      if (tallyflag || osflag)
         if (tbiasflag == BIAS)
           if (rmass)
             if (zeroflag) post_force_templated<1,0,1,1,1,1>();
@@ -508,7 +508,7 @@ void FixLangevin::post_force(int /*vflag*/)
             else          post_force_templated<1,0,0,0,0,0>();
   else
     if (gjfflag)
-      if (tallyflag)
+      if (tallyflag  || osflag)
         if (tbiasflag == BIAS)
           if (rmass)
             if (zeroflag) post_force_templated<0,1,1,1,1,1>();
@@ -539,7 +539,7 @@ void FixLangevin::post_force(int /*vflag*/)
             if (zeroflag) post_force_templated<0,1,0,0,0,1>();
             else          post_force_templated<0,1,0,0,0,0>();
     else
-      if (tallyflag)
+      if (tallyflag || osflag)
         if (tbiasflag == BIAS)
           if (rmass)
             if (zeroflag) post_force_templated<0,0,1,1,1,1>();

From d53b882a5af41036f828ff816a29dda581609577 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-112-218.ucdavis.edu>
Date: Mon, 14 Oct 2019 19:28:20 -0700
Subject: [PATCH 225/237] Fixed vfull tally bug in KOKKOS

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

diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 426bcb49e3..8818d60a11 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -205,7 +205,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
   }
 
   // reallocate flangevin if necessary
-  if (tallyflag) {
+  if (tallyflag || osflag) {
     if (nlocal > maxatom1) {
       memoryKK->destroy_kokkos(k_flangevin,flangevin);
       maxatom1 = atomKK->nmax;
@@ -229,7 +229,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
   FSUM s_fsum;
   if (tstyle == ATOM)
     if (gjfflag)
-      if (tallyflag)
+      if (tallyflag || osflag)
         if (tbiasflag == BIAS)
           if (rmass.data())
             if (zeroflag) {
@@ -300,7 +300,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
               Kokkos::parallel_for(nlocal,post_functor);
             }
     else
-      if (tallyflag)
+      if (tallyflag || osflag)
         if (tbiasflag == BIAS)
           if (rmass.data())
             if (zeroflag) {
@@ -372,7 +372,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
             }
   else
     if (gjfflag)
-      if (tallyflag)
+      if (tallyflag || osflag)
         if (tbiasflag == BIAS)
           if (rmass.data())
             if (zeroflag) {
@@ -443,7 +443,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
               Kokkos::parallel_for(nlocal,post_functor);
             }
     else
-      if (tallyflag)
+      if (tallyflag || osflag)
         if (tbiasflag == BIAS)
           if (rmass.data())
             if (zeroflag) {
@@ -525,7 +525,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
   // set modify flags for the views modified in post_force functor
   if (gjfflag) k_franprev.template modify<DeviceType>();
   if (gjfflag) k_lv.template modify<DeviceType>();
-  if (tallyflag) k_flangevin.template modify<DeviceType>();
+  if (tallyflag || osflag) k_flangevin.template modify<DeviceType>();
 
   // set total force to zero
   if (zeroflag) {

From 37456733bfd680374f43f6711494e3be3ab9488c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 15 Oct 2019 09:28:34 +0200
Subject: [PATCH 226/237] prefer local mpi.h file by using '#include "mpi.h"'
 instead of '#include <mpi.h>'

---
 src/STUBS/mpi.c | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.c
index f56d3616c8..a5a00f86a5 100644
--- a/src/STUBS/mpi.c
+++ b/src/STUBS/mpi.c
@@ -12,14 +12,13 @@
 ------------------------------------------------------------------------ */
 
 /* Single-processor "stub" versions of MPI routines */
-/* -I. in Makefile insures dummy mpi.h in this dir is included */
 
 #include <stdlib.h>
 #include <string.h>
 #include <stdio.h>
 #include <stdint.h>
 #include <sys/time.h>
-#include <mpi.h>
+#include "mpi.h"
 #include "../version.h"
 
 /* data structure for double/int */

From e4bbfc992b000a916b21b7ac60fd5acd8e3b8b6b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 15 Oct 2019 16:22:08 +0200
Subject: [PATCH 227/237] Singularity definition files for compiling LAMMPS

---
 doc/src/Tools.txt                 | 10 ++++++++++
 tools/singularity/README.md       | 28 ++++++++++++++++++++++++++++
 tools/singularity/centos7.def     | 10 ++++++++++
 tools/singularity/ubuntu18.04.def |  9 +++++++++
 4 files changed, 57 insertions(+)
 create mode 100644 tools/singularity/README.md
 create mode 100644 tools/singularity/centos7.def
 create mode 100644 tools/singularity/ubuntu18.04.def

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index 88d91751c8..dccdf77dee 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -87,6 +87,7 @@ Miscellaneous tools :h3
 "emacs"_#emacs,
 "i-pi"_#ipi,
 "kate"_#kate,
+"singularity"_#singularity_tool,
 "vim"_#vim :tb(c=5,ea=c,a=l)
 
 :line
@@ -542,6 +543,15 @@ Ivanov, at University of Iceland (ali5 at hi.is).
 
