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 001/192] 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 002/192] 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 003/192] 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 004/192] 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 005/192] 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 006/192] 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 007/192] 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 008/192] 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 009/192] 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 010/192] 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 011/192] 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 012/192] 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 013/192] 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 014/192] 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 015/192] 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 016/192] 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 017/192] 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 018/192] 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 019/192] 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 020/192] 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 021/192] 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 022/192] 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 023/192] 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 024/192] 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 025/192] 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 026/192] 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 027/192] 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 028/192] 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 029/192] 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 030/192] 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 031/192] 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 032/192] 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 033/192] 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 034/192] 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 035/192] 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 036/192] 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 037/192] 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 038/192] 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 039/192] 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 040/192] 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 041/192] 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 042/192] 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 043/192] 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 044/192] 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 045/192] 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 046/192] 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
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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
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+    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 047/192] 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
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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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+    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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+    796    796      1      0.0000000     21.4310000      5.3580000     21.4310000
+    797    797      1      0.0000000     21.4310000      5.3580000     26.7880000
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+    799    799      1      0.0000000     21.4310000     10.7150000      5.3580000
+    800    800      1      0.0000000     21.4310000     10.7150000     10.7150000
+    801    801      1      0.0000000     21.4310000     10.7150000     16.0730000
+    802    802      1      0.0000000     21.4310000     10.7150000     21.4310000
+    803    803      1      0.0000000     21.4310000     10.7150000     26.7880000
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+    805    805      1      0.0000000     21.4310000     16.0730000      5.3580000
+    806    806      1      0.0000000     21.4310000     16.0730000     10.7150000
+    807    807      1      0.0000000     21.4310000     16.0730000     16.0730000
+    808    808      1      0.0000000     21.4310000     16.0730000     21.4310000
+    809    809      1      0.0000000     21.4310000     16.0730000     26.7880000
+    810    810      1      0.0000000     21.4310000     16.0730000     32.1460000
+    811    811      1      0.0000000     21.4310000     21.4310000      5.3580000
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+    813    813      1      0.0000000     21.4310000     21.4310000     16.0730000
+    814    814      1      0.0000000     21.4310000     21.4310000     21.4310000
+    815    815      1      0.0000000     21.4310000     21.4310000     26.7880000
+    816    816      1      0.0000000     21.4310000     21.4310000     32.1460000
+    817    817      1      0.0000000     21.4310000     26.7880000      5.3580000
+    818    818      1      0.0000000     21.4310000     26.7880000     10.7150000
+    819    819      1      0.0000000     21.4310000     26.7880000     16.0730000
+    820    820      1      0.0000000     21.4310000     26.7880000     21.4310000
+    821    821      1      0.0000000     21.4310000     26.7880000     26.7880000
+    822    822      1      0.0000000     21.4310000     26.7880000     32.1460000
+    823    823      1      0.0000000     21.4310000     32.1460000      5.3580000
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+    825    825      1      0.0000000     21.4310000     32.1460000     16.0730000
+    826    826      1      0.0000000     21.4310000     32.1460000     21.4310000
+    827    827      1      0.0000000     21.4310000     32.1460000     26.7880000
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+    829    829      1      0.0000000     26.7880000      5.3580000      5.3580000
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+    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 048/192] 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 049/192] 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 050/192] 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 051/192] 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 052/192] 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 053/192] 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 054/192] 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 055/192] 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 056/192] recent change to gjf tally (not working)

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

diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon
deleted file mode 100644
index 8dda569157..0000000000
--- a/examples/gjf/out.argon
+++ /dev/null
@@ -1,249 +0,0 @@
-LAMMPS (1 Feb 2019)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
-  using 1 OpenMP thread(s) per MPI task
-Reading data file ...
-  orthogonal box = (0 0 0) to (32.146 32.146 32.146)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  864 atoms
-Finding 1-2 1-3 1-4 neighbors ...
-  special bond factors lj:   0          0          0         
-  special bond factors coul: 0          0          0         
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-Setting up the ensembles
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-WARNING: Careful, tally is untested (src/fix_langevin.cpp:145)
-Doing Molecular dynamics
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.94072
-  ghost atom cutoff = 6.94072
-  binsize = 3.47036, bins = 10 10 10
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cubic, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : metal
-  Current step  : 0
-  Time step     : 0.12
-Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes
-Time Temp PotEng TotEng Press Volume CPU 
-           0           10   -56.207655    -55.09214    33.340921    33218.561            0 
-          24    10.156356   -55.092888   -53.959932    339.40964    33218.561  0.082175482 
-          48    9.6121006    -55.07262   -54.000376    344.56765    33218.561   0.19529325 
-          72    9.8187467    -55.16687   -54.071574    318.85979    33218.561   0.29643488 
-          96    9.5421385   -55.151229   -54.086789     322.8842    33218.561   0.38801357 
-         120    10.295035    -55.12919   -53.980763    332.00171    33218.561   0.47607262 
-         144    10.331608    -55.09907   -53.946563    339.28896    33218.561   0.57389224 
-         168    10.154698   -55.058246   -53.925475    349.03253    33218.561   0.65481471 
-         192     9.858198   -55.127583   -54.027886    330.09298    33218.561   0.74437734 
-         216    9.6658918    -55.10812   -54.029875    334.28383    33218.561    0.8278495 
-         240    9.6801591   -55.102386    -54.02255    336.27242    33218.561   0.91167379 
-         264    10.685658   -55.046238   -53.854237     355.0448    33218.561    1.0023789 
-         288    10.387727    -55.08427   -53.925504    343.87247    33218.561    1.0960371 
-         312    10.231132   -55.120428    -53.97913    333.22463    33218.561    1.2382998 
-         336     10.20896   -55.075142   -53.936317    344.88438    33218.561    1.3420489 
-         360    9.7876538   -55.165008    -54.07318    319.14962    33218.561      1.42782 
-         384    9.9872551    -55.13881   -54.024717    327.82471    33218.561    1.5417666 
-         408    9.5362734   -55.063733   -53.999947    346.50545    33218.561    1.6328366 
-         432    10.262638   -55.126608   -53.981796    332.16342    33218.561    1.7242996 
-         456    9.9228239   -55.122119   -54.015214    332.26261    33218.561    1.8124888 
-         480    9.7026324    -55.17057   -54.088227    317.84818    33218.561     1.900233 
-         504    10.028762   -55.082465   -53.963741    343.04257    33218.561     1.989605 
-         528    9.8227851   -55.121222   -54.025476    332.42857    33218.561    2.0708802 
-         552    10.208672   -55.100242   -53.961449    338.68109    33218.561    2.1527217 
-         576    10.180849   -55.124065   -53.988376    331.29516    33218.561     2.238126 
-         600    9.6467252   -55.119533   -54.043427    332.43109    33218.561     2.323443 
-         624    10.041885   -55.173802   -54.053614    318.48579    33218.561    2.4046151 
-         648    10.151597   -55.111725   -53.979299    334.66227    33218.561    2.4902161 
-         672    9.7719111   -55.060111   -53.970039    348.55249    33218.561    2.5800372 
-         696    10.476688   -55.088109   -53.919419    342.94922    33218.561    2.6731395 
-         720    10.517805   -55.113604   -53.940327    335.47342    33218.561     2.760651 
-         744    10.006466   -55.045085   -53.928848    353.53813    33218.561    2.8537894 
-         768    10.201492   -55.081598   -53.943606     343.3206    33218.561    2.9404115 
-         792    10.117738   -55.077806   -53.949157    345.31093    33218.561     3.030765 
-         816    10.362288    -55.11635   -53.960421     333.9045    33218.561    3.1177356 
-         840    10.204164   -55.097619   -53.959329    338.82717    33218.561    3.2091886 
-         864    10.147722   -55.101372   -53.969378    338.19682    33218.561    3.3003742 
-         888    9.9265037   -55.111394   -54.004077    334.08116    33218.561     3.395341 
-         912    10.206403   -55.132181   -53.993642    328.89904    33218.561    3.4882881 
-         936     10.28639   -55.093317   -53.945855    340.61244    33218.561    3.5764735 
-         960    9.8028822   -55.078802   -53.985276     343.5904    33218.561    3.7056267 
-         984    10.492755   -55.121321   -53.950839    334.62697    33218.561    3.8055611 
-        1008    10.621569   -55.088588   -53.903736    343.33166    33218.561    3.9144807 
-        1032    10.006729   -55.113459   -53.997193    334.43025    33218.561    4.0189888 
-        1056    10.099853   -55.068035   -53.941381    347.42158    33218.561    4.1391664 
-        1080    10.254232   -55.066685    -53.92281    347.15777    33218.561    4.2443953 
-        1104    9.9495142    -55.13686   -54.026977    327.63107    33218.561    4.3368342 
-        1128    10.377108    -55.08846   -53.930878    344.13083    33218.561    4.4287748 
-        1152    10.036981   -55.114643   -53.995003    334.88053    33218.561     4.526868 
-        1176    10.144779   -55.097125   -53.965459      339.698    33218.561    4.6614049 
-        1200    10.075844    -55.14695   -54.022974    326.05911    33218.561     4.799835 
-        1224    10.183695   -55.121716    -53.98571    332.75772    33218.561    4.8908897 
-        1248    10.581369   -55.027954   -53.847587    359.06251    33218.561    4.9839788 
-        1272    10.158269   -55.105173   -53.972003    337.52964    33218.561    5.0918646 
-        1296    9.8776072   -55.064085   -53.962223    347.15648    33218.561    5.2291209 
-        1320     10.38161   -55.118366   -53.960282    335.17767    33218.561    5.3570446 
-        1344    9.9528146   -55.141937   -54.031685    326.27117    33218.561    5.4584705 
-        1368    9.8024326   -55.117808   -54.024332    332.99835    33218.561    5.5557818 
-        1392     10.35447   -55.110235   -53.955179    336.80412    33218.561    5.6467392 
-        1416    10.199061   -55.105641    -53.96792    337.36785    33218.561    5.7476527 
-        1440    9.6868779   -55.087316    -54.00673     340.9166    33218.561    5.8432207 
-        1464    10.093238   -55.049436    -53.92352    352.27563    33218.561    5.9471521 
-        1488    9.7578808   -55.123935   -54.035429    329.93926    33218.561    6.0495014 
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diff --git a/examples/gjf/trajectory.0.dcd b/examples/gjf/trajectory.0.dcd
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zGx=n!l;~|PxXE!TEmnsNa+JSaYfBGysf7IMib8UW4?B=6pH83b*iJI`LaF#H8;6rK
zLNSz_=E)j719)~qru*Ar@2d@H=a`7ef%NE2GU4FESb0=rjn-#;;Ow4={+`Th&LU5@
zHd5{_vO%99AFd@5(6b#KJ>>rU_eDuI`KBw|0}&dZh;a$oP`oi>L&OPb{mmY$-;m2=
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zUbLjA*kPQjAN#`-Vc8)Y!Do#~nHVW<R?O9{?+Y7!0-g?{H;}x~+o{pwx55U?YWreo
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z9C@xWEy*R#GGcgmtUQjl#l|{*So1Ie`+AcznruXmFDGT_7v^8jA=h&-0aq?$VIV)x
zP48oJ|FjK8P4ht+xzSNKbKpTfD`z|NyZ4bdyvbbMA@pYYXW`Hh6FR%c$mh@2^c4DI
zbO?J4BeM|9>pbvYv@F=h`+Lt1e|od#{UjTg_Lx|kkCA(scDQ?B12RGq@xYC|LVFYL
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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
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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 057/192] 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 058/192] 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 059/192] 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 060/192] 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 061/192] 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 13f4fe186be64b10ed387f716dcf6cfb91a904c7 Mon Sep 17 00:00:00 2001
From: casievers <casievers@ucdavis.edu>
Date: Wed, 24 Jul 2019 16:30:02 -0700
Subject: [PATCH 062/192] 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 063/192] 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 064/192] 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 065/192] 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 066/192] 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 067/192] 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 068/192] 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 069/192] 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 070/192] 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 071/192] 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 072/192] 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 073/192] 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 074/192] 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
-
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-    829    829      1      0.0000000     26.7880000      5.3580000      5.3580000
-    830    830      1      0.0000000     26.7880000      5.3580000     10.7150000
-    831    831      1      0.0000000     26.7880000      5.3580000     16.0730000
-    832    832      1      0.0000000     26.7880000      5.3580000     21.4310000
-    833    833      1      0.0000000     26.7880000      5.3580000     26.7880000
-    834    834      1      0.0000000     26.7880000      5.3580000     32.1460000
-    835    835      1      0.0000000     26.7880000     10.7150000      5.3580000
-    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 075/192] 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 076/192] 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 077/192] 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 c71e869a33cdec0c855763a0ce60928cf1149975 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Wed, 21 Aug 2019 14:02:34 +0000
Subject: [PATCH 078/192] 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 079/192] 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 080/192] 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 081/192] 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 082/192] 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 083/192] fix gjf on site velocity

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

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

From ed02c25cfc6ced2c8a2b50341c3875d0e9eaa969 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 22 Aug 2019 22:36:48 -0600
Subject: [PATCH 084/192] bond/react: bug in 'max_rxn' option

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

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

From 8b7c0e13b3596cae14b5e5ef657a8ca46c6db424 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-036-025.ucdavis.edu>
Date: Fri, 23 Aug 2019 18:34:43 -0700
Subject: [PATCH 085/192] 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 086/192] Commit JT 082719 - correcting min_modify.txt

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

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

From c981dd7cf4999ff9e1f01ed76c8c0375e8f93545 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 31 Aug 2019 22:51:06 -0600
Subject: [PATCH 087/192] another one-liner: incorrect string assigment

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

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

From 86c21264b951b64713125f77767f1d74c19b87de Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 1 Sep 2019 23:09:01 -0600
Subject: [PATCH 088/192] correct string assignment, take 2

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

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

From 50af20d194ee86de6f873ab48493d81c72d79389 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 1 Sep 2019 23:31:31 -0600
Subject: [PATCH 089/192] bond/react: remember reaction counts

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

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

From 21699b89e0ac20f1c6380c99b59456ad4a3e0f70 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Wed, 4 Sep 2019 15:26:10 -0700
Subject: [PATCH 090/192] python tool to reorder replica traj

---
 doc/src/Tools.txt                  |   18 +-
 tools/replica/README.md            |   86 +
 tools/replica/example/data.peptide | 6531 ++++++++++++++++++++++++++++
 tools/replica/example/in.peptide   |   50 +
 tools/replica/example/parse_ene.py |   30 +
 tools/replica/example/run.sh       |   10 +
 tools/replica/example/temps.txt    |    1 +
 tools/replica/reorder_remd_traj.py |  571 +++
 8 files changed, 7296 insertions(+), 1 deletion(-)
 create mode 100644 tools/replica/README.md
 create mode 100644 tools/replica/example/data.peptide
 create mode 100644 tools/replica/example/in.peptide
 create mode 100644 tools/replica/example/parse_ene.py
 create mode 100755 tools/replica/example/run.sh
 create mode 100644 tools/replica/example/temps.txt
 create mode 100644 tools/replica/reorder_remd_traj.py

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index eb7b6d81b8..fcbafdaf7e 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -78,7 +78,8 @@ Post-processing tools :h3
 "reax"_#reax_tool,
 "smd"_#smd,
 "spin"_#spin,
-"xmgrace"_#xmgrace :tb(c=6,ea=c,a=l)
+"xmgrace"_#xmgrace,
+"replica"_#replica :tb(c=6,ea=c,a=l)
 
 Miscellaneous tools :h3
 
@@ -549,3 +550,18 @@ simulation.
 See the README file for details.
 
