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 001/165] 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 002/165] 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 003/165] 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 004/165] 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 005/165] 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 006/165] 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 007/165] 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 008/165] 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 009/165] 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 010/165] 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 011/165] 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 012/165] 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 013/165] 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 014/165] 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 015/165] 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 016/165] 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 017/165] 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 018/165] 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 019/165] 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 020/165] 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 021/165] 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 022/165] 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 023/165] 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 024/165] 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 025/165] 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 026/165] 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 027/165] 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 028/165] 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 029/165] 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 030/165] 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 031/165] 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 032/165] 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 033/165] 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 034/165] 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 035/165] 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 036/165] 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 037/165] 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 038/165] 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 039/165] 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 040/165] 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 041/165] 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 042/165] 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 043/165] 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 044/165] 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 045/165] 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 046/165] 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
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+     73     73      1      0.0000000     10.7150000      2.6790000      2.6790000
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+     98     98      1      0.0000000     10.7150000     24.1090000      8.0360000
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+    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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+    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 047/165] 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
+    737    737      1      0.0000000     10.7150000     16.0730000     26.7880000
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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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+    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
+    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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+    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
+    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
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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 048/165] 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 049/165] 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 050/165] 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 051/165] 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 052/165] 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 053/165] 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 054/165] 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 055/165] 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 056/165] 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 
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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 057/165] 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 058/165] 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 059/165] 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 060/165] 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 061/165] 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 062/165] 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 063/165] 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
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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
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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 064/165] 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 065/165] 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 066/165] 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 067/165] 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 068/165] 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 069/165] 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 070/165] 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 071/165] 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 072/165] 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 073/165] 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 074/165] 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 075/165] 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 076/165] 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 077/165] 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 078/165] 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 079/165] 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 080/165] 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 081/165] 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 082/165] 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 083/165] 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 084/165] 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 085/165] 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 086/165] 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 087/165] 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 088/165] 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 089/165] 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 090/165] 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 091/165] 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 092/165] 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 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 093/165] 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 094/165] 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 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 095/165] 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 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 096/165] 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 097/165] 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 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 098/165] 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 099/165] 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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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 100/165] 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 101/165] 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 102/165] 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 103/165] 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 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 104/165] 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
index 6943609f33f30f3ab2fbfd5dc4bcf4a904c9d30b..0000000000000000000000000000000000000000
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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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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 105/165] 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 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 106/165] 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 107/165] 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 108/165] 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 109/165] 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 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 110/165] 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 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 111/165] 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 112/165] 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
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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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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 113/165] 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 114/165] 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 115/165] 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 116/165] 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 117/165] 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 118/165] 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 119/165] 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 120/165] 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 121/165] 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 122/165] 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 123/165] 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 124/165] 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 125/165] 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 126/165] 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 127/165] 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 128/165] 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 129/165] 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 130/165] 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 131/165] 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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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 132/165] 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 133/165] 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 134/165] 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 135/165] 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 136/165] 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 137/165] 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 138/165] 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 139/165] 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 140/165] 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 141/165] 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 142/165] 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 143/165] 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 144/165] 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 145/165] 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 146/165] 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 14933958f78d0e1fc174931349fba64b060e97fa Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 30 Sep 2019 14:55:33 +0000
Subject: [PATCH 147/165] 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 148/165] 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 149/165] 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 150/165] 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 151/165] 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 152/165] 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 153/165] 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 154/165] 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 155/165] 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 156/165] 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 157/165] 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 158/165] 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 159/165] 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 160/165] 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 161/165] 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 162/165] 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 163/165] 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 164/165] 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 165/165] 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