 :line
 
+singularity tool :h4,link(singularity_tool)
+
+The singularity sub-directory contains container definitions files
+that can be used to build container images for building and testing
+LAMMPS on specific OS variants using the "Singularity"_https://sylabs.io
+container software. Contributions for additional variants are welcome.
+
+:line
+
 vim tool :h4,link(vim)
 
 The files in the tools/vim directory are add-ons to the VIM editor
diff --git a/tools/singularity/README.md b/tools/singularity/README.md
new file mode 100644
index 0000000000..bc44590c56
--- /dev/null
+++ b/tools/singularity/README.md
@@ -0,0 +1,28 @@
+# Singularity container definitions for compiling/testing LAMMPS
+
+The *.def files in this folder can be used to build container images
+for [Singularity](https://sylabs.io) suitable for compiling and testing
+LAMMPS on a variety of OS variants with support for most standard packages
+and building/spellchecking the manual. This allows to test and debug
+LAMMPS code on different OS variants than what is locally installed on
+your development workstation, e.g. when bugs are reported that can only
+be reproduced on a specific OS or with specific (mostly older) versions
+of tools, compilers, or libraries.
+
+Here is a workflow for testing a compilation of LAMMPS with a CentOS 7.x container.
+
+```
+cd some/work/directory
+git clone --depth 500  git://github.com/lammps/lammps.git lammps
+mkdir build-centos7
+cd build-centos7
+sudo singularity build centos7.sif ../tools/singularity/centos7.def
+singularity shell centos7.sif
+cmake ../cmake -C ../cmake/presets/most.cmake -DCMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c++11"
+make
+```
+
+| Currently available: |     |
+| --- | --- |
+| centos7.def | CentOS 7.x with EPEL enabled |
+| ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI |
diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def
new file mode 100644
index 0000000000..c11357483b
--- /dev/null
+++ b/tools/singularity/centos7.def
@@ -0,0 +1,10 @@
+BootStrap: library
+From: centos:7
+
+%post
+	yum -y install epel-release
+        yum -y update
+	yum -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi make cmake cmake3 patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant
+
+%labels
+	Author akohlmey
diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def
new file mode 100644
index 0000000000..46e3851d4f
--- /dev/null
+++ b/tools/singularity/ubuntu18.04.def
@@ -0,0 +1,9 @@
+BootStrap: docker
+From: ubuntu:18.04
+
+%post
+	apt-get update -y
+	env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake git gcc g++ gfortran libfftw3-dev libjpeg-dev libpng-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox ccache voro++-dev
+
+%labels
+	Author akohlmey

From 645df22eb944d4b63548a047dbfd7e816b0cdcb6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 15 Oct 2019 16:36:50 +0200
Subject: [PATCH 228/237] fix incorrect order of commandline flags in example