 These files were provided by Vikas Varshney (vv0210 at gmail.com)
+
+:line
+
+replica tool :h4,link(replica)
+
+The tools/replica directory contains the reorder_remd_traj python script which
+can be used to reorder the replica trajectories (resulting from the use of the 
+temper command) according to temperature. This will produce discontinuous
+trajectories with all frames at the same temperature in each trajectory.
+Additional options can be used to calculate the canonical configurational
+log-weight for each frame at each temperature using the pymbar package. See
+the README.md file for further details. Try out the peptide example provided.
+
+This tool was written by Tanmoy Sanyal, 
+while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
diff --git a/tools/replica/README.md b/tools/replica/README.md
new file mode 100644
index 0000000000..9205d962b2
--- /dev/null
+++ b/tools/replica/README.md
@@ -0,0 +1,86 @@
+## reorder_remd_traj
+
+LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories (implemented using the temper command) are arranged by replica, i.e., each trajectory is a continuous replica that records all the ups and downs in temperature. However, often the requirement is  that trajectories be continuous in temperature. This requires the LAMMPS REMD trajectories to be re-ordered, which LAMMPS does not do automatically. (see the discussion [here](https://lammps.sandia.gov/threads/msg60440.html)). The reorderLAMMPSREMD tool does exactly this in parallel (using MPI)
+
+(Protein folding trajectories in [Sanyal, Mittal and Shell, JPC, 2019, 151(4), 044111](https://aip.scitation.org/doi/abs/10.1063/1.5108761) were ordered in temperature space using this tool)
+
+#### Author
+
+Tanmoy Sanyal, Shell lab, UC Santa Barbara
+
+(currently at UC San Francisco)
+
+email: tanmoy dot 7989 at gmail.com
+
+#### Features
+
+- reorder LAMMPS REMD trajectories by temperature keeping only desired frames.
+  Note: this only handles LAMMPS format trajectories (i.e., lammpstrj format)
+  Trajectories can be gzipped or bz2-compressed. The trajectories are assumed to
+  be named as \<prefix>\.%d.lammpstrj[.gz or .bz2]
+
+- (optionally) calculate configurational weights for each frame at each
+  temperature if potential energies are supplied (only implemented for the canonical (NVT) ensemble)
+
+#### Dependencies
+
+[`mpi4py`](https://mpi4py.readthedocs.io/en/stable/)  
+[`pymbar`](https://pymbar.readthedocs.io/en/master/) (for getting configurational weights)  
+[`tqdm`](https://github.com/tqdm/tqdm) (for printing pretty progress bars)  
+[`StringIO`](https://docs.python.org/2/library/stringio.html) (or [`io`](https://docs.python.org/3/library/io.html) if in Python 3.x)
+
+#### Example
+
+###### REMD Simulation specs 
+Suppose you ran a REMD simulation for the peptide example using the CHARMM forcefield (see lammps/examples/peptide) in Lammps with the following settings:
+
+- number of replicas = 16
+- temperatures used (in K): 200 209 219 230 241 252 264 276 289 303 317 332 348 365 382 400 (i.e., exponentially distributed in the range 270-400 K)
+- timestep = 2 fs
+- total number of timesteps simulated using temper = 2000 (i.e. 4 ps)
+- swap frequency = temperatures swapped after every this many steps = `ns` = 10 (i.e. 20 fs)
+- write frequency = trajectory frame written to disk after this many steps (using the dump command) = `nw` = 20 (i.e. 40 fs)
+
+###### LAMMPS output
+So, when the dust settles,
+
+- You'll have 16 replica trajectories. For this tool to work, each replica traj must be named: `<prefix>.<n>.lammpstrj[.gz or .bz2]`, where,
+  - `prefix` = some common prefix for all your trajectories and (say it is called "peptide")` 
+  - `n` = replica number (0-15 in this case). Note: trajectories **must be in default LAMMPS format **(so stuff like dcd won't work)
+
+- You will also have a master LAMMPS log file (`logfn`) that contains the swap history of all the replicas
+  (for more details see [here](https://lammps.sandia.gov/doc/temper.html). Assume that this is called `log.peptide`
+
+- Further you must have a txt file that numpy can read which stores all the temperature values (say this is called `temps.txt`)
+
+######  Your desired output
+- The total number of timesteps you want consider as production (i.e. after equilbration)  = 1000 (i.e. last 2 ps)
+
+- Reordered trajectories at temperatures 200 K, 276 K, 400 K
+
+- Configurational log-weight calculation (using [`pymbar`](https://github.com/choderalab/pymbar)). Here, this is limited to the canonical (NVT) ensemble **and without biasing restraints** in your simulation. To do this you'd need to have a file (say called `ene.dat`) that stores a 2D  (K X N) array of total potential energies, where,
+
+  - K = total number of replicas = 16, and N = total number of frames in each replica trajectory (= 1000 / 20 = 50 in this case) 
+
+  - `ene[k,n]` = energy from n-th frame of k-th replica.
+
+###### Using the tool (description of the workflow)
+Assume you have 16 processors at your disposal. When you run the following:
+
+```bash
+mpirun -np 16 python reorder_remd_traj.py peptide -logfn log.peptide -tfn temps.txt -ns 10 -nw 20 -np 1000 -ot 200 276 400 -logw -e ene.peptide -od ./output
+```
+
+1. First the temperature swap history file (`log.peptide` in this case) is read. This is done on one processor since it is usually fast.
+2. Then the (compressed or otherwise) LAMMPS replica trajectories are read in parallel. So if you have less processors than replicas at this stage, it'll be slower.
+3. Then using the frame ordering generated in (1), trajectory frames read in (2) are re-ordered and written to disk in parallel. Each processor writes one trajectory. So, If you request reordered trajectories for less temperatures (3 in this case) than the total number of temperatures (16), then 16-3 = 13 processors will be retired.
+4. If you have further requested configurational log-weight calculation, then they will be done on a single processor since pymbar is pretty fast.
+5. Finally you will have 3 LAMMPS trajectories of the form ``peptide.<temp>.lammpstrj.gz`` each with 1000 / 20 = 50 frames,  where `<temp>` = 200, 276, 400. If you request reordering at a temperature like say 280 K which is not present in the supplied temp schedule (as written in `temps.txt`), the closest temperature (276 K) will be chosen.
+
+For more details, use the help menu generated by the tool by using:
+python reorder_remd_traj.py -h
+
+###### Caveats
+- This tool crawls through the replica trajectories and creates index files that are hidden. These are called .byteind_`<replicanum>'.gz files. You may delete these if you want, but subsequent replica reads will be slow in that case.
+
+- When writing trajectories to disk, the trajectories are first written to a buffer in memory, and then finally dumped all-at-once to the disk. While this makes the tool very fast, it can cause out-of-memory errors for very large trajectories. A useful feature might be to write to the buffer in batches and emptying to disk when some (predefined) max-buffer-size is exceeded.
diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
new file mode 100644
index 0000000000..f9dfb6e485
--- /dev/null
+++ b/tools/replica/example/data.peptide
@@ -0,0 +1,6531 @@
+LAMMPS Description
+ 
+        2004  atoms
+        1365  bonds
+         786  angles
+         207  dihedrals
+          12  impropers
+ 
+          14  atom types
+          18  bond types
+          31  angle types
+          21  dihedral types
+           2  improper types
+ 
+ 36.840194 64.211560 xlo xhi
+ 41.013691 68.385058 ylo yhi
+ 29.768095 57.139462 zlo zhi
+ 
+Masses
+ 
+  1 12.0110
+  2 12.0110
+  3 15.9990
+  4  1.0080
+  5 14.0070
+  6 12.0110
+  7 12.0110
+  8 12.0110
+  9 15.9990
+ 10  1.0080
+ 11  1.0080
+ 12 32.0660
+ 13 16.0000
+ 14  1.0100
+ 
+Pair Coeffs
+ 
+  1    0.110000    3.563595    0.110000    3.563595
+  2    0.080000    3.670503    0.010000    3.385415
+  3    0.120000    3.029056    0.120000    2.494516
+  4    0.022000    2.351973    0.022000    2.351973
+  5    0.200000    3.296325    0.200000    2.761786
+  6    0.020000    4.053589    0.010000    3.385415
+  7    0.055000    3.875410    0.010000    3.385415
+  8    0.070000    3.550053    0.070000    3.550053
+  9    0.152100    3.153782    0.152100    3.153782
+ 10    0.046000    0.400014    0.046000    0.400014
+ 11    0.030000    2.420037    0.030000    2.420037
+ 12    0.450000    3.563595    0.450000    3.563595
+ 13    0.152100    3.150570    0.152100    3.150570
+ 14    0.046000    0.400014    0.046000    0.400014
+ 
+Bond Coeffs
+ 
+  1  249.999999    1.490000
+  2  620.000001    1.230000
+  3  370.000000    1.345000
+  4  322.000001    1.111000
+  5  319.999999    1.430000
+  6  440.000000    0.997000
+  7  222.500001    1.538000
+  8  330.000001    1.080000
+  9  230.000000    1.490000
+ 10  309.000001    1.111000
+ 11  305.000000    1.375000
+ 12  340.000001    1.080000
+ 13  334.300000    1.411000
+ 14  545.000001    0.960000
+ 15  222.500001    1.530000
+ 16  198.000000    1.818000
+ 17  239.999999    1.816000
+ 18  450.000000    0.957200
+ 
+Angle Coeffs
+ 
+  1   33.000000  109.500000   30.000000    2.163000
+  2   50.000000  120.000000    0.000000    0.000000
+  3   34.000000  123.000000    0.000000    0.000000
+  4   80.000000  121.000000    0.000000    0.000000
+  5   80.000000  116.500000    0.000000    0.000000
+  6   80.000000  122.500000    0.000000    0.000000
+  7   35.500000  108.400000    5.400000    1.802000
+  8   50.000000  107.000000    0.000000    0.000000
+  9   70.000000  113.500000    0.000000    0.000000
+ 10   48.000000  108.000000    0.000000    0.000000
+ 11   35.000000  117.000000    0.000000    0.000000
+ 12   51.800000  107.500000    0.000000    0.000000
+ 13   33.430000  110.100000   22.530000    2.179000
+ 14   52.000000  108.000000    0.000000    0.000000
+ 15   50.000000  109.500000    0.000000    0.000000
+ 16   35.000000  111.000000    0.000000    0.000000
+ 17   45.800000  122.300000    0.000000    0.000000
+ 18   49.300000  107.500000    0.000000    0.000000
+ 19   40.000000  120.000000   35.000000    2.416200
+ 20   30.000000  120.000000   22.000000    2.152500
+ 21   45.200000  120.000000    0.000000    0.000000
+ 22   65.000000  108.000000    0.000000    0.000000
+ 23   35.500000  109.000000    5.400000    1.802000
+ 24   36.000000  115.000000    0.000000    0.000000
+ 25   58.350000  113.500000   11.160000    2.561000
+ 26   58.000000  114.500000    0.000000    0.000000
+ 27   26.500000  110.100000   22.530000    2.179000
+ 28   34.000000   95.000000    0.000000    0.000000
+ 29   46.100000  111.300000    0.000000    0.000000
+ 30   51.500000  109.500000    0.000000    0.000000
+ 31   55.000000  104.520000    0.000000    0.000000
+ 
+Dihedral Coeffs
+ 
+  1    0.200000   1 180    1.000000
+  2    1.800000   1   0    1.000000
+  3    0.000000   1   0    1.000000
+  4    1.600000   1   0    0.500000
+  5    2.500000   2 180    0.500000
+  6    2.500000   2 180    1.000000
+  7    0.600000   1   0    1.000000
+  8    0.200000   3   0    1.000000
+  9    0.230000   2 180    1.000000
+ 10    0.040000   3   0    1.000000
+ 11    1.400000   1   0    1.000000
+ 12    3.100000   2 180    1.000000
+ 13    4.200000   2 180    1.000000
+ 14    3.100000   2 180    0.500000
+ 15    0.990000   2 180    1.000000
+ 16    2.400000   2 180    1.000000
+ 17    0.195000   3   0    1.000000
+ 18    0.240000   1 180    0.500000
+ 19    0.370000   3   0    0.500000
+ 20    0.280000   3   0    1.000000
+ 21    0.010000   3   0    1.000000
+ 
+Improper Coeffs
+ 
+  1  120.000000    0.000000
+  2   20.000000    0.000000
+ 
+Atoms
+ 
+      1      1   1   0.510  43.99993  58.52678  36.78550   0   0   0
+      2      1   2  -0.270  45.10395  58.23499  35.86693   0   0   0
+      3      1   3  -0.510  43.81519  59.54928  37.43995   0   0   0
+      4      1   4   0.090  45.71714  57.34797  36.13434   0   0   0
+      5      1   4   0.090  45.72261  59.13657  35.67007   0   0   0
+      6      1   4   0.090  44.66624  58.09539  34.85538   0   0   0
+      7      1   5  -0.470  43.28193  57.47427  36.91953   0   0   0
+      8      1   6   0.070  42.07157  57.45486  37.62418   0   0   0
+      9      1   1   0.510  42.19985  57.57789  39.12163   0   0   0
+     10      1   3  -0.510  41.88641  58.62251  39.70398   0   0   0
+     11      1   7  -0.180  41.25052  56.15304  37.41811   0   0   0
+     12      1   8   0.000  40.88511  55.94638  35.97460   0   0   0
+     13      1   8  -0.115  41.48305  54.96372  35.11223   0   0   0
+     14      1   8  -0.115  39.74003  56.60996  35.46443   0   0   0
+     15      1   8  -0.115  41.02111  54.75715  33.80764   0   0   0
+     16      1   8  -0.115  39.26180  56.39194  34.12024   0   0   0
+     17      1   8   0.110  39.92330  55.46092  33.27135   0   0   0
+     18      1   9  -0.540  39.48164  55.22919  31.91865   0   0   0
+     19      1  10   0.310  43.60633  56.61693  36.52744   0   0   0
+     20      1   4   0.090  41.49619  58.31145  37.30543   0   0   0
+     21      1   4   0.090  41.88498  55.29476  37.72657   0   0   0
+     22      1   4   0.090  40.30899  56.19690  38.00627   0   0   0
+     23      1  11   0.115  42.31528  54.36176  35.44606   0   0   0
+     24      1  11   0.115  39.26330  57.31216  36.13230   0   0   0
+     25      1  11   0.115  41.62695  54.10606  33.19490   0   0   0
+     26      1  11   0.115  38.42147  56.98236  33.78612   0   0   0
+     27      1  10   0.430  38.78233  55.86217  31.74004   0   0   0
+     28      1   5  -0.470  42.79933  56.56370  39.79000   0   0   0
+     29      1   7  -0.020  42.96709  56.75379  41.28116   0   0   0
+     30      1   1   0.510  43.83019  55.68988  41.92255   0   0   0
+     31      1   3  -0.510  44.98521  55.93104  42.21713   0   0   0
+     32      1  10   0.310  43.13466  55.75696  39.30966   0   0   0
+     33      1   4   0.090  42.04692  56.86721  41.83507   0   0   0
+     34      1   4   0.090  43.52938  57.66324  41.43329   0   0   0
+     35      1   5  -0.470  43.26792  54.43342  42.07043   0   0   0
+     36      1   7  -0.020  43.92411  53.28930  42.63327   0   0   0
+     37      1   1   0.510  43.51012  53.02289  44.10510   0   0   0
+     38      1   3  -0.510  42.35086  53.07863  44.50806   0   0   0
+     39      1  10   0.310  42.28859  54.34993  41.90323   0   0   0
+     40      1   4   0.090  44.98464  53.47473  42.54797   0   0   0
+     41      1   4   0.090  43.49715  52.54787  41.97419   0   0   0
+     42      1   5  -0.470  44.51925  52.64535  44.88133   0   0   0
+     43      1   6   0.070  44.47588  52.35054  46.24397   0   0   0
+     44      1   1   0.510  45.40218  53.34579  46.94730   0   0   0
+     45      1   3  -0.510  45.23520  54.55893  46.92038   0   0   0
+     46      1   7  -0.180  44.77960  50.82831  46.50232   0   0   0
+     47      1   8   0.000  43.72184  49.84551  45.98093   0   0   0
+     48      1   8  -0.115  44.14810  49.00477  44.97195   0   0   0
+     49      1   8  -0.115  42.43499  49.66652  46.53541   0   0   0
+     50      1   8  -0.115  43.26154  48.00434  44.46769   0   0   0
+     51      1   8  -0.115  41.54732  48.79670  45.95416   0   0   0
+     52      1   8  -0.115  41.98220  47.90746  44.95574   0   0   0
+     53      1  10   0.310  45.39510  52.50937  44.42482   0   0   0
+     54      1   4   0.090  43.51312  52.58974  46.67092   0   0   0
+     55      1   4   0.090  44.89709  50.54313  47.56965   0   0   0
+     56      1   4   0.090  45.72096  50.49337  46.01654   0   0   0
+     57      1  11   0.115  45.13573  49.07933  44.54134   0   0   0
+     58      1  11   0.115  42.07869  50.34816  47.29358   0   0   0
+     59      1  11   0.115  43.47793  47.29281  43.68456   0   0   0
+     60      1  11   0.115  40.52625  48.76134  46.30425   0   0   0
+     61      1  11   0.115  41.35446  47.13287  44.54059   0   0   0
+     62      1   5  -0.470  46.41448  52.86278  47.68291   0   0   0
+     63      1   6   0.070  47.25136  53.68184  48.51163   0   0   0
+     64      1   1   0.510  48.33905  54.40097  47.73886   0   0   0
+     65      1   3  -0.510  49.27132  53.85220  47.16549   0   0   0
+     66      1   7  -0.180  47.88329  52.75681  49.60227   0   0   0
+     67      1   7  -0.140  48.82515  53.51102  50.61578   0   0   0
+     68      1  12  -0.090  48.12492  55.00373  51.43039   0   0   0
+     69      1   2  -0.220  47.70783  54.12980  53.04072   0   0   0
+     70      1  10   0.310  46.67199  51.90088  47.73231   0   0   0
+     71      1   4   0.090  46.64593  54.43552  48.99310   0   0   0
+     72      1   4   0.090  48.41361  51.90817  49.11968   0   0   0
+     73      1   4   0.090  47.08748  52.35196  50.26341   0   0   0
+     74      1   4   0.090  49.16067  52.81305  51.41238   0   0   0
+     75      1   4   0.090  49.73705  53.67062  50.00155   0   0   0
+     76      1   4   0.090  47.18593  54.84215  53.71488   0   0   0
+     77      1   4   0.090  48.69939  53.91624  53.49408   0   0   0
+     78      1   4   0.090  47.19749  53.18294  52.76264   0   0   0
+     79      1   5  -0.470  48.34472  55.71775  47.80498   0   0   0
+     80      1   2  -0.110  49.37792  56.51754  47.29492   0   0   0
+     81      1  10   0.310  47.51777  56.11617  48.19410   0   0   0
+     82      1   4   0.090  50.41495  56.13038  47.38980   0   0   0
+     83      1   4   0.090  49.23515  57.51193  47.76940   0   0   0
+     84      1   4   0.090  49.28612  56.52094  46.18773   0   0   0
+     85      2  13  -0.834  52.28049  45.72878  41.48140  -1   0   1
+     86      2  14   0.417  51.97210  46.07066  40.64218  -1   0   1
+     87      2  14   0.417  52.43689  44.79855  41.31868  -1   0   1
+     88      3  13  -0.834  43.84472  45.66062  47.17660  -2  -1  -1
+     89      3  14   0.417  43.42120  44.88337  46.81226  -2  -1  -1
+     90      3  14   0.417  44.31099  46.04907  46.43636  -2  -1  -1
+     91      4  13  -0.834  51.27805  50.25403  54.67397   0   0  -1
+     92      4  14   0.417  50.81295  50.23728  53.83753   0   0  -1
+     93      4  14   0.417  52.00273  49.63953  54.55795   0   0  -1
+     94      5  13  -0.834  44.71976  53.72011  56.43834  -1   0  -1
+     95      5  14   0.417  44.56050  53.84218  55.50241  -1   0  -1
+     96      5  14   0.417  44.91937  52.78829  56.52828  -1   0  -1
+     97      6  13  -0.834  37.07074  62.07204  53.35752  -1  -1  -1
+     98      6  14   0.417  64.17057  61.77089  52.49043  -2  -1  -1
+     99      6  14   0.417  37.90147  62.52273  53.20573  -1  -1  -1
+    100      7  13  -0.834  38.31817  66.10834  49.17406   0  -1   0
+    101      7  14   0.417  37.39300  65.93985  48.99534   0  -1   0
+    102      7  14   0.417  38.36506  66.20528  50.12520   0  -1   0
+    103      8  13  -0.834  60.90915  45.97690  35.53863  -1  -1   1
+    104      8  14   0.417  61.19898  46.87819  35.39745  -1  -1   1
+    105      8  14   0.417  59.98680  45.97855  35.28269  -1  -1   1
+    106      9  13  -0.834  54.33913  64.47210  51.00391  -1  -2   0
+    107      9  14   0.417  54.43191  63.71377  50.42724  -1  -2   0
+    108      9  14   0.417  55.16289  64.94980  50.90662  -1  -2   0
+    109     10  13  -0.834  44.58017  54.03749  53.84708   1   0  -1
+    110     10  14   0.417  43.87040  54.43768  53.34476   1   0  -1
+    111     10  14   0.417  45.02999  53.47261  53.21873   1   0  -1
+    112     11  13  -0.834  45.48693  52.12363  34.38241   0  -1   1
+    113     11  14   0.417  45.46898  52.67450  33.59981   0  -1   1
+    114     11  14   0.417  44.61476  52.22113  34.76457   0  -1   1
+    115     12  13  -0.834  60.15770  61.68799  54.74753   1   0  -2
+    116     12  14   0.417  59.23977  61.46439  54.59378   1   0  -2
+    117     12  14   0.417  60.43785  61.08922  55.43980   1   0  -2
+    118     13  13  -0.834  60.74732  66.72156  42.80906   1  -2   0
+    119     13  14   0.417  60.34713  66.21969  42.09898   1  -2   0
+    120     13  14   0.417  60.92444  66.07344  43.49082   1  -2   0
+    121     14  13  -0.834  60.82245  64.17281  50.54212   0   0   0
+    122     14  14   0.417  61.43571  64.88448  50.35863   0   0   0
+    123     14  14   0.417  60.87804  64.04633  51.48930   0   0   0
+    124     15  13  -0.834  36.92704  63.01353  56.05215   0  -1   0
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+   1981    634  13  -0.834  49.51254  64.46386  53.41539   0  -1  -1
+   1982    634  14   0.417  48.93704  63.81647  53.00803   0  -1  -1
+   1983    634  14   0.417  49.96102  63.98252  54.11066   0  -1  -1
+   1984    635  13  -0.834  49.54405  44.64373  31.53722   1   2   1
+   1985    635  14   0.417  49.17415  44.45447  32.39954   1   2   1
+   1986    635  14   0.417  48.78808  44.87386  30.99705   1   2   1
+   1987    636  13  -0.834  55.54392  65.92737  37.61921   0  -1  -1
+   1988    636  14   0.417  56.11408  65.75233  38.36791   0  -1  -1
+   1989    636  14   0.417  56.12096  66.32174  36.96519   0  -1  -1
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+   2004    641  14   0.417  56.55074  49.75049  48.61854   1   1   1
+ 
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+   1993    0.001919   -0.007389    0.001539