---
 tools/singularity/README.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/singularity/README.md b/tools/singularity/README.md
index bc44590c56..4541ce285b 100644
--- a/tools/singularity/README.md
+++ b/tools/singularity/README.md
@@ -18,7 +18,7 @@ mkdir build-centos7
 cd build-centos7
 sudo singularity build centos7.sif ../tools/singularity/centos7.def
 singularity shell centos7.sif
-cmake ../cmake -C ../cmake/presets/most.cmake -DCMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c++11"
+cmake -C ../cmake/presets/most.cmake -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c++11" ../cmake
 make
 ```
 

From bfcab685ce19e99ab5b9d6772b033cf678cf2670 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 15 Oct 2019 17:28:35 +0200
Subject: [PATCH 229/237] add reference outputs to example input

---
 examples/gjf/log.15Oct19.gjf.vfull.g++.1 | 125 +++++++++++++++++++++++
 examples/gjf/log.15Oct19.gjf.vfull.g++.4 | 125 +++++++++++++++++++++++
 examples/gjf/log.15Oct19.gjf.vhalf.g++.1 | 125 +++++++++++++++++++++++
 examples/gjf/log.15Oct19.gjf.vhalf.g++.4 | 125 +++++++++++++++++++++++
 4 files changed, 500 insertions(+)
 create mode 100644 examples/gjf/log.15Oct19.gjf.vfull.g++.1
 create mode 100644 examples/gjf/log.15Oct19.gjf.vfull.g++.4
 create mode 100644 examples/gjf/log.15Oct19.gjf.vhalf.g++.1
 create mode 100644 examples/gjf/log.15Oct19.gjf.vhalf.g++.4

diff --git a/examples/gjf/log.15Oct19.gjf.vfull.g++.1 b/examples/gjf/log.15Oct19.gjf.vfull.g++.1
new file mode 100644
index 0000000000..e3e9cce124
--- /dev/null
+++ b/examples/gjf/log.15Oct19.gjf.vfull.g++.1
@@ -0,0 +1,125 @@
+LAMMPS (19 Sep 2019)
+  using 1 OpenMP thread(s) per MPI task
+# GJF-2GJ thermostat
+
+units   	metal
+atom_style      full
+
+boundary 	p p p
+read_data argon.lmp
+  orthogonal box = (0 0 0) to (32.146 32.146 32.146)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  864 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000150019 secs
+  read_data CPU = 0.001946 secs
+
+include ff-argon.lmp
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Ar equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Ar}      39.903
+mass 1      39.903
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      lj/cubic
+pair_coeff      * * 0.0102701 3.42
+
+
+velocity all create 10 2357 mom yes dist gaussian
+
+neighbor 1 bin
+
+timestep 0.1
+
+fix lang all langevin 10 10 1 26488 gjf vfull
+fix nve all nve
+
+thermo 200
+run 5000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.94072
+  ghost atom cutoff = 6.94072
+  binsize = 3.47036, bins = 10 10 10
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.875 | 6.875 | 6.875 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    11.080223   -56.207655            0    -54.97164    37.215524 
+     200    8.2588471   -55.073602            0   -54.152316    339.80416 
+     400    8.1427292   -55.072244            0    -54.16391    338.91883 
+     600    8.7595618   -55.066739            0   -54.089596    344.25426 
+     800     8.550633   -55.148315            0   -54.194479     318.9385 
+    1000    8.5394337   -55.125709            0   -54.173122    326.59471 
+    1200     8.565973   -55.114892            0   -54.159345     328.5193 
+    1400    8.2092914   -55.109233            0   -54.193475    329.56161 
+    1600     8.209495   -55.138161            0    -54.22238    321.39971 
+    1800    8.4039924    -55.13355            0   -54.196072    322.64214 
+    2000    8.4548937   -55.062994            0   -54.119838    343.29888 
+    2200    8.3775139    -55.13364            0   -54.199116    323.63744 
+    2400     8.537332   -55.163702            0    -54.21135    315.62864 
+    2600     8.672488   -55.112054            0   -54.144625     330.1106 
+    2800    8.3000218   -55.147275            0   -54.221396    318.73112 
+    3000    8.3552421   -55.135164            0   -54.203124    323.53075 
+    3200    8.4126798   -55.135753            0   -54.197306    321.48817 
+    3400    8.4986413   -55.135408            0   -54.187372    323.42951 
+    3600      8.38431   -55.103932            0    -54.16865    330.68929 
+    3800    8.8262454   -55.103648            0   -54.119067    332.97779 
+    4000    7.9658136   -55.120402            0   -54.231803     324.9595 
+    4200    8.2265544   -55.129011            0   -54.211327    323.87069 
+    4400    8.1253738   -55.153089            0   -54.246691      316.304 
+    4600    8.2010823   -55.124053            0    -54.20921    325.98402 
+    4800    8.5512149   -55.075877            0   -54.121976    338.30137 
+    5000    8.4737659   -55.158604            0   -54.213343    316.22418 
+Loop time of 2.73236 on 1 procs for 5000 steps with 864 atoms
+
+Performance: 15810.507 ns/day, 0.002 hours/ns, 1829.920 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    | 1.4262     | 1.4262     | 1.4262     |   0.0 | 52.20
+Bond    | 0.00042836 | 0.00042836 | 0.00042836 |   0.0 |  0.02
+Neigh   | 0.12819    | 0.12819    | 0.12819    |   0.0 |  4.69
+Comm    | 0.058611   | 0.058611   | 0.058611   |   0.0 |  2.15
+Output  | 0.00047283 | 0.00047283 | 0.00047283 |   0.0 |  0.02
+Modify  | 1.0924     | 1.0924     | 1.0924     |   0.0 | 39.98
+Other   |            | 0.02605    |            |       |  0.95
+
+Nlocal:    864 ave 864 max 864 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1593 ave 1593 max 1593 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    18143 ave 18143 max 18143 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18143
+Ave neighs/atom = 20.9988
+Ave special neighs/atom = 0
+Neighbor list builds = 158
+Dangerous builds = 5
+
+
+Total wall time: 0:00:02
diff --git a/examples/gjf/log.15Oct19.gjf.vfull.g++.4 b/examples/gjf/log.15Oct19.gjf.vfull.g++.4
new file mode 100644
index 0000000000..95caed5dc9
--- /dev/null
+++ b/examples/gjf/log.15Oct19.gjf.vfull.g++.4
@@ -0,0 +1,125 @@
+LAMMPS (19 Sep 2019)
+  using 1 OpenMP thread(s) per MPI task
+# GJF-2GJ thermostat
+
+units   	metal
+atom_style      full
+
+boundary 	p p p
+read_data argon.lmp
+  orthogonal box = (0 0 0) to (32.146 32.146 32.146)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  864 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000556268 secs
+  read_data CPU = 0.003817 secs
+
+include ff-argon.lmp
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Ar equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Ar}      39.903
+mass 1      39.903
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      lj/cubic
+pair_coeff      * * 0.0102701 3.42
+
+
+velocity all create 10 2357 mom yes dist gaussian
+
+neighbor 1 bin
+
+timestep 0.1
+
+fix lang all langevin 10 10 1 26488 gjf vfull
+fix nve all nve
+
+thermo 200
+run 5000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.94072
+  ghost atom cutoff = 6.94072
+  binsize = 3.47036, bins = 10 10 10
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.808 | 6.808 | 6.808 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    11.080228   -56.207655            0   -54.971639    37.215541 
+     200    8.4818184   -55.127334            0   -54.181174    324.96159 
+     400    8.5960916    -55.09236            0   -54.133453    334.83136 
+     600    8.1607556   -55.073136            0   -54.162791      339.035 
+     800    8.8350489   -55.133382            0   -54.147819    324.48149 
+    1000    8.5692704   -55.118463            0   -54.162548    327.26328 
+    1200    8.4174147   -55.126297            0   -54.187322     324.4248 
+    1400    8.6362603   -55.123075            0   -54.159688     326.7798 
+    1600     8.222512   -55.153799            0   -54.236565     317.8147 
+    1800     8.324523   -55.116698            0   -54.188085    327.35373 
+    2000    7.9615959   -55.155825            0   -54.267697    315.37215 
+    2200     8.495968   -55.083943            0   -54.136205    336.67775 
+    2400    7.7926986   -55.044816            0   -54.175529    344.87758 
+    2600    8.1551351   -55.069404            0   -54.159687    339.60901 
+    2800    8.2593599   -55.084151            0   -54.162807    336.54935 
+    3000    8.2860869   -55.110296            0   -54.185971    328.99074 
+    3200    8.4074534   -55.123576            0   -54.185712    326.06823 
+    3400    8.6694364   -55.128925            0   -54.161836    324.67512 
+    3600    8.5718984   -55.129861            0   -54.173653    325.20586 
+    3800     8.508102   -55.099093            0   -54.150001    333.91437 
+    4000    8.2966658   -55.117782            0   -54.192276    327.13516 
+    4200    8.7641728   -55.135792            0   -54.158136    324.00844 
+    4400    8.8827909   -55.096369            0    -54.10548    335.08467 
+    4600    8.7666577   -55.127213            0   -54.149279    326.15539 
+    4800    8.6670762   -55.163395            0    -54.19657    316.48383 
+    5000    8.1893094   -55.073756            0   -54.160226    337.95271 
+Loop time of 0.870594 on 4 procs for 5000 steps with 864 atoms
+
+Performance: 49621.267 ns/day, 0.000 hours/ns, 5743.202 timesteps/s
+96.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.33582    | 0.35125    | 0.3724     |   2.3 | 40.35
+Bond    | 0.00030267 | 0.00031316 | 0.00033538 |   0.0 |  0.04
+Neigh   | 0.034246   | 0.03479    | 0.035904   |   0.4 |  4.00
+Comm    | 0.15068    | 0.17419    | 0.19191    |   3.6 | 20.01
+Output  | 0.00044776 | 0.00054703 | 0.00083177 |   0.0 |  0.06
+Modify  | 0.27679    | 0.28079    | 0.28849    |   0.9 | 32.25
+Other   |            | 0.02871    |            |       |  3.30
+
+Nlocal:    216 ave 216 max 216 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    888.75 ave 899 max 876 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs:    4536 ave 4737 max 4335 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 18144
+Ave neighs/atom = 21
+Ave special neighs/atom = 0
+Neighbor list builds = 178
+Dangerous builds = 11
+
+
+Total wall time: 0:00:00
diff --git a/examples/gjf/log.15Oct19.gjf.vhalf.g++.1 b/examples/gjf/log.15Oct19.gjf.vhalf.g++.1
new file mode 100644
index 0000000000..a87b20a887
--- /dev/null
+++ b/examples/gjf/log.15Oct19.gjf.vhalf.g++.1
@@ -0,0 +1,125 @@
+LAMMPS (19 Sep 2019)
+  using 1 OpenMP thread(s) per MPI task
+# GJF-2GJ thermostat
+
+units   	metal
+atom_style      full
+
+boundary 	p p p
+read_data argon.lmp
+  orthogonal box = (0 0 0) to (32.146 32.146 32.146)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  864 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000147804 secs
+  read_data CPU = 0.00194898 secs
+
+include ff-argon.lmp
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Ar equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Ar}      39.903
+mass 1      39.903
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      lj/cubic
+pair_coeff      * * 0.0102701 3.42
+
+
+velocity all create 10 2357 mom yes dist gaussian
+
+neighbor 1 bin
+
+timestep 0.1
+
+fix lang all langevin 10 10 1 26488 gjf vhalf
+fix nve all nve
+
+thermo 200
+run 5000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.94072
+  ghost atom cutoff = 6.94072
+  binsize = 3.47036, bins = 10 10 10
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.5 | 6.5 | 6.5 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    11.080223   -56.207655            0    -54.97164    37.215524 
+     200    9.8808568   -55.073602            0   -53.971378    345.62207 
+     400    9.8712816   -55.072244            0   -53.971088    345.11889 
+     600    10.528988   -55.066739            0   -53.892214    350.60093 
+     800    10.167171   -55.148315            0   -54.014152    324.73679 
+    1000    10.029026   -55.125709            0   -54.006956    331.93766 
+    1200    10.194424   -55.114892            0   -53.977688    334.36032 
+    1400    9.3473846   -55.109233            0   -54.066518    333.64378 
+    1600    9.7774071   -55.138161            0   -54.047477    327.02358 
+    1800    9.9814275    -55.13355            0   -54.020107    328.30017 
+    2000      10.2515   -55.062994            0   -53.919424    349.74304 
+    2200    9.8126922    -55.13364            0   -54.039019    328.78521 
+    2400    10.044314   -55.163702            0   -54.043244    321.03397 
+    2600    10.543316   -55.112054            0   -53.935932    336.82099 
+    2800    9.7874375   -55.147275            0   -54.055472    324.06626 
+    3000    9.7703821   -55.135164            0   -54.045263    328.60665 
+    3200    10.141958   -55.135753            0   -54.004402    327.69084 