+   1994   -0.002690   -0.003376   -0.009963
+   1995   -0.005006    0.002932   -0.001670
+   1996   -0.003089   -0.005736    0.003689
+   1997    0.010713   -0.027613   -0.023000
+   1998   -0.006878    0.009457    0.006998
+   1999   -0.001817    0.000266   -0.004238
+   2000   -0.010974    0.005190    0.000117
+   2001   -0.008937   -0.003277    0.004337
+   2002   -0.000987   -0.001334   -0.004265
+   2003   -0.022280   -0.011677   -0.018343
+   2004   -0.010076   -0.005729   -0.026032
+ 
+Bonds
+ 
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+   536  31   1253   1252   1254
+   537  31   1256   1255   1257
+   538  31   1259   1258   1260
+   539  31   1262   1261   1263
+   540  31   1265   1264   1266
+   541  31   1268   1267   1269
+   542  31   1271   1270   1272
+   543  31   1274   1273   1275
+   544  31   1277   1276   1278
+   545  31   1280   1279   1281
+   546  31   1283   1282   1284
+   547  31   1286   1285   1287
+   548  31   1289   1288   1290
+   549  31   1292   1291   1293
+   550  31   1295   1294   1296
+   551  31   1298   1297   1299
+   552  31   1301   1300   1302
+   553  31   1304   1303   1305
+   554  31   1307   1306   1308
+   555  31   1310   1309   1311
+   556  31   1313   1312   1314
+   557  31   1316   1315   1317
+   558  31   1319   1318   1320
+   559  31   1322   1321   1323
+   560  31   1325   1324   1326
+   561  31   1328   1327   1329
+   562  31   1331   1330   1332
+   563  31   1334   1333   1335
+   564  31   1337   1336   1338
+   565  31   1340   1339   1341
+   566  31   1343   1342   1344
+   567  31   1346   1345   1347
+   568  31   1349   1348   1350
+   569  31   1352   1351   1353
+   570  31   1355   1354   1356
+   571  31   1358   1357   1359
+   572  31   1361   1360   1362
+   573  31   1364   1363   1365
+   574  31   1367   1366   1368
+   575  31   1370   1369   1371
+   576  31   1373   1372   1374
+   577  31   1376   1375   1377
+   578  31   1379   1378   1380
+   579  31   1382   1381   1383
+   580  31   1385   1384   1386
+   581  31   1388   1387   1389
+   582  31   1391   1390   1392
+   583  31   1394   1393   1395
+   584  31   1397   1396   1398
+   585  31   1400   1399   1401
+   586  31   1403   1402   1404
+   587  31   1406   1405   1407
+   588  31   1409   1408   1410
+   589  31   1412   1411   1413
+   590  31   1415   1414   1416
+   591  31   1418   1417   1419
+   592  31   1421   1420   1422
+   593  31   1424   1423   1425
+   594  31   1427   1426   1428
+   595  31   1430   1429   1431
+   596  31   1433   1432   1434
+   597  31   1436   1435   1437
+   598  31   1439   1438   1440
+   599  31   1442   1441   1443
+   600  31   1445   1444   1446
+   601  31   1448   1447   1449
+   602  31   1451   1450   1452
+   603  31   1454   1453   1455
+   604  31   1457   1456   1458
+   605  31   1460   1459   1461
+   606  31   1463   1462   1464
+   607  31   1466   1465   1467
+   608  31   1469   1468   1470
+   609  31   1472   1471   1473
+   610  31   1475   1474   1476
+   611  31   1478   1477   1479
+   612  31   1481   1480   1482
+   613  31   1484   1483   1485
+   614  31   1487   1486   1488
+   615  31   1490   1489   1491
+   616  31   1493   1492   1494
+   617  31   1496   1495   1497
+   618  31   1499   1498   1500
+   619  31   1502   1501   1503
+   620  31   1505   1504   1506
+   621  31   1508   1507   1509
+   622  31   1511   1510   1512
+   623  31   1514   1513   1515
+   624  31   1517   1516   1518
+   625  31   1520   1519   1521
+   626  31   1523   1522   1524
+   627  31   1526   1525   1527
+   628  31   1529   1528   1530
+   629  31   1532   1531   1533
+   630  31   1535   1534   1536
+   631  31   1538   1537   1539
+   632  31   1541   1540   1542
+   633  31   1544   1543   1545
+   634  31   1547   1546   1548
+   635  31   1550   1549   1551
+   636  31   1553   1552   1554
+   637  31   1556   1555   1557
+   638  31   1559   1558   1560
+   639  31   1562   1561   1563
+   640  31   1565   1564   1566
+   641  31   1568   1567   1569
+   642  31   1571   1570   1572
+   643  31   1574   1573   1575
+   644  31   1577   1576   1578
+   645  31   1580   1579   1581
+   646  31   1583   1582   1584
+   647  31   1586   1585   1587
+   648  31   1589   1588   1590
+   649  31   1592   1591   1593
+   650  31   1595   1594   1596
+   651  31   1598   1597   1599
+   652  31   1601   1600   1602
+   653  31   1604   1603   1605
+   654  31   1607   1606   1608
+   655  31   1610   1609   1611
+   656  31   1613   1612   1614
+   657  31   1616   1615   1617
+   658  31   1619   1618   1620
+   659  31   1622   1621   1623
+   660  31   1625   1624   1626
+   661  31   1628   1627   1629
+   662  31   1631   1630   1632
+   663  31   1634   1633   1635
+   664  31   1637   1636   1638
+   665  31   1640   1639   1641
+   666  31   1643   1642   1644
+   667  31   1646   1645   1647
+   668  31   1649   1648   1650
+   669  31   1652   1651   1653
+   670  31   1655   1654   1656
+   671  31   1658   1657   1659
+   672  31   1661   1660   1662
+   673  31   1664   1663   1665
+   674  31   1667   1666   1668
+   675  31   1670   1669   1671
+   676  31   1673   1672   1674
+   677  31   1676   1675   1677
+   678  31   1679   1678   1680
+   679  31   1682   1681   1683
+   680  31   1685   1684   1686
+   681  31   1688   1687   1689
+   682  31   1691   1690   1692
+   683  31   1694   1693   1695
+   684  31   1697   1696   1698
+   685  31   1700   1699   1701
+   686  31   1703   1702   1704
+   687  31   1706   1705   1707
+   688  31   1709   1708   1710
+   689  31   1712   1711   1713
+   690  31   1715   1714   1716
+   691  31   1718   1717   1719
+   692  31   1721   1720   1722
+   693  31   1724   1723   1725
+   694  31   1727   1726   1728
+   695  31   1730   1729   1731
+   696  31   1733   1732   1734
+   697  31   1736   1735   1737
+   698  31   1739   1738   1740
+   699  31   1742   1741   1743
+   700  31   1745   1744   1746
+   701  31   1748   1747   1749
+   702  31   1751   1750   1752
+   703  31   1754   1753   1755
+   704  31   1757   1756   1758
+   705  31   1760   1759   1761
+   706  31   1763   1762   1764
+   707  31   1766   1765   1767
+   708  31   1769   1768   1770
+   709  31   1772   1771   1773
+   710  31   1775   1774   1776
+   711  31   1778   1777   1779
+   712  31   1781   1780   1782
+   713  31   1784   1783   1785
+   714  31   1787   1786   1788
+   715  31   1790   1789   1791
+   716  31   1793   1792   1794
+   717  31   1796   1795   1797
+   718  31   1799   1798   1800
+   719  31   1802   1801   1803
+   720  31   1805   1804   1806
+   721  31   1808   1807   1809
+   722  31   1811   1810   1812
+   723  31   1814   1813   1815
+   724  31   1817   1816   1818
+   725  31   1820   1819   1821
+   726  31   1823   1822   1824
+   727  31   1826   1825   1827
+   728  31   1829   1828   1830
+   729  31   1832   1831   1833
+   730  31   1835   1834   1836
+   731  31   1838   1837   1839
+   732  31   1841   1840   1842
+   733  31   1844   1843   1845
+   734  31   1847   1846   1848
+   735  31   1850   1849   1851
+   736  31   1853   1852   1854
+   737  31   1856   1855   1857
+   738  31   1859   1858   1860
+   739  31   1862   1861   1863
+   740  31   1865   1864   1866
+   741  31   1868   1867   1869
+   742  31   1871   1870   1872
+   743  31   1874   1873   1875
+   744  31   1877   1876   1878
+   745  31   1880   1879   1881
+   746  31   1883   1882   1884
+   747  31   1886   1885   1887
+   748  31   1889   1888   1890
+   749  31   1892   1891   1893
+   750  31   1895   1894   1896
+   751  31   1898   1897   1899
+   752  31   1901   1900   1902
+   753  31   1904   1903   1905
+   754  31   1907   1906   1908
+   755  31   1910   1909   1911
+   756  31   1913   1912   1914
+   757  31   1916   1915   1917
+   758  31   1919   1918   1920
+   759  31   1922   1921   1923
+   760  31   1925   1924   1926
+   761  31   1928   1927   1929
+   762  31   1931   1930   1932
+   763  31   1934   1933   1935
+   764  31   1937   1936   1938
+   765  31   1940   1939   1941
+   766  31   1943   1942   1944
+   767  31   1946   1945   1947
+   768  31   1949   1948   1950
+   769  31   1952   1951   1953
+   770  31   1955   1954   1956
+   771  31   1958   1957   1959
+   772  31   1961   1960   1962
+   773  31   1964   1963   1965
+   774  31   1967   1966   1968
+   775  31   1970   1969   1971
+   776  31   1973   1972   1974
+   777  31   1976   1975   1977
+   778  31   1979   1978   1980
+   779  31   1982   1981   1983
+   780  31   1985   1984   1986
+   781  31   1988   1987   1989
+   782  31   1991   1990   1992
+   783  31   1994   1993   1995
+   784  31   1997   1996   1998
+   785  31   2000   1999   2001
+   786  31   2003   2002   2004
+ 
+Dihedrals
+ 
+     1   6      3      1      7      8
+     2   6      2      1      7     19
+     3   4      2      1      7      8
+     4   5      2      1      7      8
+     5   6      3      1      7     19
+     6   3      3      1      2      4
+     7   3      3      1      2      6
+     8   3      3      1      2      5
+     9   3      5      2      1      7
+    10   3      4      2      1      7
+    11   3      6      2      1      7
+    12   3     19      7      8     20
+    13   1      1      7      8      9
+    14   3      1      7      8     20
+    15   2      1      7      8     11
+    16   8      9      8     11     22
+    17   3      7      8      9     10
+    18   7      7      8      9     28
+    19   8      7      8     11     21
+    20   8      7      8     11     12
+    21   3      9      8      7     19
+    22   3     11      8      9     28
+    23   8      7      8     11     22
+    24   3     11      8      7     19
+    25  10      9      8     11     12
+    26   3     20      8      9     28
+    27   8      9      8     11     21
+    28   8     20      8     11     22
+    29   8     20      8     11     21
+    30   4      8      9     28     29
+    31   5      8      9     28     29
+    32   6     10      9     28     29
+    33  11     10      9      8     11
+    34   6     10      9     28     32
+    35   3     10      9      8     20
+    36   6      8      9     28     32
+    37   9      8     11     12     13
+    38   8     12     11      8     20
+    39   9      8     11     12     14
+    40  14     14     12     13     15
+    41  13     13     12     14     24
+    42   3     13     12     11     22
+    43  14     13     12     14     16
+    44   3     14     12     11     22
+    45   3     13     12     11     21
+    46  13     11     12     14     24
+    47  12     11     12     14     16
+    48   3     14     12     11     21
+    49  13     11     12     13     23
+    50  13     14     12     13     23
+    51  12     11     12     13     15
+    52  16     23     13     15     25
+    53  13     12     13     15     25
+    54  14     12     13     15     17
+    55  14     12     14     16     17
+    56  13     12     14     16     26
+    57  16     24     14     16     26
+    58  12     13     15     17     18
+    59  13     17     15     13     23
+    60  14     13     15     17     16
+    61  12     14     16     17     18
+    62  13     17     16     14     24
+    63  14     14     16     17     15
+    64  15     16     17     18     27
+    65  13     15     17     16     26
+    66  13     18     17     15     25
+    67  15     15     17     18     27
+    68  13     16     17     15     25
+    69  13     18     17     16     26
+    70   1      9     28     29     30
+    71   3     32     28     29     33
+    72   3      9     28     29     33
+    73   3      9     28     29     34
+    74   3     32     28     29     34
+    75   3     33     29     30     35
+    76   3     30     29     28     32
+    77   3     34     29     30     35
+    78   7     28     29     30     35
+    79   3     28     29     30     31
+    80   6     29     30     35     39
+    81   4     29     30     35     36
+    82   5     29     30     35     36
+    83   3     31     30     29     34
+    84   3     31     30     29     33
+    85   6     31     30     35     39
+    86   6     31     30     35     36
+    87   1     30     35     36     37
+    88   3     39     35     36     41
+    89   3     30     35     36     40
+    90   3     30     35     36     41
+    91   3     39     35     36     40
+    92   3     40     36     37     42
+    93   3     41     36     37     42
+    94   7     35     36     37     42
+    95   3     35     36     37     38
+    96   3     37     36     35     39
+    97   6     38     37     42     53
+    98   3     38     37     36     40
+    99   6     38     37     42     43
+   100   4     36     37     42     43
+   101   6     36     37     42     53
+   102   5     36     37     42     43
+   103   3     38     37     36     41
+   104   3     37     42     43     54
+   105   1     37     42     43     44
+   106   3     53     42     43     54
+   107   2     37     42     43     46
+   108  10     44     43     46     47
+   109   3     44     43     42     53
+   110   8     42     43     46     56
+   111   8     42     43     46     55
+   112   8     42     43     46     47
+   113   3     46     43     42     53
+   114   8     44     43     46     55
+   115   8     54     43     46     56
+   116   7     42     43     44     62
+   117   3     42     43     44     45
+   118   3     46     43     44     62
+   119   3     54     43     44     62
+   120   8     54     43     46     55
+   121   8     44     43     46     56
+   122   5     43     44     62     63
+   123   6     45     44     62     70
+   124   6     43     44     62     70
+   125   4     43     44     62     63
+   126  11     45     44     43     46
+   127   3     45     44     43     54
+   128   6     45     44     62     63
+   129   9     43     46     47     48
+   130   8     47     46     43     54
+   131   9     43     46     47     49
+   132   3     49     47     46     55
+   133  13     46     47     48     57
+   134  14     49     47     48     50
+   135   3     49     47     46     56
+   136  12     46     47     48     50
+   137  12     46     47     49     51
+   138  14     48     47     49     51
+   139  13     46     47     49     58
+   140   3     48     47     46     55
+   141   3     48     47     46     56
+   142  13     48     47     49     58
+   143  13     49     47     48     57
+   144  14     47     48     50     52
+   145  16     57     48     50     59
+   146  13     47     48     50     59
+   147  16     58     49     51     60
+   148  13     47     49     51     60
+   149  14     47     49     51     52
+   150  13     48     50     52     61
+   151  14     48     50     52     51
+   152  16     59     50     52     61
+   153  13     52     50     48     57
+   154  14     49     51     52     50
+   155  13     49     51     52     61
+   156  13     52     51     49     58
+   157  16     60     51     52     61
+   158  13     51     52     50     59
+   159  13     50     52     51     60
+   160   3     70     62     63     71
+   161   2     44     62     63     66
+   162   1     44     62     63     64
+   163   3     44     62     63     71
+   164   8     62     63     66     72
+   165   8     62     63     66     67
+   166   3     71     63     64     79
+   167   3     62     63     64     65
+   168   3     64     63     62     70
+   169   8     62     63     66     73
+   170   7     62     63     64     79
+   171   8     64     63     66     67
+   172   3     66     63     64     79
+   173   8     64     63     66     72
+   174   3     66     63     62     70
+   175   8     71     63     66     73
+   176   8     64     63     66     73
+   177   8     71     63     66     72
+   178   6     63     64     79     81
+   179   6     65     64     79     80
+   180   3     65     64     63     71
+   181   4     63     64     79     80
+   182   6     65     64     79     81
+   183   5     63     64     79     80
+   184  11     65     64     63     66
+   185   8     67     66     63     71
+   186  17     63     66     67     74
+   187  17     72     66     67     75
+   188  17     63     66     67     75
+   189  17     63     66     67     68
+   190  17     73     66     67     74
+   191  17     73     66     67     75
+   192  17     72     66     67     74
+   193  19     66     67     68     69
+   194  21     68     67     66     72
+   195  18     66     67     68     69
+   196  21     68     67     66     73
+   197  20     69     68     67     74
+   198  20     69     68     67     75
+   199  20     67     68     69     77
+   200  20     67     68     69     76
+   201  20     67     68     69     78
+   202   3     81     79     80     83
+   203   3     81     79     80     84
+   204   3     64     79     80     84
+   205   3     81     79     80     82
+   206   3     64     79     80     83
+   207   3     64     79     80     82
+ 
+Impropers
+ 
+     1   2      7      1      8     19
+     2   1      1      2      7      3
+     3   1      9      8     28     10
+     4   2     28      9     29     32
+     5   1     30     29     35     31
+     6   2     35     30     36     39
+     7   1     37     36     42     38
+     8   2     42     37     43     53
+     9   1     44     43     62     45
+    10   2     62     44     63     70
+    11   1     64     63     79     65
+    12   2     79     64     80     81
diff --git a/tools/replica/example/in.peptide b/tools/replica/example/in.peptide
new file mode 100644
index 0000000000..5d321e34c3
--- /dev/null
+++ b/tools/replica/example/in.peptide
@@ -0,0 +1,50 @@
+# Solvated 5-mer peptide
+
+#---------------------------------- 
+# Taken as is from examples/peptide 
+
+units		    real
+atom_style	    full
+boundary        p p p 
+
+pair_style	    lj/charmm/coul/long 8.0 10.0 10.0
+bond_style      harmonic
+angle_style     charmm
+dihedral_style  charmm
+improper_style  harmonic
+kspace_style	pppm 0.0001
+
+read_data	    data.peptide
+
+neighbor	    2.0 bin
+neigh_modify	delay 5
+
+timestep	    2.0
+#----------------------------------
+
+
+# temperature schedule for REMD
+variable        idx world 0     1     2     3     4     5     6     7     8     9     10    11    12    13    14    15
+variable        t   world 200.0 209.0 219.0 230.0 241.0 252.0 264.0 276.0 289.0 303.0 317.0 332.0 348.0 365.0 382.0 400.0
+
+# thermostat
+fix             thermostat all langevin $t $t 1000 772530
+
+# log-file output before minimization
+thermo_style	custom step temp ke pe
+thermo		    20
+
+# minimization
+minimize        1e-4 0.0 1000 1000
+
+# change logfile output after minimization
+thermo_style	custom step temp pe
+thermo		    20
+
+# trajectory style
+dump            myDump all atom 20 peptide.${idx}.lammpstrj.gz
+dump_modify     myDump sort id scale no
+
+# run REMD (for realistic results run for 100000000 steps with 10000 frequency) 
+reset_timestep  0
+temper          2000 10 $t thermostat 3847 5382
diff --git a/tools/replica/example/parse_ene.py b/tools/replica/example/parse_ene.py
new file mode 100644
index 0000000000..56b9328a6a
--- /dev/null
+++ b/tools/replica/example/parse_ene.py
@@ -0,0 +1,30 @@
+#!/usr/bin/env python
+
+import os, sys, numpy as np
+
+tempfn = os.path.abspath(sys.argv[1])
+logfnprefix = os.path.abspath(sys.argv[2])
+
+temps = np.loadtxt(tempfn)
+ntemps = len(temps)
+u_kn = []
+start_token = 'Step Temp PotEng'
+end_token = 'Loop time'
+
+for i in range(ntemps):
+    logfn = '%s.%d' % (logfnprefix, i)
+    with open(logfn, 'r') as of:
+        lines = of.readlines()
+    
+    # extract relevant lines from logfile
+    start = [lines.index(line) for line in lines if line.startswith(start_token)][0]
+    lines = lines[(start+1) : ]
+    stop = [lines.index(line) for line in lines if line.startswith(end_token)][0]
+    lines = lines[:stop]
+    
+    # store the potential energies
+    pe = [float(line.strip().split()[-1]) for line in lines]
+    u_kn.append(pe)
+    
+u_kn = np.array(u_kn)
+np.savetxt('ene.peptide', u_kn, fmt = '%5.5f')
diff --git a/tools/replica/example/run.sh b/tools/replica/example/run.sh
new file mode 100755
index 0000000000..419dc6625f
--- /dev/null
+++ b/tools/replica/example/run.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+## run REMD using LAMMPS
+#mpirun -np 16 ~/mysoftware/lammps/src/lmp_mpi -partition 16x1 -in in.peptide -log log.peptide
+
+## collect all energies from different replica logs
+#python parse_ene.py temps.txt log.peptide
+
+## run the reordering tool to get reordered trajectories @ 200 K, 276 K, 400 K
+mpirun -np 16 python ../reorder_remd_traj.py peptide -logfn log.peptide -tfn temps.txt -ns 10 -nw 20 -np 1000 -ot 200 276 400 -logw -e ene.peptide -od ./output
diff --git a/tools/replica/example/temps.txt b/tools/replica/example/temps.txt
new file mode 100644
index 0000000000..5931ff06c8
--- /dev/null
+++ b/tools/replica/example/temps.txt
@@ -0,0 +1 @@
+200.0 209.0 219.0 230.0 241.0 252.0 264.0 276.0 289.0 303.0 317.0 332.0 348.0 365.0 382.0 400.0
diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
new file mode 100644