+    3400    10.160576   -55.135408            0    -54.00198    329.39063 
+    3600    10.044652   -55.103932            0   -53.983436    336.64469 
+    3800    10.662403   -55.103648            0   -53.914241    339.56382 
+    4000    9.2921047   -55.120402            0   -54.083853    329.71671 
+    4200    9.8744553   -55.129011            0   -54.027501    329.78147 
+    4400    9.4085964   -55.153089            0   -54.103546    320.90673 
+    4600    9.5463801   -55.124053            0    -54.05914    330.80941 
+    4800    10.223884   -55.075877            0   -53.935387    344.30099 
+    5000    9.6243338   -55.158604            0   -54.084996     320.3511 
+Loop time of 2.29551 on 1 procs for 5000 steps with 864 atoms
+
+Performance: 18819.358 ns/day, 0.001 hours/ns, 2178.166 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    | 1.4393     | 1.4393     | 1.4393     |   0.0 | 62.70
+Bond    | 0.0004441  | 0.0004441  | 0.0004441  |   0.0 |  0.02
+Neigh   | 0.12136    | 0.12136    | 0.12136    |   0.0 |  5.29
+Comm    | 0.059342   | 0.059342   | 0.059342   |   0.0 |  2.59
+Output  | 0.00046968 | 0.00046968 | 0.00046968 |   0.0 |  0.02
+Modify  | 0.64937    | 0.64937    | 0.64937    |   0.0 | 28.29
+Other   |            | 0.02522    |            |       |  1.10
+
+Nlocal:    864 ave 864 max 864 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1593 ave 1593 max 1593 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    18143 ave 18143 max 18143 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18143
+Ave neighs/atom = 20.9988
+Ave special neighs/atom = 0
+Neighbor list builds = 158
+Dangerous builds = 5
+
+
+Total wall time: 0:00:02
diff --git a/examples/gjf/log.15Oct19.gjf.vhalf.g++.4 b/examples/gjf/log.15Oct19.gjf.vhalf.g++.4
new file mode 100644
index 0000000000..a70a67a89c
--- /dev/null
+++ b/examples/gjf/log.15Oct19.gjf.vhalf.g++.4
@@ -0,0 +1,125 @@
+LAMMPS (19 Sep 2019)
+  using 1 OpenMP thread(s) per MPI task
+# GJF-2GJ thermostat
+
+units   	metal
+atom_style      full
+
+boundary 	p p p
+read_data argon.lmp
+  orthogonal box = (0 0 0) to (32.146 32.146 32.146)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  864 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000315903 secs
+  read_data CPU = 0.0653752 secs
+
+include ff-argon.lmp
+#############################
+#Atoms types - mass - charge#
+#############################
+#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
+
+variable Ar equal 1
+
+#############
+#Atom Masses#
+#############
+
+mass ${Ar}      39.903
+mass 1      39.903
+
+###########################
+#Pair Potentials - Tersoff#
+###########################
+
+pair_style      lj/cubic
+pair_coeff      * * 0.0102701 3.42
+
+
+velocity all create 10 2357 mom yes dist gaussian
+
+neighbor 1 bin
+
+timestep 0.1
+
+fix lang all langevin 10 10 1 26488 gjf vhalf
+fix nve all nve
+
+thermo 200
+run 5000
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.94072
+  ghost atom cutoff = 6.94072
+  binsize = 3.47036, bins = 10 10 10
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cubic, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.433 | 6.433 | 6.433 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    11.080228   -56.207655            0   -54.971639    37.215541 
+     200    9.8046716   -55.127334            0   -54.033608    329.70647 
+     400    10.174622    -55.09236            0   -53.957366    340.49331 
+     600    9.9812299   -55.073136            0   -53.959714    345.56477 
+     800    10.512874   -55.133382            0   -53.960655     330.4996 
+    1000    9.9587885   -55.118463            0   -54.007545    332.24728 
+    1200    10.236607   -55.126297            0   -53.984388    330.94998 
+    1400    10.134679   -55.123075            0   -53.992537    332.15441 
+    1600    9.8934078   -55.153799            0   -54.050174    323.80795 
+    1800    10.064966   -55.116698            0   -53.993936    333.59644 
+    2000    9.6736107   -55.155825            0   -54.076719     321.5129 
+    2200    10.264537   -55.083943            0   -53.938918    343.02135 
+    2400    9.5640032   -55.044816            0   -53.977937    351.23099 
+    2600    9.6581077   -55.069404            0   -53.992028    344.99996 
+    2800    9.9622575   -55.084151            0   -53.972846     342.6574 
+    3000    9.8724909   -55.110296            0   -54.009005    334.68094 
+    3200    10.032027   -55.123576            0   -54.004488    331.89534 
+    3400    10.221132   -55.128925            0   -53.988742    330.24082 
+    3600    10.085802   -55.129861            0   -54.004774    330.63601 
+    3800    10.098545   -55.099093            0   -53.972585    339.61905 
+    4000    10.000257   -55.117782            0   -54.002238    333.24569 
+    4200     10.20477   -55.135792            0   -53.997435    329.17565 
+    4400    10.545132   -55.096369            0   -53.920044    341.04725 
+    4600    10.376108   -55.127213            0   -53.969743    331.92825 
+    4800    10.247392   -55.163395            0   -54.020283    322.15219 
+    5000    9.7753102   -55.073756            0   -53.983305    343.64146 
+Loop time of 1.19785 on 4 procs for 5000 steps with 864 atoms
+
+Performance: 36064.674 ns/day, 0.001 hours/ns, 4174.152 timesteps/s
+88.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.36387    | 0.38652    | 0.44086    |   5.1 | 32.27
+Bond    | 0.00028847 | 0.00030833 | 0.000338   |   0.0 |  0.03
+Neigh   | 0.033934   | 0.034959   | 0.036917   |   0.6 |  2.92
+Comm    | 0.39292    | 0.47821    | 0.52198    |   7.3 | 39.92
+Output  | 0.00050343 | 0.0012343  | 0.0023338  |   1.9 |  0.10
+Modify  | 0.1605     | 0.17963    | 0.19457    |   2.9 | 15.00
+Other   |            | 0.117      |            |       |  9.77
+
+Nlocal:    216 ave 216 max 216 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    888.75 ave 899 max 876 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs:    4536 ave 4737 max 4335 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 18144
+Ave neighs/atom = 21
+Ave special neighs/atom = 0
+Neighbor list builds = 178
+Dangerous builds = 11
+
+
+Total wall time: 0:00:01

From 681a0e12e3148bd3eb6d19f8152187367d44b19a Mon Sep 17 00:00:00 2001
From: Yaser Afshar <ya.afshar@gmail.com>
Date: Tue, 15 Oct 2019 15:38:19 -0500
Subject: [PATCH 230/237] Set KIM pointer appropriately for Energy

---
 src/KIM/pair_kim.cpp | 29 ++++++++++++++++++++++-------
 1 file changed, 22 insertions(+), 7 deletions(-)

diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index d935d994bd..43b444418a 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -740,19 +740,14 @@ void PairKIM::kim_init()
   kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,
     KIM_COMPUTE_ARGUMENT_NAME_numberOfParticles,
     &lmps_local_tot_num_atoms);
-  if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy,
-                                 KIM_SUPPORT_STATUS_notSupported))
-    kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(pargs,
-      KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
-      &(eng_vdwl));
+  if (kimerror) error->all(FLERR,"Unable to set KIM argument pointer");
 
   kimerror = KIM_ComputeArguments_SetCallbackPointer(pargs,
     KIM_COMPUTE_CALLBACK_NAME_GetNeighborList,
     KIM_LANGUAGE_NAME_cpp,
     reinterpret_cast<KIM_Function *>(get_neigh),
     reinterpret_cast<void *>(this));
-
-  if (kimerror) error->all(FLERR,"Unable to register KIM pointers");
+  if (kimerror) error->all(FLERR,"Unable to set KIM call back pointer");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -763,6 +758,26 @@ void PairKIM::set_argument_pointers()
   kimerror = KIM_ComputeArguments_SetArgumentPointerDouble(
     pargs, KIM_COMPUTE_ARGUMENT_NAME_coordinates, &(atom->x[0][0]));
 
+  // Set KIM pointer appropriately for Energy
+  if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy,
+                                 KIM_SUPPORT_STATUS_notSupported))
+  {
+      if (KIM_SupportStatus_Equal(kim_model_support_for_energy,
+                                  KIM_SUPPORT_STATUS_required)
+        || (eflag_global == 1))
+      {
+        kimerror = kimerror ||
+        KIM_ComputeArguments_SetArgumentPointerDouble(
+          pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,&(eng_vdwl));
+      }
+      else
+      {
+        kimerror = kimerror ||
+        KIM_ComputeArguments_SetArgumentPointerDouble(
+          pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
+          reinterpret_cast<double * const>(NULL));
+      }
+  }
   // Set KIM pointer appropriately for particalEnergy
   if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
                               KIM_SUPPORT_STATUS_required)

From b023e93ac25235862029af5f606940f88eb48c4b Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Wed, 16 Oct 2019 10:19:06 +0200
Subject: [PATCH 231/237] Update compute_gyration_shape.cpp

Correct for squaring the eigenvalues of the gyration tensor and simplifying the expressions for the shape parameters
---
 src/USER-MISC/compute_gyration_shape.cpp | 18 +++++++-----------
 1 file changed, 7 insertions(+), 11 deletions(-)

diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp
index a0ee6089b7..8c660cfb9e 100644
--- a/src/USER-MISC/compute_gyration_shape.cpp
+++ b/src/USER-MISC/compute_gyration_shape.cpp
@@ -112,19 +112,15 @@ void ComputeGyrationShape::compute_vector()
   }
 
   // compute the shape parameters of the gyration tensor
-  double sq_eigen_x = MathSpecial::square(evalues[0]);
-  double sq_eigen_y = MathSpecial::square(evalues[1]);
-  double sq_eigen_z = MathSpecial::square(evalues[2]);
-
-  double nominator = MathSpecial::square(sq_eigen_x)
-    + MathSpecial::square(sq_eigen_y)
-    + MathSpecial::square(sq_eigen_z);
-  double denominator = MathSpecial::square(sq_eigen_x+sq_eigen_y+sq_eigen_z);
+  double nominator = MathSpecial::square(evalues[0])
+    + MathSpecial::square(evalues[1])
+    + MathSpecial::square(evalues[2]);
+  double denominator = MathSpecial::square(evalues[0]+evalues[1]+evalues[2]);
 
   vector[0] = evalues[0];
   vector[1] = evalues[1];
   vector[2] = evalues[2];
-  vector[3] = sq_eigen_z - 0.5*(sq_eigen_x + sq_eigen_y);
-  vector[4] = sq_eigen_y - sq_eigen_x;
-  vector[5] = 0.5*(3*nominator/denominator - 1.0);
+  vector[3] = evalues[0] - 0.5*(evalues[1] + evalues[2]);
+  vector[4] = evalues[1] - evalues[2];
+  vector[5] = 1.5*nominator/denominator - 0.5;
 }

From 2c9ae7ab4b999596415e763af1b53c9f6a284f9f Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Wed, 16 Oct 2019 08:35:37 -0400
Subject: [PATCH 232/237] Add -DCOLVARS_LEPTON, track user's choice via
 DISABLE_CXX11_REQUIREMENT

---
 cmake/Modules/Packages/USER-COLVARS.cmake | 32 ++++++++++++++++-------
 1 file changed, 23 insertions(+), 9 deletions(-)

diff --git a/cmake/Modules/Packages/USER-COLVARS.cmake b/cmake/Modules/Packages/USER-COLVARS.cmake
index da806c3a4b..b7fb91917c 100644
--- a/cmake/Modules/Packages/USER-COLVARS.cmake
+++ b/cmake/Modules/Packages/USER-COLVARS.cmake
@@ -4,22 +4,36 @@ if(PKG_USER-COLVARS)
 
   file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
 
-  if(DEFINED CMAKE_CXX_STANDARD)
-    # The condition below should match most modern C++ standards
-    if((${CMAKE_CXX_STANDARD} GREATER 0) AND (${CMAKE_CXX_STANDARD} LESS 70))
-      set(ENABLE_LEPTON ON)
-      set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
-      file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
-      add_library(lepton STATIC ${LEPTON_SOURCES})
-      target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include)
+  # Build Lepton by default
+  set(COLVARS_LEPTON_DEFAULT ON)
+  # but not if C++11 is disabled per user request
+  if(DEFINED DISABLE_CXX11_REQUIREMENT)
+    if(DISABLE_CXX11_REQUIREMENT)
+      set(COLVARS_LEPTON_DEFAULT OFF)
     endif()
   endif()
 
+  option(COLVARS_LEPTON "Build and link the Lepton library" ${COLVARS_LEPTON_DEFAULT})
+
+  # Verify that the user's choice is consistent
+  if(DEFINED DISABLE_CXX11_REQUIREMENT)
+    if((DISABLE_CXX11_REQUIREMENT) AND (COLVARS_LEPTON))
+      message(FATAL_ERROR "Building the Lepton library requires C++11 or later.")
+    endif()
+  endif()
+
+  if(COLVARS_LEPTON)
+    set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
+    file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
+    add_library(lepton STATIC ${LEPTON_SOURCES})
+    target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include)
+  endif()
+
   add_library(colvars STATIC ${COLVARS_SOURCES})