index 0000000000..6d40b69ec4
--- /dev/null
+++ b/tools/replica/reorder_remd_traj.py
@@ -0,0 +1,571 @@
+#!/usr/bin/env python
+
+"""
+LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories are arranged by
+replica, i.e., each trajectory is a continuous replica that records all the 
+ups and downs in temperature. However, often the requirement is trajectories
+that are continuous in temperature, which is achieved by this tool.
+
+Author: 
+Tanmoy Sanyal, Shell lab, Chemical Engineering, UC Santa Barbara
+Email: tanmoy dot 7989 at gmail dot com
+
+Usage
+-----
+To get detailed information about the arguments, flags, etc use:
+python reorder_remd_traj.py -h or 
+python reorder_remd_traj.py --help
+
+Features of this script
+-----------------------
+a) reorder LAMMPS REMD trajectories by temperature keeping only desired frames.
+Note: this only handles LAMMPS format trajectories (i.e. .lammpstrj format)
+Trajectories can be gzipped or bz2-compressed. The trajectories are assumed to
+be named as <prefix>.%d.lammpstrj[.gz or .bz2]
+
+b) (optionally) calculate configurational weights for each frame at each
+temperature if potential energies are supplied. But this if for the canonical
+(NVT) ensemble only.
+
+Dependencies
+------------
+mpi4py
+pymbar (for getting configurational weights)
+tqdm (for printing pretty progress bars)
+StringIO (or io if in Python 3.x)
+
+"""
+
+
+
+import os, sys, numpy as np, argparse, time, pickle
+from scipy.special import logsumexp
+from mpi4py import MPI
+
+from tqdm import tqdm, trange
+import gzip
+try:
+    # python-2
+    from StringIO import StringIO as IOBuffer
+except ImportError:
+    # python-3
+    from io import BytesIO as IOBuffer
+
+
+
+#### INITIALISE MPI ####
+# (note that all output on screen will be printed only on the ROOT proc)
+ROOT = 0
+comm = MPI.COMM_WORLD
+me = comm.rank # my proc id
+nproc = comm.size
+
+
+#### HELPER FUNCTIONS ####
+def _get_nearest_temp(temps, query_temp):
+    """
+    Helper function to get the nearest temp in a list
+    from a given query_temp
+    
+    :param temps: list of temps.
+    
+    :param query_temp: query temp
+    
+    Returns:
+    idx: index of nearest temp in the list
+    
+    out_temp: nearest temp from the list
+    """
+    
+    if isinstance(temps, list): temps = np.array(temps)
+    idx = np.argmin(abs(temps - query_temp))
+    out_temp = temps[idx]
+    return out_temp
+
+
+def readwrite(trajfn, mode = "rb"):
+    """ 
+    Helper function for input/output LAMMPS traj files.
+    Trajectories may be plain text, .gz or .bz2 compressed.
+        
+    :param trajfn: name of LAMMPS traj
+    
+    :param mode: "r" ("w") and "rb" ("wb") depending on read or write
+        
+    Returns: file pointer
+    """
+    
+    if trajfn.endswith(".gz"):
+        return gzip.GzipFile(trajfn, mode)
+    elif trajfn.endswith(".bz2"):
+        return bz2.BZ2File(trajfn, mode)
+    else:
+        return file(trajfn, mode)
+
+
+def get_replica_frames(logfn, temps, nswap, writefreq):
+    """
+    Get a list of frames from each replica that is 
+    at a particular temp. Do this for all temps.
+    
+    :param logfn: master LAMMPS log file that contains the temp
+                  swap history of all replicas
+    
+    :param temps: list of all temps used in the REMD simulation.
+    
+    :param nswap: swap frequency of the REMD simulation
+    
+    :param writefreq: traj dump frequency in LAMMPS
+    
+    Returns: master_frametuple_dict: 
+             dict containing a tuple (replica #, frame #) for each temp.
+    """
+    
+    n_rep = len(temps)
+    swap_history = np.loadtxt(logfn, skiprows = 3)
+    master_frametuple_dict = dict( (n, []) for n in range(n_rep) ) 
+    
+    # walk through the replicas
+    print("Getting frames from all replicas at temperature:")
+    for n in range(n_rep):
+        print("%3.2f K" % temps[n])
+        rep_inds = [np.where(x[1:] == n)[0][0] for x in swap_history]
+        
+        # case-1: when frames are dumped faster than temp. swaps
+        if writefreq <= nswap:
+            for ii, i in enumerate(rep_inds[:-1]):
+                start = int(ii * nswap / writefreq)
+                stop = int( (ii+1) * nswap / writefreq)
+                [master_frametuple_dict[n].append( (i,x) ) \
+                                        for x in range(start, stop)]
+        
+        # case-2: when temps. are swapped faster than dumping frames
+        else:
+            nskip = int(writefreq / nswap)
+            [master_frametuple_dict[n].append( (i,ii) ) \
+            for ii, i in enumerate(rep_inds[0::nskip])]
+    
+    return master_frametuple_dict
+
+
+def get_byte_index(rep_inds, byteindfns, intrajfns):
+    """
+    Get byte indices from (un-ordered) trajectories.
+    
+    :param rep_inds: indices of replicas to process on this proc
+    
+    :param byteindsfns: list of filenames that will contain the byte indices
+    
+    :param intrajfns: list of (unordered) input traj filenames
+    """
+    for n in rep_inds:
+        # check if the byte indices for this traj has aleady been computed
+        if os.path.isfile(byteindfns[n]): continue
+        
+        # extract bytes
+        fobj = readwrite(intrajfns[n]) 
+        byteinds = [ [0,0] ]
+        
+        # place file pointer at first line
+        nframe = 0
+        first_line = fobj.readline()
+        cur_pos = fobj.tell()
+        
+        # status printed only for replica read on root proc
+        # this assumes that each proc takes roughly the same time
+        if me == ROOT:
+            pb = tqdm(desc = "Reading replicas", leave = True, 
+                  position = ROOT + 2*me, 
+                  unit = "B/replica", unit_scale = True, 
+                  unit_divisor = 1024)
+        
+        # start crawling through the bytes
+        while True:
+            next_line = fobj.readline()
+            if len(next_line) == 0: break
+            # this will only work with lammpstrj traj format.
+            # this condition essentially checks periodic recurrences 
+            # of the token TIMESTEP. Each time it is found, 
+            # we have crawled through a frame (snapshot)
+            if next_line == first_line:
+                nframe += 1
+                byteinds.append( [nframe, cur_pos] )
+                if me == ROOT: pb.update()
+            cur_pos = fobj.tell()
+            if me == ROOT: pb.update(0)
+        if me == ROOT: pb.close()
+        
+        # take care of the EOF
+        cur_pos = fobj.tell()
+        byteinds.append( [nframe+1, cur_pos] ) # dummy index for the EOF
+        
+        # write to file
+        np.savetxt(byteindfns[n], np.array(byteinds), fmt = "%d")
+        
+        # close the trajfile object
+        fobj.close()
+        
+        return
+
+
+def write_reordered_traj(temp_inds, byte_inds, outtemps, temps, 
+                         frametuple_dict, nprod, writefreq,
+                         outtrajfns, infobjs):
+    """
+    Reorders trajectories by temp. and writes them to disk
+    
+    :param temp_inds: list index of temps (in the list of all temps) for which 
+                      reordered trajs will be produced on this proc.
+    
+    :param byte_inds: dict containing the (previously stored) byte indices
+                      for each replica file (key = replica number)
+    
+    :param outtemps: list of all temps for which to produce reordered trajs.
+    
+    :param temps: list of all temps used in the REMD simulation.
+    
+    :param outtrajfns: list of filenames for output (ordered) trajs.
+    
+    :param frametuple_dict: dict containing a tuple (replica #, frame #) 
+                            for each temp.
+    
+    :param nprod: number of production timesteps. 
+                  Last (nprod / writefreq) frames 
+                  from the end will be written to disk.
+    
+    :param writefreq: traj dump frequency in LAMMPS
+    
+    :param infobjs: list of file pointers to input (unordered) trajs.
+    """
+    
+    nframes = int(nprod / writefreq)
+    
+    for n in temp_inds:
+        # open string-buffer and file
+        buf = IOBuffer()
+        of = readwrite(outtrajfns[n], mode = "wb")
+        
+        # get frames
+        abs_temp_ind = np.argmin( abs(temps - outtemps[n]) )
+        frametuple = frametuple_dict[abs_temp_ind][-nframes:]
+         
+        # write frames to buffer
+        if me == ROOT:
+            pb = tqdm(frametuple, 
+                  desc = ("Buffering trajectories for writing"),
+                  leave = True, position = ROOT + 2*me,
+                  unit = 'frame/replica', unit_scale = True)
+                  
+            iterable = pb
+        else:
+            iterable = frametuple
+        
+        for i, (rep, frame) in enumerate(iterable):
+            infobj = infobjs[rep]
+            start_ptr = int(byte_inds[rep][frame,1])
+            stop_ptr = int(byte_inds[rep][frame+1,1])
+            byte_len = stop_ptr - start_ptr
+            infobj.seek(start_ptr)
+            buf.write(infobj.read(byte_len))
+        if me == ROOT: pb.close()
+        
+        # write buffer to disk
+        if me == ROOT: print("Writing buffer to file")
+        of.write(buf.getvalue())
+        of.close()
+        buf.close()
+    
+    for i in infobjs: i.close()
+    
+    return
+        
+        
+def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
+                       kB = 0.001987):
+    """
+    Gets configurational log-weights (logw) for each frame and at each temp.
+    from the REMD simulation. ONLY WRITTEN FOR THE CANONICAL (NVT) ensemble.
+    
+    This weights can be used to calculate the 
+    ensemble averaged value of any simulation observable X at a given temp. T :
+    <X> (T) = \sum_{k=1, ntemps} \sum_{n=1, nframes} w[idx][k,n] X[k,n]
+    where nframes is the number of frames to use from each *reordered* traj
+    
+    :param enefn: ascii file (readable by numpy.loadtxt) containing an array
+                  u[r,n] of *total* potential energy for the n-th frame for
+                  the r-th replica.
+    
+    :param frametuple_dict: dict containing a tuple (replica #, frame #) 
+                            for each temp.
+    
+    :param temps: array of temps. used in the REMD simulation
+    
+    :param nprod: number of production timesteps. Last (nprod / writefreq) 
+                  frames from the end will be written to disk.
+    
+    :param writefreq: traj dump frequency in LAMMPS
+    
+    :param kB : Boltzmann constant to set the energy scale.
+                Default is in kcal/mol
+    
+    Returns: logw: dict, logw[l][k,n] gives the log weights from the
+                   n-th frame of the k-th temp. *ordered* trajectory
+                   to reweight to the l-th temp.
+    
+    """
+    
+    try:
+        import pymbar
+    except ImportError:
+        print("""
+              Configurational log-weight calculation requires pymbar.
+              Here are some options to install it:
+              conda install -c omnia pymbar
+              pip install pymbar
+          
+              To install the dev. version directly from github, use:
+              pip install pip install git+https://github.com/choderalab/pymbar.git
+              """)
+              
+    u_rn = np.loadtxt(enefn)
+    ntemps = u_rn.shape[0] # number of temps.
+    nframes = int(nprod / writefreq) # number of frames at each temp.
+    
+    # reorder the temps
+    u_kn = np.zeros([ntemps, nframes], float)
+    for k in range(ntemps):
+        frame_tuple = frametuple_dict[k][-nframes:]
+        for i, (rep, frame) in enumerate(frame_tuple):
+            u_kn[k, i] = u_rn[rep, frame]
+    
+    # prep input for pymbar    
+    #1) array of frames at each temp.
+    nframes_k = nframes * np.ones(ntemps, np.uint8)
+    
+    #2) inverse temps. for chosen energy scale
+    beta_k = 1.0 / (kB * temps)
+    
+    #3) get reduced energies (*ONLY FOR THE CANONICAL ENSEMBLE*)
+    u_kln = np.zeros([ntemps, ntemps, nframes], float)
+    for k in range(ntemps):
+        for l in range(ntemps):
+            u_kln[ k, l, 0:nframes_k[k] ] = beta_k[l] * u_kn[k, 0:nframes_k[k]]
+    
+    # run pymbar and extract the free energies
+    print("\nRunning pymbar...")
+    mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True)
+    f_k = mbar.f_k
+
+    # calculate the log-weights
+    print("\nExtracting log-weights...")
+    log_nframes = np.log(nframes)
+    logw = dict( (k, np.zeros([ntemps, nframes], float)) for k in range(ntemps) )
+    for l in range(ntemps):
+        # get log-weights to reweight to this temp.
+        for k in range(ntemps):
+            for n in range(nframes):
+                num = -beta_k[k] * u_kn[k,n]
+                denom = f_k - beta_k[k] * u_kn[k,n]
+                logw[l][k,n] = num - logsumexp(denom) - log_nframes
+    return logw
+
+
+
+#### MAIN WORKFLOW ####
+if __name__ == "__main__":
+    # accept user inputs
+    parser = argparse.ArgumentParser(description = __doc__,
+             formatter_class = argparse.RawDescriptionHelpFormatter)
+
+    parser.add_argument("prefix", 
+                        help = "Prefix of REMD LAMMPS trajectories.\
+                        Supply full path. Trajectories assumed to be named as \
+                        <prefix>.%%d.lammpstrj. \
+                        Can be in compressed (.gz or .bz2) format. \
+                        This is a required argument")
+
+    parser.add_argument("-logfn", "--logfn", default = "log.lammps",
+                        help = "LAMMPS log file that contains swap history \
+                        of temperatures among replicas. \
+                        Default = 'lammps.log'")
+
+    parser.add_argument("-tfn", "--tempfn", default = "temps.txt",
+                        help = "ascii file (readable by numpy.loadtxt) with \
+                        the temperatures used in the REMD simulation.")
+    
+    parser.add_argument("-ns", "--nswap", type = int,
+                        help = "Swap frequency used in LAMMPS temper command")
+
+    parser.add_argument("-nw", "--nwrite", type = int, default = 1,
+                        help = "Trajectory writing frequency used \
+                        in LAMMPS dump command")
+
+    parser.add_argument("-np", "--nprod", type = int, default = 0,
+                        help = "Number of timesteps to save in the reordered\
+                        trajectories.\
+                        This should be in units of the LAMMPS timestep")
+
+    parser.add_argument("-logw", "--logw", action = 'store_true', 
+                        help = "Supplying this flag \
+                        calculates *canonical* (NVT ensemble) log weights")
+                    
+    parser.add_argument("-e", "--enefn", 
+                        help = "File that has n_replica x n_frames array\
+                        of total potential energies")
+
+    parser.add_argument("-kB", "--boltzmann_const",
+                        type = float, default = 0.001987,
+                        help = "Boltzmann constant in appropriate units. \
+                        Default is kcal/mol")
+
+    parser.add_argument("-ot", "--out_temps", nargs = '+', type = np.float64, 
+                        help = "Reorder trajectories at these temperatures.\n \
+                        Default is all temperatures used in the simulation")
+
+    parser.add_argument("-od", "--outdir", default = ".",
+                        help = "All output will be saved to this directory")
+                    
+    # parse inputs
+    args = parser.parse_args()
+    traj_prefix = os.path.abspath(args.prefix)
+    logfn = os.path.abspath(args.logfn)
+    tempfn = os.path.abspath(args.tempfn)
+    
+    nswap = args.nswap
+    writefreq = args.nwrite
+    nprod = args.nprod
+
+    enefn = args.enefn
+    if not enefn is None: enefn = os.path.abspath(enefn)
+    get_logw = args.logw
+    kB = args.boltzmann_const
+
+    out_temps = args.out_temps
+    outdir = os.path.abspath(args.outdir)
+    if not os.path.isdir(outdir):
+        if me == ROOT: os.mkdir(outdir)
+
+    # check that all input files are present (only on the ROOT proc)
+    if me == ROOT:
+        if not os.path.isfile(tempfn):
+            raise IOError("Temperature file %s not found." % tempfn)
+        elif not os.path.isfile(logfn):
+            raise IOError("LAMMPS log file %s not found." % logfn)
+        elif get_logw and not os.path.isfile(enefn):
+            raise IOError("Canonical log-weight calculation requested but\
+                          energy file %s not found" % enefn)
+        
+    # get (unordered) trajectories
+    temps = np.loadtxt(tempfn)
+    ntemps = len(temps)
+    intrajfns = ["%s.%d.lammpstrj" % (traj_prefix, k) for k in range(ntemps)]
+    # check if the trajs. (or their zipped versions are present)
+    for i in range(ntemps):
+        this_intrajfn = intrajfns[i]
+        x = this_intrajfn + ".gz"
+        if os.path.isfile(this_intrajfn): continue
+        elif os.path.isfile(this_intrajfn + ".gz"):
+            intrajfns[i] = this_intrajfn + ".gz"
+        elif os.path.isfile(this_intrajfn + ".bz2"):
+            intrajfns[i] = this_intrajfn + ".bz2"
+        else:
+            if me == ROOT:
+                raise IOError("Trajectory for replica # %d missing" % i) 
+    
+    # set output filenames
+    outprefix = os.path.join(outdir, traj_prefix.split('/')[-1])
+    outtrajfns = ["%s.%3.2f.lammpstrj.gz" % \
+                 (outprefix, _get_nearest_temp(temps, t)) \
+                  for t in out_temps]
+    byteindfns = [os.path.join(outdir, ".byteind_%d.gz" % k) \
+                  for k in range(ntemps)]
+    frametuplefn = outprefix + '.frametuple.pickle'
+    if get_logw:
+        logwfn = outprefix + ".logw.pickle"
+    
+    
+    # get a list of all frames at a particular temp visited by each replica
+    # this is fast so run only on ROOT proc.
+    master_frametuple_dict = {}
+    if me == ROOT:
+        master_frametuple_dict = get_replica_frames(logfn = logfn, 
+                                                    temps = temps,
+                                                    nswap = nswap,
+                                                    writefreq = writefreq)
+        # save to a pickle from the ROOT proc
+        with open(frametuplefn, 'wb') as of:
+            pickle.dump(master_frametuple_dict, of)
+        
+    # broadcast to all procs
+    master_frametuple_dict = comm.bcast(master_frametuple_dict, root = ROOT)
+    
+    # define a chunk of replicas  to process on each proc
+    CHUNKSIZE_1 = int(ntemps/nproc)
+    if me < nproc - 1:
+        my_rep_inds = range( (me*CHUNKSIZE_1), (me+1)*CHUNKSIZE_1 )
+    else:
+        my_rep_inds = range( (me*CHUNKSIZE_1), ntemps )
+    
+    # get byte indices from replica (un-ordered) trajs. in parallel
+    get_byte_index(rep_inds = my_rep_inds, 
+                   byteindfns = byteindfns,
+                   intrajfns = intrajfns)
+    
+    # block until all procs have finished
+    comm.barrier()
+    
+    # open all replica files for reading
+    infobjs = [readwrite(i) for i in intrajfns]
+    
+    # open all byteindex files
+    byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) )
+    
+    # define a chunk of output trajs. to process for each proc.
+    # # of reordered trajs. to write may be less than the total # of replicas
+    # which is usually equal to the requested nproc. If that is indeed the case,
+    # retire excess procs
+    n_out_temps = len(out_temps)
+    CHUNKSIZE_2 = int(n_out_temps / nproc)
+    if CHUNKSIZE_2 == 0:
+        nproc_active = n_out_temps
+        CHUNKSIZE_2 = 1
+        if me == ROOT:
+            print("\nReleasing %d excess procs" % (nproc - nproc_active))
+    else:
+        nproc_active = nproc
+    if me < nproc_active-1:
+        my_temp_inds = range( (me*CHUNKSIZE_2), (me+1)*CHUNKSIZE_1 )
+    else:
+        my_temp_inds = range( (me*CHUNKSIZE_2), n_out_temps)
+    
+    # retire the excess procs
+    # dont' forget to close any open file objects
+    if me >= nproc_active:
+        for fobj in infobjs: fobj.close()
+        exit()
+    
+    # write reordered trajectories to disk from active procs in parallel
+    write_reordered_traj(temp_inds = my_temp_inds,
+                         byte_inds = byte_inds,
+                         outtemps = out_temps, temps = temps, 
+                         frametuple_dict = master_frametuple_dict,
+                         nprod = nprod, writefreq = writefreq,
+                         outtrajfns = outtrajfns, 
+                         infobjs = infobjs)
+    
+    # calculate canonical log-weights if requested
+    # usually this is very fast so retire all but the ROOT proc
+    if not get_logw: exit()
+    if not me == ROOT: exit()
+    
+    logw = get_canonical_logw(enefn = enefn, temps = temps, 
+                              frametuple_dict = master_frametuple_dict,
+                              nprod = nprod, writefreq = writefreq,
+                              kB = kB)
+        
+
+    # save the logweights to a pickle
+    with open(logwfn, 'wb') as of:
+        pickle.dump(logw, of)
+
+    