   target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
   list(APPEND LAMMPS_LINK_LIBS colvars)
 
-  if(ENABLE_LEPTON)
+  if(COLVARS_LEPTON)
     list(APPEND LAMMPS_LINK_LIBS lepton)
     target_compile_options(colvars PRIVATE -DLEPTON)
     target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include)

From 38c819c2811b7e25f4ca1e7c0bd82570b6fc698f Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Wed, 16 Oct 2019 20:12:46 +0200
Subject: [PATCH 233/237] Update compute_gyration_shape.txt

Addition of a textbook where the computed quantities are presented in more detail
---
 doc/src/compute_gyration_shape.txt | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/doc/src/compute_gyration_shape.txt b/doc/src/compute_gyration_shape.txt
index 7c428aea8a..c16dfc02c4 100644
--- a/doc/src/compute_gyration_shape.txt
+++ b/doc/src/compute_gyration_shape.txt
@@ -84,3 +84,6 @@ package"_Build_package.html doc page for more info.
 :link(Theodorou)
 [(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985).
 
+:link(Mattice)
+[(Mattice)] Mattice, Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994. 
+

From 10031e91bd856d253a36e7d41ce8435ef55d3e12 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Wed, 16 Oct 2019 20:25:53 +0200
Subject: [PATCH 234/237] Update false_positives.txt

Added the name of Mattice in the list
---
 doc/utils/sphinx-config/false_positives.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index bacce01a72..f145227f7a 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1582,6 +1582,7 @@ Materias
 mathbf
 matlab
 matplotlib
+Mattice
 Mattox
 Mattson
 maxangle

From 5200d60dd3be37df0246332dd52330722c387b90 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 21 Oct 2019 11:29:08 +0200
Subject: [PATCH 235/237] update singularity definition files

---
 tools/singularity/README.md       |  2 ++
 tools/singularity/centos7.def     |  2 +-
 tools/singularity/centos8.def     | 14 ++++++++++++++
 tools/singularity/ubuntu16.04.def |  9 +++++++++
 tools/singularity/ubuntu18.04.def |  2 +-
 5 files changed, 27 insertions(+), 2 deletions(-)
 create mode 100644 tools/singularity/centos8.def
 create mode 100644 tools/singularity/ubuntu16.04.def

diff --git a/tools/singularity/README.md b/tools/singularity/README.md
index 4541ce285b..84b26bc911 100644
--- a/tools/singularity/README.md
+++ b/tools/singularity/README.md
@@ -25,4 +25,6 @@ make
 | Currently available: |     |
 | --- | --- |
 | centos7.def | CentOS 7.x with EPEL enabled |
+| centos8.def | CentOS 8.x with EPEL enabled |
+| ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI |
 | ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI |
diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def
index c11357483b..8160105524 100644
--- a/tools/singularity/centos7.def
+++ b/tools/singularity/centos7.def
@@ -4,7 +4,7 @@ From: centos:7
 %post
 	yum -y install epel-release
         yum -y update
-	yum -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi make cmake cmake3 patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant
+	yum -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi make cmake cmake3 ninja-build patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant
 
 %labels
 	Author akohlmey
diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def
new file mode 100644
index 0000000000..6f006b3092
--- /dev/null
+++ b/tools/singularity/centos8.def
@@ -0,0 +1,14 @@
+BootStrap: docker
+From: centos:8
+
+%post
+	dnf -y install epel-release
+        dnf -y update
+	dnf -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb make cmake patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel enchant platform-python-devel python3-virtualenv valgrind openblas
+
+#No match for argument: valgrind-openmpi
+#No match for argument: ninja-build
+#No match for argument: eigen3-devel
+
+%labels
+	Author akohlmey
diff --git a/tools/singularity/ubuntu16.04.def b/tools/singularity/ubuntu16.04.def
new file mode 100644
index 0000000000..2f7841bd4a
--- /dev/null
+++ b/tools/singularity/ubuntu16.04.def
@@ -0,0 +1,9 @@
+BootStrap: docker
+From: ubuntu:16.04
+
+%post
+	apt-get update -y
+	env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake cmake-curses-gui ninja-build git ccache gcc g++ gfortran libfftw3-dev libjpeg-dev libpng12-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox
+
+%labels
+	Author akohlmey
diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def
index 46e3851d4f..c87daa8de5 100644
--- a/tools/singularity/ubuntu18.04.def
+++ b/tools/singularity/ubuntu18.04.def
@@ -3,7 +3,7 @@ From: ubuntu:18.04
 
 %post
 	apt-get update -y
-	env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake git gcc g++ gfortran libfftw3-dev libjpeg-dev libpng-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox ccache voro++-dev
+	env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake cmake-curses-gui ninja-build git ccache gcc g++ gfortran libfftw3-dev libjpeg-dev libpng-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox voro++-dev
 
 %labels
 	Author akohlmey

From 054766a380c53b6fbf3412890ceb57443d94bceb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 21 Oct 2019 14:54:30 +0200
Subject: [PATCH 236/237] include info about ready-to-use images uploaded to
 the singularity library

---
 tools/singularity/README.md | 22 +++++++++++++++++++++-
 1 file changed, 21 insertions(+), 1 deletion(-)

diff --git a/tools/singularity/README.md b/tools/singularity/README.md
index 84b26bc911..d316e629f3 100644
--- a/tools/singularity/README.md
+++ b/tools/singularity/README.md
@@ -9,7 +9,13 @@ your development workstation, e.g. when bugs are reported that can only
 be reproduced on a specific OS or with specific (mostly older) versions
 of tools, compilers, or libraries.
 
-Here is a workflow for testing a compilation of LAMMPS with a CentOS 7.x container.
+Ready-to-use container images built from these definition files are
+occasionally uploaded to the container library at sylabs.io. They
+can be found here: https://cloud.sylabs.io/library/lammps/default/lammps_development#
+and will be signed with the key fingerprint: EEA103764C6C633EDC8AC428D9B44E93BF0C375A
+
+Here is a workflow for testing a compilation of LAMMPS with a locally
+built CentOS 7.x singularity container.
 
 ```
 cd some/work/directory
@@ -22,6 +28,20 @@ cmake -C ../cmake/presets/most.cmake -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c+
 make
 ```
 
+And here is the equivalent workflow for testing a compilation of LAMMPS
+using a pre-built Ubuntu 18.04LTS singularity container.
+
+```
+cd some/work/directory
+git clone --depth 500  git://github.com/lammps/lammps.git lammps
+mkdir build-ubuntu18
+cd build-ubuntu18
+singularity pull library://lammps/default/lammps_development:ubuntu18.04
+singularity shell lammps_development_ubuntu18.04.sif
+cmake -C ../cmake/presets/most.cmake ../cmake
+make
+```
+
 | Currently available: |     |
 | --- | --- |
 | centos7.def | CentOS 7.x with EPEL enabled |

From 648799ef5e674800cf5b5c0db42b68dc8aee5c5c Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 22 Oct 2019 11:19:55 -0400
Subject: [PATCH 237/237] Add PowerTools repo for CentOS8 Singularity
 definition

Some packages were moved into a PowerTools repo in RHEL8/CentOS8.
---
 tools/singularity/centos8.def | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def
index 6f006b3092..b48979cab1 100644
--- a/tools/singularity/centos8.def
+++ b/tools/singularity/centos8.def
@@ -2,13 +2,12 @@ BootStrap: docker
 From: centos:8
 
 %post
-	dnf -y install epel-release
+	dnf -y install epel-release dnf-utils
+        dnf config-manager --set-enabled PowerTools
         dnf -y update
-	dnf -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb make cmake patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel enchant platform-python-devel python3-virtualenv valgrind openblas
+	dnf -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb make cmake patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel enchant platform-python-devel python3-virtualenv valgrind openblas ninja-build eigen3-devel
 
 #No match for argument: valgrind-openmpi
-#No match for argument: ninja-build
-#No match for argument: eigen3-devel
 
 %labels
 	Author akohlmey