From 96c21bec982e2cfcff03aba3a24c99fac9c1dd8a Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Wed, 4 Sep 2019 23:16:19 -0700
Subject: [PATCH 091/192] added new valid words to
 doc/utils/sphinx-config/false_positives.txt

---
 doc/src/Tools.txt                           | 4 ++--
 doc/utils/sphinx-config/false_positives.txt | 5 +++++
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index fcbafdaf7e..6c41524d20 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -563,5 +563,5 @@ Additional options can be used to calculate the canonical configurational
 log-weight for each frame at each temperature using the pymbar package. See
 the README.md file for further details. Try out the peptide example provided.
 
-This tool was written by Tanmoy Sanyal, 
-while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
+This tool was written by Tanmoy Sanyal, while at the Shell lab 
+at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 6d5112b4c7..e635c71ab8 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2239,6 +2239,7 @@ Py
 pydir
 pylammps
 PyLammps
+pymbar
 pymodule
 pymol
 pypar
@@ -2325,6 +2326,7 @@ reinit
 relink
 relTol
 remappings
+remd
 Ren
 Rendon
 reneighbor
@@ -2456,6 +2458,7 @@ Sandia
 sandybrown
 Sanitizer
 sanitizers
+Sanyal
 sc
 scafacos
 SCAFACOS
@@ -2689,6 +2692,8 @@ Tajkhorshid
 Tamaskovics
 Tanaka
 tanh
+tanmoy
+Tanmoy
 Tartakovsky
 taskset
 taubi

From cffe43c96ce23bf119a2cf1e8f8b4cbb768c8d49 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 5 Sep 2019 12:11:32 -0400
Subject: [PATCH 092/192] bugfix for copying svector data with hybrid pair
 styles

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

diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 762b9fe8fc..6402cf7fdc 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -776,8 +776,8 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
       // copy substyle extra values into hybrid's svector
 
       if (single_extra && styles[map[itype][jtype][m]]->single_extra)
-        for (m = 0; m < single_extra; m++)
-          svector[m] = styles[map[itype][jtype][m]]->svector[m];
+        for (int n = 0; n < single_extra; n++)
+          svector[n] = styles[map[itype][jtype][m]]->svector[n];
     }
   }
 

From 41d9dbff33011f5fb4d268a6a76468ec6e10de20 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 5 Sep 2019 14:08:26 -0400
Subject: [PATCH 093/192] append all svector entries instead of copying over
 each other

---
 src/pair_hybrid.cpp | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 6402cf7fdc..31f017df12 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -363,12 +363,12 @@ void PairHybrid::flags()
     if (styles[m]->compute_flag) compute_flag = 1;
   }
 
-  // single_extra = min of all sub-style single_extra
+  // single_extra = sum of all sub-style single_extra
   // allocate svector
 
-  single_extra = styles[0]->single_extra;
-  for (m = 1; m < nstyles; m++)
-    single_extra = MIN(single_extra,styles[m]->single_extra);
+  single_extra = 0;
+  for (m = 0; m < nstyles; m++)
+    single_extra += styles[m]->single_extra;
 
   if (single_extra) {
     delete [] svector;
@@ -758,6 +758,7 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
   double fone;
   fforce = 0.0;
   double esum = 0.0;
+  int n = 0;
 
   for (int m = 0; m < nmap[itype][jtype]; m++) {
     if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
@@ -776,8 +777,8 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
       // copy substyle extra values into hybrid's svector
 
       if (single_extra && styles[map[itype][jtype][m]]->single_extra)
-        for (int n = 0; n < single_extra; n++)
-          svector[n] = styles[map[itype][jtype][m]]->svector[n];
+        for (int l = 0; l < styles[map[itype][jtype][m]]->single_extra; l++)
+          svector[n++] = styles[map[itype][jtype][m]]->svector[l];
     }
   }
 

From 24f1981e31f9041955a4269c983b6389cf212137 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 5 Sep 2019 14:10:02 -0400
Subject: [PATCH 094/192] use link instead of copy of data file for replica
 tool example

---
 tools/replica/example/data.peptide | 6532 +---------------------------
 1 file changed, 1 insertion(+), 6531 deletions(-)
 mode change 100644 => 120000 tools/replica/example/data.peptide

diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
deleted file mode 100644
index f9dfb6e485..0000000000
--- a/tools/replica/example/data.peptide
+++ /dev/null
@@ -1,6531 +0,0 @@
-LAMMPS Description
- 
-        2004  atoms
-        1365  bonds
-         786  angles
-         207  dihedrals
-          12  impropers
- 
-          14  atom types
-          18  bond types
-          31  angle types
-          21  dihedral types
-           2  improper types
- 
- 36.840194 64.211560 xlo xhi
- 41.013691 68.385058 ylo yhi
- 29.768095 57.139462 zlo zhi
- 
-Masses
- 
-  1 12.0110
-  2 12.0110
-  3 15.9990
-  4  1.0080
-  5 14.0070
-  6 12.0110
-  7 12.0110
-  8 12.0110
-  9 15.9990
- 10  1.0080
- 11  1.0080
- 12 32.0660
- 13 16.0000
- 14  1.0100
- 
-Pair Coeffs
- 
-  1    0.110000    3.563595    0.110000    3.563595
-  2    0.080000    3.670503    0.010000    3.385415
-  3    0.120000    3.029056    0.120000    2.494516
-  4    0.022000    2.351973    0.022000    2.351973
-  5    0.200000    3.296325    0.200000    2.761786
-  6    0.020000    4.053589    0.010000    3.385415
-  7    0.055000    3.875410    0.010000    3.385415
-  8    0.070000    3.550053    0.070000    3.550053
-  9    0.152100    3.153782    0.152100    3.153782
- 10    0.046000    0.400014    0.046000    0.400014
- 11    0.030000    2.420037    0.030000    2.420037
- 12    0.450000    3.563595    0.450000    3.563595
- 13    0.152100    3.150570    0.152100    3.150570
- 14    0.046000    0.400014    0.046000    0.400014
- 
-Bond Coeffs
- 
-  1  249.999999    1.490000
-  2  620.000001    1.230000
-  3  370.000000    1.345000
-  4  322.000001    1.111000
-  5  319.999999    1.430000
-  6  440.000000    0.997000
-  7  222.500001    1.538000
-  8  330.000001    1.080000
-  9  230.000000    1.490000
- 10  309.000001    1.111000
- 11  305.000000    1.375000
- 12  340.000001    1.080000
- 13  334.300000    1.411000
- 14  545.000001    0.960000
- 15  222.500001    1.530000
- 16  198.000000    1.818000
- 17  239.999999    1.816000
- 18  450.000000    0.957200
- 
-Angle Coeffs
- 
-  1   33.000000  109.500000   30.000000    2.163000
-  2   50.000000  120.000000    0.000000    0.000000
-  3   34.000000  123.000000    0.000000    0.000000
-  4   80.000000  121.000000    0.000000    0.000000
-  5   80.000000  116.500000    0.000000    0.000000
-  6   80.000000  122.500000    0.000000    0.000000
-  7   35.500000  108.400000    5.400000    1.802000
-  8   50.000000  107.000000    0.000000    0.000000
-  9   70.000000  113.500000    0.000000    0.000000
- 10   48.000000  108.000000    0.000000    0.000000
- 11   35.000000  117.000000    0.000000    0.000000
- 12   51.800000  107.500000    0.000000    0.000000
- 13   33.430000  110.100000   22.530000    2.179000
- 14   52.000000  108.000000    0.000000    0.000000
- 15   50.000000  109.500000    0.000000    0.000000
- 16   35.000000  111.000000    0.000000    0.000000
- 17   45.800000  122.300000    0.000000    0.000000
- 18   49.300000  107.500000    0.000000    0.000000
- 19   40.000000  120.000000   35.000000    2.416200
- 20   30.000000  120.000000   22.000000    2.152500
- 21   45.200000  120.000000    0.000000    0.000000
- 22   65.000000  108.000000    0.000000    0.000000
- 23   35.500000  109.000000    5.400000    1.802000
- 24   36.000000  115.000000    0.000000    0.000000
- 25   58.350000  113.500000   11.160000    2.561000
- 26   58.000000  114.500000    0.000000    0.000000
- 27   26.500000  110.100000   22.530000    2.179000
- 28   34.000000   95.000000    0.000000    0.000000
- 29   46.100000  111.300000    0.000000    0.000000
- 30   51.500000  109.500000    0.000000    0.000000
- 31   55.000000  104.520000    0.000000    0.000000
- 
-Dihedral Coeffs
- 
-  1    0.200000   1 180    1.000000
-  2    1.800000   1   0    1.000000
-  3    0.000000   1   0    1.000000
-  4    1.600000   1   0    0.500000
-  5    2.500000   2 180    0.500000
-  6    2.500000   2 180    1.000000
-  7    0.600000   1   0    1.000000
-  8    0.200000   3   0    1.000000
-  9    0.230000   2 180    1.000000
- 10    0.040000   3   0    1.000000
- 11    1.400000   1   0    1.000000
- 12    3.100000   2 180    1.000000
- 13    4.200000   2 180    1.000000
- 14    3.100000   2 180    0.500000
- 15    0.990000   2 180    1.000000
- 16    2.400000   2 180    1.000000
- 17    0.195000   3   0    1.000000
- 18    0.240000   1 180    0.500000
- 19    0.370000   3   0    0.500000
- 20    0.280000   3   0    1.000000
- 21    0.010000   3   0    1.000000
- 
-Improper Coeffs
- 
-  1  120.000000    0.000000
-  2   20.000000    0.000000
- 
-Atoms
- 
-      1      1   1   0.510  43.99993  58.52678  36.78550   0   0   0
-      2      1   2  -0.270  45.10395  58.23499  35.86693   0   0   0
-      3      1   3  -0.510  43.81519  59.54928  37.43995   0   0   0
-      4      1   4   0.090  45.71714  57.34797  36.13434   0   0   0
-      5      1   4   0.090  45.72261  59.13657  35.67007   0   0   0
-      6      1   4   0.090  44.66624  58.09539  34.85538   0   0   0
-      7      1   5  -0.470  43.28193  57.47427  36.91953   0   0   0
-      8      1   6   0.070  42.07157  57.45486  37.62418   0   0   0
-      9      1   1   0.510  42.19985  57.57789  39.12163   0   0   0
-     10      1   3  -0.510  41.88641  58.62251  39.70398   0   0   0
-     11      1   7  -0.180  41.25052  56.15304  37.41811   0   0   0
-     12      1   8   0.000  40.88511  55.94638  35.97460   0   0   0
-     13      1   8  -0.115  41.48305  54.96372  35.11223   0   0   0
-     14      1   8  -0.115  39.74003  56.60996  35.46443   0   0   0
-     15      1   8  -0.115  41.02111  54.75715  33.80764   0   0   0
-     16      1   8  -0.115  39.26180  56.39194  34.12024   0   0   0
-     17      1   8   0.110  39.92330  55.46092  33.27135   0   0   0
-     18      1   9  -0.540  39.48164  55.22919  31.91865   0   0   0
-     19      1  10   0.310  43.60633  56.61693  36.52744   0   0   0
-     20      1   4   0.090  41.49619  58.31145  37.30543   0   0   0
-     21      1   4   0.090  41.88498  55.29476  37.72657   0   0   0
-     22      1   4   0.090  40.30899  56.19690  38.00627   0   0   0
-     23      1  11   0.115  42.31528  54.36176  35.44606   0   0   0
-     24      1  11   0.115  39.26330  57.31216  36.13230   0   0   0
-     25      1  11   0.115  41.62695  54.10606  33.19490   0   0   0
-     26      1  11   0.115  38.42147  56.98236  33.78612   0   0   0
-     27      1  10   0.430  38.78233  55.86217  31.74004   0   0   0
-     28      1   5  -0.470  42.79933  56.56370  39.79000   0   0   0
-     29      1   7  -0.020  42.96709  56.75379  41.28116   0   0   0
-     30      1   1   0.510  43.83019  55.68988  41.92255   0   0   0
-     31      1   3  -0.510  44.98521  55.93104  42.21713   0   0   0
-     32      1  10   0.310  43.13466  55.75696  39.30966   0   0   0
-     33      1   4   0.090  42.04692  56.86721  41.83507   0   0   0
-     34      1   4   0.090  43.52938  57.66324  41.43329   0   0   0
-     35      1   5  -0.470  43.26792  54.43342  42.07043   0   0   0
-     36      1   7  -0.020  43.92411  53.28930  42.63327   0   0   0
-     37      1   1   0.510  43.51012  53.02289  44.10510   0   0   0
-     38      1   3  -0.510  42.35086  53.07863  44.50806   0   0   0
-     39      1  10   0.310  42.28859  54.34993  41.90323   0   0   0
-     40      1   4   0.090  44.98464  53.47473  42.54797   0   0   0
-     41      1   4   0.090  43.49715  52.54787  41.97419   0   0   0
-     42      1   5  -0.470  44.51925  52.64535  44.88133   0   0   0
-     43      1   6   0.070  44.47588  52.35054  46.24397   0   0   0
-     44      1   1   0.510  45.40218  53.34579  46.94730   0   0   0
-     45      1   3  -0.510  45.23520  54.55893  46.92038   0   0   0
-     46      1   7  -0.180  44.77960  50.82831  46.50232   0   0   0
-     47      1   8   0.000  43.72184  49.84551  45.98093   0   0   0
-     48      1   8  -0.115  44.14810  49.00477  44.97195   0   0   0
-     49      1   8  -0.115  42.43499  49.66652  46.53541   0   0   0
-     50      1   8  -0.115  43.26154  48.00434  44.46769   0   0   0
-     51      1   8  -0.115  41.54732  48.79670  45.95416   0   0   0
-     52      1   8  -0.115  41.98220  47.90746  44.95574   0   0   0
-     53      1  10   0.310  45.39510  52.50937  44.42482   0   0   0
-     54      1   4   0.090  43.51312  52.58974  46.67092   0   0   0
-     55      1   4   0.090  44.89709  50.54313  47.56965   0   0   0
-     56      1   4   0.090  45.72096  50.49337  46.01654   0   0   0
-     57      1  11   0.115  45.13573  49.07933  44.54134   0   0   0
-     58      1  11   0.115  42.07869  50.34816  47.29358   0   0   0
-     59      1  11   0.115  43.47793  47.29281  43.68456   0   0   0
-     60      1  11   0.115  40.52625  48.76134  46.30425   0   0   0
-     61      1  11   0.115  41.35446  47.13287  44.54059   0   0   0
-     62      1   5  -0.470  46.41448  52.86278  47.68291   0   0   0
-     63      1   6   0.070  47.25136  53.68184  48.51163   0   0   0
-     64      1   1   0.510  48.33905  54.40097  47.73886   0   0   0
-     65      1   3  -0.510  49.27132  53.85220  47.16549   0   0   0
-     66      1   7  -0.180  47.88329  52.75681  49.60227   0   0   0
-     67      1   7  -0.140  48.82515  53.51102  50.61578   0   0   0
-     68      1  12  -0.090  48.12492  55.00373  51.43039   0   0   0
-     69      1   2  -0.220  47.70783  54.12980  53.04072   0   0   0
-     70      1  10   0.310  46.67199  51.90088  47.73231   0   0   0
-     71      1   4   0.090  46.64593  54.43552  48.99310   0   0   0
-     72      1   4   0.090  48.41361  51.90817  49.11968   0   0   0
-     73      1   4   0.090  47.08748  52.35196  50.26341   0   0   0
-     74      1   4   0.090  49.16067  52.81305  51.41238   0   0   0
-     75      1   4   0.090  49.73705  53.67062  50.00155   0   0   0
-     76      1   4   0.090  47.18593  54.84215  53.71488   0   0   0
-     77      1   4   0.090  48.69939  53.91624  53.49408   0   0   0
-     78      1   4   0.090  47.19749  53.18294  52.76264   0   0   0
-     79      1   5  -0.470  48.34472  55.71775  47.80498   0   0   0
-     80      1   2  -0.110  49.37792  56.51754  47.29492   0   0   0
-     81      1  10   0.310  47.51777  56.11617  48.19410   0   0   0
-     82      1   4   0.090  50.41495  56.13038  47.38980   0   0   0
-     83      1   4   0.090  49.23515  57.51193  47.76940   0   0   0
-     84      1   4   0.090  49.28612  56.52094  46.18773   0   0   0
-     85      2  13  -0.834  52.28049  45.72878  41.48140  -1   0   1
-     86      2  14   0.417  51.97210  46.07066  40.64218  -1   0   1
-     87      2  14   0.417  52.43689  44.79855  41.31868  -1   0   1
-     88      3  13  -0.834  43.84472  45.66062  47.17660  -2  -1  -1
-     89      3  14   0.417  43.42120  44.88337  46.81226  -2  -1  -1
-     90      3  14   0.417  44.31099  46.04907  46.43636  -2  -1  -1
-     91      4  13  -0.834  51.27805  50.25403  54.67397   0   0  -1
-     92      4  14   0.417  50.81295  50.23728  53.83753   0   0  -1
-     93      4  14   0.417  52.00273  49.63953  54.55795   0   0  -1
-     94      5  13  -0.834  44.71976  53.72011  56.43834  -1   0  -1
-     95      5  14   0.417  44.56050  53.84218  55.50241  -1   0  -1
-     96      5  14   0.417  44.91937  52.78829  56.52828  -1   0  -1
-     97      6  13  -0.834  37.07074  62.07204  53.35752  -1  -1  -1
-     98      6  14   0.417  64.17057  61.77089  52.49043  -2  -1  -1
-     99      6  14   0.417  37.90147  62.52273  53.20573  -1  -1  -1
-    100      7  13  -0.834  38.31817  66.10834  49.17406   0  -1   0
-    101      7  14   0.417  37.39300  65.93985  48.99534   0  -1   0
-    102      7  14   0.417  38.36506  66.20528  50.12520   0  -1   0
-    103      8  13  -0.834  60.90915  45.97690  35.53863  -1  -1   1
-    104      8  14   0.417  61.19898  46.87819  35.39745  -1  -1   1
-    105      8  14   0.417  59.98680  45.97855  35.28269  -1  -1   1
-    106      9  13  -0.834  54.33913  64.47210  51.00391  -1  -2   0
-    107      9  14   0.417  54.43191  63.71377  50.42724  -1  -2   0
-    108      9  14   0.417  55.16289  64.94980  50.90662  -1  -2   0
-    109     10  13  -0.834  44.58017  54.03749  53.84708   1   0  -1
-    110     10  14   0.417  43.87040  54.43768  53.34476   1   0  -1
-    111     10  14   0.417  45.02999  53.47261  53.21873   1   0  -1
-    112     11  13  -0.834  45.48693  52.12363  34.38241   0  -1   1
-    113     11  14   0.417  45.46898  52.67450  33.59981   0  -1   1
-    114     11  14   0.417  44.61476  52.22113  34.76457   0  -1   1
-    115     12  13  -0.834  60.15770  61.68799  54.74753   1   0  -2
-    116     12  14   0.417  59.23977  61.46439  54.59378   1   0  -2
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-   1017    312  14   0.417  57.90273  62.83419  40.70545  -1  -2  -1
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-   1019    313  14   0.417  50.57886  60.48612  42.00390   0  -1   0
-   1020    313  14   0.417  49.10600  60.17526  42.16501   0  -1   0
-   1021    314  13  -0.834  57.54750  44.35075  52.12722  -1  -1  -1
-   1022    314  14   0.417  57.86221  43.84739  51.37633  -1  -1  -1
-   1023    314  14   0.417  56.76423  44.79718  51.80558  -1  -1  -1
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-   1025    315  14   0.417  58.27344  60.10968  41.99729   1  -1   0
-   1026    315  14   0.417  57.80524  59.98199  40.56328   1  -1   0
-   1027    316  13  -0.834  42.21869  44.49848  55.65511   2   1   0
-   1028    316  14   0.417  42.77458  44.78017  56.38166   2   1   0
-   1029    316  14   0.417  42.83052  44.15513  55.00395   2   1   0
-   1030    317  13  -0.834  56.38334  63.45614  43.52622  -1  -1   0
-   1031    317  14   0.417  55.66283  63.62998  42.92052  -1  -1   0
-   1032    317  14   0.417  56.48976  64.27319  44.01338  -1  -1   0
-   1033    318  13  -0.834  43.21354  46.04700  52.52965   1   1   0
-   1034    318  14   0.417  43.24360  45.09879  52.40226   1   1   0
-   1035    318  14   0.417  43.99839  46.37328  52.08943   1   1   0
-   1036    319  13  -0.834  55.96174  45.94863  35.39660  -1   0   1
-   1037    319  14   0.417  55.64687  46.44680  36.15088  -1   0   1
-   1038    319  14   0.417  55.28305  46.06527  34.73174  -1   0   1
-   1039    320  13  -0.834  47.36406  54.82690  34.84439  -1  -1   2
-   1040    320  14   0.417  47.90093  54.86776  34.05295  -1  -1   2
-   1041    320  14   0.417  47.23152  53.89118  34.99640  -1  -1   2
-   1042    321  13  -0.834  49.62685  50.00229  45.27362   1   0  -2
-   1043    321  14   0.417  49.70876  49.05477  45.38192   1   0  -2
-   1044    321  14   0.417  49.82566  50.15634  44.35005   1   0  -2
-   1045    322  13  -0.834  49.58249  46.02940  55.43310  -1   0  -2
-   1046    322  14   0.417  49.10378  46.80060  55.12924  -1   0  -2
-   1047    322  14   0.417  49.31802  45.92761  56.34739  -1   0  -2
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-   1050    323  14   0.417  52.14568  52.04382  52.24646   0  -1  -1
-   1051    324  13  -0.834  37.98107  56.66338  52.98024   0   1   0
-   1052    324  14   0.417  37.64467  57.53823  52.78607   0   1   0
-   1053    324  14   0.417  38.15999  56.27913  52.12200   0   1   0
-   1054    325  13  -0.834  59.20226  51.55233  53.16877  -1   1   0
-   1055    325  14   0.417  59.68851  51.88535  53.92302  -1   1   0
-   1056    325  14   0.417  58.63621  50.87031  53.53025  -1   1   0
-   1057    326  13  -0.834  45.75783  63.62117  39.24032   1   1  -1
-   1058    326  14   0.417  46.25179  64.38626  39.53508   1   1  -1
-   1059    326  14   0.417  44.85376  63.80686  39.49409   1   1  -1
-   1060    327  13  -0.834  58.00953  52.38584  37.67148  -1   1   1
-   1061    327  14   0.417  58.24242  51.47235  37.50553  -1   1   1
-   1062    327  14   0.417  57.26453  52.33853  38.27062  -1   1   1
-   1063    328  13  -0.834  50.62838  66.20855  42.36072   0   0  -1
-   1064    328  14   0.417  51.45434  66.68250  42.45770   0   0  -1
-   1065    328  14   0.417  49.99531  66.87945  42.10506   0   0  -1
-   1066    329  13  -0.834  53.69444  52.39171  45.41982   1   0   0
-   1067    329  14   0.417  53.84961  51.45739  45.55855   1   0   0
-   1068    329  14   0.417  52.75879  52.45359  45.22750   1   0   0
-   1069    330  13  -0.834  38.34038  60.92162  30.12773   2   0   0
-   1070    330  14   0.417  39.08908  61.47644  29.90887   2   0   0
-   1071    330  14   0.417  38.64185  60.39196  30.86585   2   0   0
-   1072    331  13  -0.834  48.03336  64.84935  43.13262  -1   0  -2
-   1073    331  14   0.417  48.90813  65.00919  43.48682  -1   0  -2
-   1074    331  14   0.417  47.46214  65.43367  43.63114  -1   0  -2
-   1075    332  13  -0.834  39.68760  66.88962  36.60665   2   0   0
-   1076    332  14   0.417  38.74743  66.72116  36.66944   2   0   0
-   1077    332  14   0.417  40.05009  66.08888  36.22764   2   0   0
-   1078    333  13  -0.834  51.94118  65.49897  51.83197   0  -1  -2
-   1079    333  14   0.417  52.71282  65.06165  51.47204   0  -1  -2
-   1080    333  14   0.417  51.22446  64.88225  51.68297   0  -1  -2
-   1081    334  13  -0.834  43.33066  57.53264  55.09930  -1   0  -2
-   1082    334  14   0.417  43.05496  56.76932  54.59178  -1   0  -2
-   1083    334  14   0.417  44.28179  57.55937  54.99503  -1   0  -2
-   1084    335  13  -0.834  47.70128  45.69178  52.17773  -1   3  -1
-   1085    335  14   0.417  47.54566  44.86273  52.63016  -1   3  -1
-   1086    335  14   0.417  48.58530  45.94693  52.44163  -1   3  -1
-   1087    336  13  -0.834  58.71603  41.81571  40.73899  -1   0   0
-   1088    336  14   0.417  57.77048  41.84330  40.88539  -1   0   0
-   1089    336  14   0.417  58.81275  41.43332  39.86682  -1   0   0
-   1090    337  13  -0.834  57.56034  60.98533  43.60766   0  -1   0
-   1091    337  14   0.417  56.67639  60.61816  43.59917   0  -1   0
-   1092    337  14   0.417  57.42830  61.92611  43.72486   0  -1   0
-   1093    338  13  -0.834  44.68088  65.08579  34.27880  -1   0   2
-   1094    338  14   0.417  45.54678  65.09564  34.68668  -1   0   2
-   1095    338  14   0.417  44.45037  64.15818  34.22739  -1   0   2
-   1096    339  13  -0.834  54.98236  48.04093  42.26075   0   0   0
-   1097    339  14   0.417  55.16505  47.86552  43.18384   0   0   0
-   1098    339  14   0.417  55.70493  48.59999  41.97513   0   0   0
-   1099    340  13  -0.834  60.57099  56.88773  56.53671   0   0   1
-   1100    340  14   0.417  60.67151  56.21616  29.83998   0   0   2
-   1101    340  14   0.417  61.34465  56.78824  55.98192   0   0   1
-   1102    341  13  -0.834  48.05045  49.69974  47.93542  -1   0   0
-   1103    341  14   0.417  48.70922  49.23613  48.45249  -1   0   0
-   1104    341  14   0.417  48.26410  49.48583  47.02721  -1   0   0
-   1105    342  13  -0.834  40.63207  55.77589  49.21695   1   0  -1
-   1106    342  14   0.417  40.84917  56.26844  50.00847   1   0  -1
-   1107    342  14   0.417  41.40772  55.85904  48.66226   1   0  -1
-   1108    343  13  -0.834  61.66015  42.71355  39.91223   0   0   0
-   1109    343  14   0.417  61.87748  41.86774  40.30419   0   0   0
-   1110    343  14   0.417  61.98864  42.65380  39.01514   0   0   0
-   1111    344  13  -0.834  38.52157  65.12766  57.04010   0  -1  -1
-   1112    344  14   0.417  38.04157  64.32142  56.85084   0  -1  -1
-   1113    344  14   0.417  39.36310  65.01535  56.59799   0  -1  -1
-   1114    345  13  -0.834  54.26556  44.72348  38.61852  -1   0   0
-   1115    345  14   0.417  54.65781  45.53245  38.94708  -1   0   0
-   1116    345  14   0.417  54.97105  44.29396  38.13473  -1   0   0
-   1117    346  13  -0.834  55.38993  55.61246  43.96322  -1   0   1
-   1118    346  14   0.417  54.74535  54.99107  43.62461  -1   0   1
-   1119    346  14   0.417  55.11835  55.77119  44.86726  -1   0   1
-   1120    347  13  -0.834  56.42023  55.00369  50.06211  -1  -1   0
-   1121    347  14   0.417  55.77599  55.59187  50.45611  -1  -1   0
-   1122    347  14   0.417  56.93756  54.68448  50.80151  -1  -1   0
-   1123    348  13  -0.834  45.79495  66.88952  36.56670   1   1  -1
-   1124    348  14   0.417  45.28578  66.71904  35.77429   1   1  -1
-   1125    348  14   0.417  46.57709  67.34552  36.25591   1   1  -1
-   1126    349  13  -0.834  62.75278  45.54084  32.23733   0   0   0
-   1127    349  14   0.417  62.61586  44.79986  31.64705   0   0   0
-   1128    349  14   0.417  62.96974  45.14017  33.07913   0   0   0
-   1129    350  13  -0.834  57.50625  65.62986  39.74454   0   0   0
-   1130    350  14   0.417  57.73342  64.85584  40.25983   0   0   0
-   1131    350  14   0.417  57.07082  66.21286  40.36642   0   0   0
-   1132    351  13  -0.834  55.96293  62.10636  50.17062   0   1  -1
-   1133    351  14   0.417  56.24333  61.70901  50.99507   0   1  -1
-   1134    351  14   0.417  56.67888  62.69531  49.93234   0   1  -1
-   1135    352  13  -0.834  37.45010  41.11856  53.00894   0   0   0
-   1136    352  14   0.417  37.99062  41.49514  53.70339   0   0   0
-   1137    352  14   0.417  37.83337  41.45341  52.19826   0   0   0
-   1138    353  13  -0.834  40.59344  47.85232  38.52244   1   0   1
-   1139    353  14   0.417  41.31256  47.71502  37.90580   1   0   1
-   1140    353  14   0.417  40.21612  48.69426  38.26747   1   0   1
-   1141    354  13  -0.834  60.77214  62.31711  30.33695   0   2  -1
-   1142    354  14   0.417  59.83662  62.43212  30.17023   0   2  -1
-   1143    354  14   0.417  60.97856  61.45964  29.96496   0   2  -1
-   1144    355  13  -0.834  47.83829  64.26042  48.43592   0   1  -1
-   1145    355  14   0.417  47.12209  64.85952  48.22523   0   1  -1
-   1146    355  14   0.417  47.44823  63.38856  48.37295   0   1  -1
-   1147    356  13  -0.834  38.69679  45.31108  42.13672   1   1   0
-   1148    356  14   0.417  39.20464  45.52138  41.35308   1   1   0
-   1149    356  14   0.417  37.90440  44.89009  41.80335   1   1   0
-   1150    357  13  -0.834  38.90832  47.67164  52.69089   0   1   0
-   1151    357  14   0.417  39.51269  48.14149  53.26554   0   1   0
-   1152    357  14   0.417  38.42834  48.36117  52.23218   0   1   0
-   1153    358  13  -0.834  45.13879  48.98199  29.96256   0   2   1
-   1154    358  14   0.417  44.63649  48.48457  30.60794   0   2   1
-   1155    358  14   0.417  44.70163  48.80464  56.50106   0   2   0
-   1156    359  13  -0.834  54.78460  57.58368  54.24956   1   1  -1
-   1157    359  14   0.417  54.71436  57.34891  55.17486   1   1  -1
-   1158    359  14   0.417  55.60599  58.07122  54.18735   1   1  -1
-   1159    360  13  -0.834  40.77006  67.09387  46.34204   0   0   1
-   1160    360  14   0.417  40.91087  66.51539  47.09156   0   0   1
-   1161    360  14   0.417  41.47386  67.73986  46.40192   0   0   1
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-   1166    362  14   0.417  46.37357  61.90548  30.72136   0   0   1
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-   1181    367  14   0.417  38.78516  47.21384  44.73589   2   0   0
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-   1190    370  14   0.417  58.48296  64.72380  38.60343  -1  -1  -2
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-   1201    374  13  -0.834  61.51337  41.63477  44.26291  -1  -1   0
-   1202    374  14   0.417  62.42662  41.58544  44.54543  -1  -1   0
-   1203    374  14   0.417  61.34749  68.16405  43.83907  -1  -2   0
-   1204    375  13  -0.834  57.73267  43.39213  33.64792   0  -1   0
-   1205    375  14   0.417  58.46456  43.28438  34.25535   0  -1   0
-   1206    375  14   0.417  58.09278  43.15396  32.79362   0  -1   0
-   1207    376  13  -0.834  63.51473  49.31549  51.59705  -1   1  -1
-   1208    376  14   0.417  63.13045  49.03534  50.76631  -1   1  -1
-   1209    376  14   0.417  62.84038  49.86142  52.00137  -1   1  -1
-   1210    377  13  -0.834  58.21462  44.79010  54.73553  -1  -1  -1
-   1211    377  14   0.417  58.08068  43.94884  55.17209  -1  -1  -1
-   1212    377  14   0.417  57.81645  44.67856  53.87224  -1  -1  -1
-   1213    378  13  -0.834  57.08090  55.14561  52.86183   0  -2   1
-   1214    378  14   0.417  57.05215  55.46811  53.76261   0  -2   1
-   1215    378  14   0.417  57.69965  54.41575  52.88786   0  -2   1
-   1216    379  13  -0.834  60.83502  54.45436  45.82182   1   0  -1
-   1217    379  14   0.417  61.05342  55.38616  45.83857   1   0  -1
-   1218    379  14   0.417  60.79443  54.20077  46.74392   1   0  -1
-   1219    380  13  -0.834  60.86442  48.23162  37.95658   0   0   2
-   1220    380  14   0.417  61.77710  48.43881  37.75572   0   0   2
-   1221    380  14   0.417  60.87611  47.30540  38.19788   0   0   2
-   1222    381  13  -0.834  43.21478  43.26953  44.97859   2   1  -1
-   1223    381  14   0.417  42.50778  42.78849  44.54850   2   1  -1
-   1224    381  14   0.417  43.42173  42.74895  45.75474   2   1  -1
-   1225    382  13  -0.834  39.01904  49.57571  48.28198   1  -1  -1
-   1226    382  14   0.417  38.68877  49.32064  47.42052   1  -1  -1
-   1227    382  14   0.417  38.42357  50.26661  48.57234   1  -1  -1
-   1228    383  13  -0.834  47.20253  45.34580  30.26781   0   0   1
-   1229    383  14   0.417  47.05738  44.40526  30.16508   0   0   1
-   1230    383  14   0.417  46.80592  45.73631  56.86044   0   0   0
-   1231    384  13  -0.834  44.57742  55.88746  33.53830   0  -1   0
-   1232    384  14   0.417  45.13093  56.49768  33.05096   0  -1   0
-   1233    384  14   0.417  44.41092  55.17196  32.92464   0  -1   0
-   1234    385  13  -0.834  42.17091  64.36626  51.74369   1   0   0
-   1235    385  14   0.417  41.78583  65.24128  51.69570   1   0   0
-   1236    385  14   0.417  41.41926  63.77568  51.79343   1   0   0
-   1237    386  13  -0.834  43.82615  43.47821  52.97551   0   0   0
-   1238    386  14   0.417  43.64099  42.56407  52.76025   0   0   0
-   1239    386  14   0.417  44.58924  43.43914  53.55207   0   0   0
-   1240    387  13  -0.834  63.58286  63.91035  38.47173   0  -1  -1
-   1241    387  14   0.417  64.14591  63.71296  39.22023   0  -1  -1
-   1242    387  14   0.417  62.70901  64.01191  38.84896   0  -1  -1
-   1243    388  13  -0.834  57.85225  42.19019  46.82252   1   1  -2
-   1244    388  14   0.417  57.61712  42.29475  47.74450   1   1  -2
-   1245    388  14   0.417  57.29406  42.81537  46.36013   1   1  -2
-   1246    389  13  -0.834  57.90802  64.30101  52.26362   1   0   1
-   1247    389  14   0.417  58.43907  64.81717  52.87010   1   0   1
-   1248    389  14   0.417  58.54387  63.78888  51.76396   1   0   1
-   1249    390  13  -0.834  53.18379  66.68791  54.05156   1  -2   0
-   1250    390  14   0.417  52.23394  66.79510  54.00115   1  -2   0
-   1251    390  14   0.417  53.33447  65.77140  53.82015   1  -2   0
-   1252    391  13  -0.834  56.95394  68.26036  36.42711  -1   1   1
-   1253    391  14   0.417  56.91362  41.83232  36.58445  -1   2   1
-   1254    391  14   0.417  57.79173  67.98998  36.80292  -1   1   1
-   1255    392  13  -0.834  64.19252  44.20158  54.88143   0   0   0
-   1256    392  14   0.417  64.09322  45.07899  54.51194   0   0   0
-   1257    392  14   0.417  63.39239  43.74201  54.62684   0   0   0
-   1258    393  13  -0.834  63.10536  65.42626  48.53464   0   0   0
-   1259    393  14   0.417  62.79665  64.63036  48.10166   0   0   0
-   1260    393  14   0.417  62.77768  65.35429  49.43112   0   0   0
-   1261    394  13  -0.834  49.28836  66.20367  32.27628   1  -1   0
-   1262    394  14   0.417  49.46858  65.88738  33.16155   1  -1   0
-   1263    394  14   0.417  49.29197  65.41476  31.73420   1  -1   0
-   1264    395  13  -0.834  46.11216  66.09570  44.77896   0  -1   0
-   1265    395  14   0.417  45.90309  66.07762  45.71287   0  -1   0
-   1266    395  14   0.417  45.36137  65.67813  44.35683   0  -1   0
-   1267    396  13  -0.834  41.43943  50.30026  52.32584   1   0   0
-   1268    396  14   0.417  41.39866  49.93140  51.44351   1   0   0
-   1269    396  14   0.417  40.92759  49.69528  52.86275   1   0   0
-   1270    397  13  -0.834  54.69177  57.80859  32.50623   0  -1  -1
-   1271    397  14   0.417  53.99890  57.66594  31.86139   0  -1  -1
-   1272    397  14   0.417  54.37599  57.37325  33.29806   0  -1  -1
-   1273    398  13  -0.834  43.56781  46.79065  37.17838   0   1   0
-   1274    398  14   0.417  43.18325  46.24795  36.49004   0   1   0
-   1275    398  14   0.417  44.03819  46.17194  37.73711   0   1   0
-   1276    399  13  -0.834  55.33436  45.90772  50.69068  -1   0   0
-   1277    399  14   0.417  55.55455  46.77982  51.01809  -1   0   0
-   1278    399  14   0.417  55.09425  46.04877  49.77488  -1   0   0
-   1279    400  13  -0.834  56.15383  51.87018  43.92178  -1   0   1
-   1280    400  14   0.417  55.25073  52.12373  44.11256  -1   0   1
-   1281    400  14   0.417  56.65027  52.68628  43.98319  -1   0   1
-   1282    401  13  -0.834  62.38946  50.01240  45.94802   0   1  -2
-   1283    401  14   0.417  62.43815  50.07607  44.99418   0   1  -2
-   1284    401  14   0.417  61.47369  50.19932  46.15457   0   1  -2
-   1285    402  13  -0.834  53.60920  58.35575  46.37412   0   0   1
-   1286    402  14   0.417  53.25556  59.03071  45.79481   0   0   1
-   1287    402  14   0.417  53.24753  57.53627  46.03666   0   0   1
-   1288    403  13  -0.834  43.13375  42.07203  50.04429   1   0   0
-   1289    403  14   0.417  43.76099  42.76922  49.85267   1   0   0
-   1290    403  14   0.417  42.35437  42.53016  50.35879   1   0   0
-   1291    404  13  -0.834  47.41498  59.41146  52.77687  -1  -1   0
-   1292    404  14   0.417  47.81303  59.83868  53.53534  -1  -1   0
-   1293    404  14   0.417  48.01011  59.60512  52.05261  -1  -1   0
-   1294    405  13  -0.834  63.75607  47.28104  38.80571   0   2  -1
-   1295    405  14   0.417  63.78573  48.20840  38.57042   0   2  -1
-   1296    405  14   0.417  37.08655  47.17376  39.44769   1   2  -1
-   1297    406  13  -0.834  46.67594  56.20863  44.42866   1   1   0
-   1298    406  14   0.417  45.82140  56.15280  44.00100   1   1   0
-   1299    406  14   0.417  46.48292  56.12468  45.36243   1   1   0
-   1300    407  13  -0.834  62.54251  68.21194  54.20445   0  -1   1
-   1301    407  14   0.417  63.31640  41.15490  53.73696   0   0   1
-   1302    407  14   0.417  62.78865  67.34176  54.51819   0  -1   1
-   1303    408  13  -0.834  60.27010  54.96049  39.87633   0   0   0
-   1304    408  14   0.417  59.62959  55.67175  39.88547   0   0   0
-   1305    408  14   0.417  61.04761  55.33233  40.29281   0   0   0
-   1306    409  13  -0.834  40.02595  44.30132  44.29580   0  -2   0
-   1307    409  14   0.417  39.70595  44.75009  45.07839   0  -2   0
-   1308    409  14   0.417  39.56836  44.72725  43.57092   0  -2   0
-   1309    410  13  -0.834  54.20011  41.08252  35.61017   0   1   0
-   1310    410  14   0.417  55.10396  68.23613  35.83794   0   0   0
-   1311    410  14   0.417  54.27044  41.57221  34.79072   0   1   0
-   1312    411  13  -0.834  60.64478  45.93023  50.84376   1   1  -1
-   1313    411  14   0.417  60.80088  46.54647  51.55941   1   1  -1
-   1314    411  14   0.417  61.20574  46.24077  50.13303   1   1  -1
-   1315    412  13  -0.834  44.55137  44.47403  38.16771   1   0  -1
-   1316    412  14   0.417  45.28189  43.86333  38.26597   1   0  -1
-   1317    412  14   0.417  43.77025  43.93754  38.30281   1   0  -1
-   1318    413  13  -0.834  58.08933  62.76987  30.45191   1  -1   0
-   1319    413  14   0.417  57.64138  63.31997  29.80927   1  -1   0
-   1320    413  14   0.417  57.43674  62.11708  30.70545   1  -1   0
-   1321    414  13  -0.834  55.65273  56.71117  38.74877   1   0   1
-   1322    414  14   0.417  56.53260  56.59636  39.10779   1   0   1
-   1323    414  14   0.417  55.14964  55.98047  39.10825   1   0   1
-   1324    415  13  -0.834  55.50009  51.16952  38.77962   0   0   0
-   1325    415  14   0.417  54.95350  51.23711  37.99672   0   0   0
-   1326    415  14   0.417  55.53220  50.23190  38.96963   0   0   0
-   1327    416  13  -0.834  47.64702  52.79911  31.71446   0  -1   0
-   1328    416  14   0.417  48.52504  53.09556  31.47481   0  -1   0
-   1329    416  14   0.417  47.06032  53.44853  31.32681   0  -1   0
-   1330    417  13  -0.834  49.26727  42.35880  39.18566   1   1  -2
-   1331    417  14   0.417  50.02784  42.93912  39.15429   1   1  -2
-   1332    417  14   0.417  49.46495  41.74196  39.89040   1   1  -2
-   1333    418  13  -0.834  47.22542  64.65021  35.82232   1  -1   0
-   1334    418  14   0.417  46.76114  65.20346  36.45050   1  -1   0
-   1335    418  14   0.417  47.98585  65.16966  35.56120   1  -1   0
-   1336    419  13  -0.834  58.53686  56.85468  40.78587   1   1   0
-   1337    419  14   0.417  58.45283  56.63469  41.71365   1   1   0
-   1338    419  14   0.417  58.36285  57.79507  40.74550   1   1   0
-   1339    420  13  -0.834  50.09436  46.17981  48.16619  -1  -1  -2
-   1340    420  14   0.417  50.67249  45.42897  48.30138  -1  -1  -2
-   1341    420  14   0.417  50.49629  46.88624  48.67183  -1  -1  -2
-   1342    421  13  -0.834  42.30297  57.95379  33.48633   0  -1   1
-   1343    421  14   0.417  41.56921  57.39445  33.23136   0  -1   1
-   1344    421  14   0.417  43.00718  57.34235  33.70193   0  -1   1
-   1345    422  13  -0.834  45.76518  43.79811  54.82490   0  -1   0
-   1346    422  14   0.417  46.45133  43.55343  54.20397   0  -1   0
-   1347    422  14   0.417  45.87205  43.18693  55.55379   0  -1   0
-   1348    423  13  -0.834  59.33326  61.34125  37.96927  -1  -1   1
-   1349    423  14   0.417  59.29007  62.29004  38.08827  -1  -1   1
-   1350    423  14   0.417  59.90006  61.03609  38.67769  -1  -1   1
-   1351    424  13  -0.834  40.95662  63.48104  42.72192   1  -1   0
-   1352    424  14   0.417  40.33618  63.69074  42.02383   1  -1   0
-   1353    424  14   0.417  41.73946  63.17568  42.26346   1  -1   0
-   1354    425  13  -0.834  38.13662  59.25720  46.08402   1  -1  -1
-   1355    425  14   0.417  38.31499  59.03616  46.99811   1  -1  -1
-   1356    425  14   0.417  38.55502  58.55783  45.58196   1  -1  -1
-   1357    426  13  -0.834  48.88681  66.85051  54.82298   1  -2   0
-   1358    426  14   0.417  49.16879  67.45078  54.13275   1  -2   0
-   1359    426  14   0.417  49.42353  66.06836  54.69484   1  -2   0
-   1360    427  13  -0.834  45.88049  57.05477  48.46508   0   0  -1
-   1361    427  14   0.417  45.73709  57.90911  48.05793   0   0  -1
-   1362    427  14   0.417  45.83791  57.22701  49.40569   0   0  -1
-   1363    428  13  -0.834  39.37333  50.31613  37.93447   0   1   0
-   1364    428  14   0.417  39.11456  50.97624  37.29140   0   1   0
-   1365    428  14   0.417  38.97424  50.60960  38.75352   0   1   0
-   1366    429  13  -0.834  37.89753  62.82745  47.39297   0  -1   0
-   1367    429  14   0.417  38.39122  62.78202  46.57414   0  -1   0
-   1368    429  14   0.417  37.01605  63.08963  47.12747   0  -1   0
-   1369    430  13  -0.834  43.16514  41.31420  47.01379   0   1   0
-   1370    430  14   0.417  42.71409  41.22965  47.85382   0   1   0
-   1371    430  14   0.417  44.05112  68.36565  47.18386   0   0   0
-   1372    431  13  -0.834  47.03179  42.44477  42.46475   1   0   0
-   1373    431  14   0.417  46.12350  42.65285  42.24573   1   0   0
-   1374    431  14   0.417  47.53228  43.19970  42.15516   1   0   0
-   1375    432  13  -0.834  55.35894  54.15040  46.85340   0  -1   0
-   1376    432  14   0.417  54.76544  53.43667  46.61975   0  -1   0
-   1377    432  14   0.417  56.17133  53.71318  47.10853   0  -1   0
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-   1379    433  14   0.417  46.53490  56.00706  38.63987  -1  -2   1
-   1380    433  14   0.417  47.07459  54.61953  38.91449  -1  -2   1
-   1381    434  13  -0.834  57.16336  58.62297  32.33349  -1   0   2
-   1382    434  14   0.417  57.63330  57.80350  32.48798  -1   0   2
-   1383    434  14   0.417  56.24209  58.36680  32.29014  -1   0   2
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-   1385    435  14   0.417  37.24274  47.21497  55.48268   0   1  -1
-   1386    435  14   0.417  37.36000  46.89905  56.95860   0   1  -1
-   1387    436  13  -0.834  48.77030  41.06015  29.86683   2   1   0
-   1388    436  14   0.417  48.81141  67.97117  56.39997   2   0  -1
-   1389    436  14   0.417  49.05230  67.78232  30.51123   2   0   0
-   1390    437  13  -0.834  49.10149  56.15638  36.66346   0   0   1
-   1391    437  14   0.417  48.50786  55.61659  36.14146   0   0   1
-   1392    437  14   0.417  48.61812  56.33305  37.47053   0   0   1
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-   1394    438  14   0.417  58.20240  59.10993  30.87296   0  -1   1
-   1395    438  14   0.417  57.30076  59.81721  29.88367   0  -1   1
-   1396    439  13  -0.834  59.37068  41.03089  37.87324   1   0   0
-   1397    439  14   0.417  59.56889  41.95335  37.71194   1   0   0
-   1398    439  14   0.417  60.22643  67.97433  37.90167   1  -1   0
-   1399    440  13  -0.834  38.32241  55.03397  50.58952   1   0   0
-   1400    440  14   0.417  38.22793  54.19584  50.13692   1   0   0
-   1401    440  14   0.417  39.21785  55.31153  50.39614   1   0   0
-   1402    441  13  -0.834  36.94673  59.01778  33.00159   1  -1   2
-   1403    441  14   0.417  36.95260  59.97305  32.94091   1  -1   2
-   1404    441  14   0.417  63.71798  58.82680  33.72245   0  -1   2
-   1405    442  13  -0.834  62.50746  54.84239  54.03343   0  -1   0
-   1406    442  14   0.417  61.69710  54.35984  54.19681   0  -1   0
-   1407    442  14   0.417  63.09119  54.20097  53.62833   0  -1   0
-   1408    443  13  -0.834  40.59690  62.80012  38.69405   1  -1   1
-   1409    443  14   0.417  41.53881  62.90970  38.82458   1  -1   1
-   1410    443  14   0.417  40.36980  62.03187  39.21794   1  -1   1
-   1411    444  13  -0.834  37.67477  67.71471  42.59127   0  -1  -1
-   1412    444  14   0.417  38.12213  68.13627  41.85751   0  -1  -1
-   1413    444  14   0.417  38.28279  67.03643  42.88534   0  -1  -1
-   1414    445  13  -0.834  42.73681  50.65782  33.30839   1   1   0
-   1415    445  14   0.417  42.84587  51.15085  34.12157   1   1   0
-   1416    445  14   0.417  42.32631  51.27747  32.70527   1   1   0
-   1417    446  13  -0.834  37.13349  57.05842  55.81927   0   0   0
-   1418    446  14   0.417  37.95375  57.53453  55.68979   0   0   0
-   1419    446  14   0.417  36.99014  56.59807  54.99236   0   0   0
-   1420    447  13  -0.834  61.08039  63.50929  36.52096  -1   0   0
-   1421    447  14   0.417  60.44389  63.87414  37.13579  -1   0   0
-   1422    447  14   0.417  61.70642  63.04107  37.07331  -1   0   0
-   1423    448  13  -0.834  57.12289  46.04019  38.75954   0   0   0
-   1424    448  14   0.417  56.81351  45.55997  39.52760   0   0   0
-   1425    448  14   0.417  57.99543  45.68504  38.58988   0   0   0
-   1426    449  13  -0.834  45.45003  49.45347  49.54397   0   0  -1
-   1427    449  14   0.417  45.96611  49.34591  48.74502   0   0  -1
-   1428    449  14   0.417  46.09930  49.60861  50.22999   0   0  -1
-   1429    450  13  -0.834  37.77009  64.51990  42.66941   1   0   0
-   1430    450  14   0.417  38.49339  64.80040  43.23011   1   0   0
-   1431    450  14   0.417  38.14071  64.50928  41.78694   1   0   0
-   1432    451  13  -0.834  45.78323  57.65378  39.37062   1   0   0
-   1433    451  14   0.417  46.03758  58.03295  40.21190   1   0   0
-   1434    451  14   0.417  44.96217  58.09258  39.14803   1   0   0
-   1435    452  13  -0.834  56.96672  60.41636  47.59314   0  -1   1
-   1436    452  14   0.417  56.18373  60.11455  48.05365   0  -1   1
-   1437    452  14   0.417  56.65889  61.13663  47.04297   0  -1   1
-   1438    453  13  -0.834  52.44356  65.82746  35.82081  -1  -1   0
-   1439    453  14   0.417  53.10567  65.14225  35.91211  -1  -1   0
-   1440    453  14   0.417  52.93741  66.64611  35.86748  -1  -1   0
-   1441    454  13  -0.834  50.70912  51.42252  40.30021   0   0  -1
-   1442    454  14   0.417  50.97387  50.70177  39.72866   0   0  -1
-   1443    454  14   0.417  50.17774  51.98938  39.74116   0   0  -1
-   1444    455  13  -0.834  39.22290  45.94023  39.69239   2   1  -1
-   1445    455  14   0.417  39.63836  46.66722  39.22859   2   1  -1
-   1446    455  14   0.417  38.97218  45.32685  39.00164   2   1  -1
-   1447    456  13  -0.834  43.73041  61.86387  55.46954   2   0   0
-   1448    456  14   0.417  43.61274  62.32163  56.30192   2   0   0
-   1449    456  14   0.417  43.90401  62.55964  54.83549   2   0   0
-   1450    457  13  -0.834  61.51877  56.42039  33.84869   0   0   1
-   1451    457  14   0.417  62.17805  55.74211  33.70200   0   0   1
-   1452    457  14   0.417  62.00943  57.15723  34.21276   0   0   1
-   1453    458  13  -0.834  51.72050  63.63199  42.34406   1   0   1
-   1454    458  14   0.417  51.24482  64.43296  42.56407   1   0   1
-   1455    458  14   0.417  52.62118  63.92057  42.19669   1   0   1
-   1456    459  13  -0.834  54.73666  56.51839  51.73687   0   0  -1
-   1457    459  14   0.417  54.77503  56.56844  52.69200   0   0  -1
-   1458    459  14   0.417  54.91702  57.41111  51.44234   0   0  -1
-   1459    460  13  -0.834  50.97984  54.35591  33.27919   0   1   0
-   1460    460  14   0.417  50.47200  55.12727  33.02747   0   1   0
-   1461    460  14   0.417  50.36917  53.82187  33.78725   0   1   0
-   1462    461  13  -0.834  44.82656  54.45280  36.09973   1   0   2
-   1463    461  14   0.417  45.75766  54.23599  36.14740   1   0   2
-   1464    461  14   0.417  44.76968  55.11700  35.41283   1   0   2
-   1465    462  13  -0.834  58.05791  56.64716  55.29041   1   1   0
-   1466    462  14   0.417  58.98499  56.81997  55.45441   1   1   0
-   1467    462  14   0.417  57.82639  55.96338  55.91897   1   1   0
-   1468    463  13  -0.834  55.95112  61.02029  30.79757   1   0   1
-   1469    463  14   0.417  55.28483  61.63344  30.48711   1   0   1
-   1470    463  14   0.417  55.45357  60.27206  31.12748   1   0   1
-   1471    464  13  -0.834  54.80996  46.88659  45.41700  -1   0   0
-   1472    464  14   0.417  55.42348  46.16300  45.28950  -1   0   0
-   1473    464  14   0.417  54.08129  46.68997  44.82826  -1   0   0
-   1474    465  13  -0.834  60.19361  64.43268  31.92053   0  -1   2
-   1475    465  14   0.417  60.05792  63.85315  32.67017   0  -1   2
-   1476    465  14   0.417  60.47170  63.84993  31.21392   0  -1   2
-   1477    466  13  -0.834  45.55496  65.56032  30.88251   0  -1   1
-   1478    466  14   0.417  45.97644  64.70102  30.89691   0  -1   1
-   1479    466  14   0.417  45.82502  65.97384  31.70248   0  -1   1
-   1480    467  13  -0.834  52.92714  44.06759  29.88429   0   1   0
-   1481    467  14   0.417  52.39641  43.38446  30.29405   0   1   0
-   1482    467  14   0.417  53.79372  43.96686  30.27818   0   1   0
-   1483    468  13  -0.834  40.71534  55.31247  44.93070   1   0   0
-   1484    468  14   0.417  39.81994  55.07165  45.16841   1   0   0
-   1485    468  14   0.417  41.16802  54.47609  44.82218   1   0   0
-   1486    469  13  -0.834  64.04777  59.80626  42.91634   0  -1  -1
-   1487    469  14   0.417  37.09051  60.51146  43.41377   1  -1  -1
-   1488    469  14   0.417  37.01609  59.00291  43.31068   1  -1  -1
-   1489    470  13  -0.834  57.05030  49.72625  41.88829  -1   1   1
-   1490    470  14   0.417  56.75150  50.53290  42.30818  -1   1   1
-   1491    470  14   0.417  57.52176  50.02159  41.10935  -1   1   1
-   1492    471  13  -0.834  62.59447  67.67898  41.14714  -2  -2   1
-   1493    471  14   0.417  63.45155  67.57764  41.56112  -2  -2   1
-   1494    471  14   0.417  61.96974  67.40478  41.81854  -2  -2   1
-   1495    472  13  -0.834  62.98029  58.34420  35.34278   0   0   1
-   1496    472  14   0.417  62.45371  58.26151  36.13783   0   0   1
-   1497    472  14   0.417  63.83636  58.64077  35.65169   0   0   1
-   1498    473  13  -0.834  63.44584  56.74146  44.14484   0   1  -2
-   1499    473  14   0.417  64.13590  56.53036  44.77371   0   1  -2
-   1500    473  14   0.417  62.70665  57.02149  44.68470   0   1  -2
-   1501    474  13  -0.834  44.05905  56.56929  51.60681   1   0  -1
-   1502    474  14   0.417  43.57850  56.15764  52.32504   1   0  -1
-   1503    474  14   0.417  43.90344  55.99747  50.85512   1   0  -1
-   1504    475  13  -0.834  37.49588  59.31379  39.05252   0   0   0
-   1505    475  14   0.417  37.07904  58.45297  39.09112   0   0   0
-   1506    475  14   0.417  37.58867  59.49374  38.11696   0   0   0
-   1507    476  13  -0.834  54.75747  41.52122  56.48609  -1   1   0
-   1508    476  14   0.417  54.79987  42.39714  56.86981  -1   1   0
-   1509    476  14   0.417  54.80582  41.67034  55.54179  -1   1   0
-   1510    477  13  -0.834  42.91665  58.39379  47.91495   1   0   0
-   1511    477  14   0.417  43.70923  58.91951  47.80683   1   0   0
-   1512    477  14   0.417  42.28811  58.98861  48.32409   1   0   0
-   1513    478  13  -0.834  60.63731  64.78822  56.03697  -2   1  -1
-   1514    478  14   0.417  60.86485  63.91302  56.35082  -2   1  -1
-   1515    478  14   0.417  60.50973  65.30321  56.83369  -2   1  -1
-   1516    479  13  -0.834  52.85180  54.69512  43.09842   0   0   1
-   1517    479  14   0.417  52.31485  55.13373  42.43846   0   0   1
-   1518    479  14   0.417  53.08000  53.85428  42.70200   0   0   1
-   1519    480  13  -0.834  51.49497  54.97356  38.95012  -2   1  -1
-   1520    480  14   0.417  50.77717  54.34090  38.97811  -2   1  -1
-   1521    480  14   0.417  51.51597  55.35169  39.82923  -2   1  -1
-   1522    481  13  -0.834  40.46924  62.02458  56.36341   1   0  -1
-   1523    481  14   0.417  40.45814  61.65439  55.48076   1   0  -1
-   1524    481  14   0.417  40.81799  62.90856  56.24853   1   0  -1
-   1525    482  13  -0.834  52.26692  56.29032  45.24820   0   2   1
-   1526    482  14   0.417  51.65227  56.79794  44.71834   0   2   1
-   1527    482  14   0.417  52.43092  55.49973  44.73408   0   2   1
-   1528    483  13  -0.834  53.46372  44.63556  52.39623  -1   1   1
-   1529    483  14   0.417  53.51664  45.03502  53.26448  -1   1   1
-   1530    483  14   0.417  54.08491  45.13343  51.86474  -1   1   1
-   1531    484  13  -0.834  42.90202  49.87822  40.32919   0   2   1
-   1532    484  14   0.417  42.40392  49.63281  41.10889   0   2   1
-   1533    484  14   0.417  42.31302  50.45172  39.83885   0   2   1
-   1534    485  13  -0.834  43.07357  64.57931  39.44006   2   1   1
-   1535    485  14   0.417  42.79300  64.80186  38.55237   2   1   1
-   1536    485  14   0.417  43.26869  65.42268  39.84860   2   1   1
-   1537    486  13  -0.834  38.86691  42.35197  55.12826   1   1  -1
-   1538    486  14   0.417  38.06621  42.87541  55.16185   1   1  -1
-   1539    486  14   0.417  39.52681  42.89488  55.55954   1   1  -1
-   1540    487  13  -0.834  59.15412  47.19863  55.46904   0  -1   0
-   1541    487  14   0.417  59.83963  46.99833  56.10636   0  -1   0
-   1542    487  14   0.417  58.74433  46.35364  55.28381   0  -1   0
-   1543    488  13  -0.834  52.12071  45.94110  44.23903   1   1   0
-   1544    488  14   0.417  51.89927  45.05144  44.51416   1   1   0
-   1545    488  14   0.417  52.26697  45.87115  43.29566   1   1   0
-   1546    489  13  -0.834  41.73140  52.23741  31.27732   0   0   1
-   1547    489  14   0.417  40.84403  52.55314  31.44796   0   0   1
-   1548    489  14   0.417  41.81503  52.26011  30.32405   0   0   1
-   1549    490  13  -0.834  38.46034  66.01701  52.27886   1   0  -1
-   1550    490  14   0.417  39.39276  66.02392  52.49517   1   0  -1
-   1551    490  14   0.417  38.11246  66.80769  52.69121   1   0  -1
-   1552    491  13  -0.834  42.13838  67.12262  54.88509   0   0  -3
-   1553    491  14   0.417  42.22460  67.38235  53.96784   0   0  -3
-   1554    491  14   0.417  42.96673  67.38388  55.28736   0   0  -3
-   1555    492  13  -0.834  37.89607  66.86351  46.16867  -1  -1  -1
-   1556    492  14   0.417  38.03129  66.98073  47.10899  -1  -1  -1
-   1557    492  14   0.417  38.75367  66.60168  45.83369  -1  -1  -1
-   1558    493  13  -0.834  40.37538  58.21424  30.88318   0  -1   0
-   1559    493  14   0.417  41.23010  58.63566  30.79307   0  -1   0
-   1560    493  14   0.417  40.45502  57.40101  30.38463   0  -1   0
-   1561    494  13  -0.834  54.56531  48.85249  32.17940   1  -2   2
-   1562    494  14   0.417  54.90082  48.98086  31.29216   1  -2   2
-   1563    494  14   0.417  54.03604  49.63141  32.35086   1  -2   2
-   1564    495  13  -0.834  63.56488  49.70113  37.88594   0  -1   1
-   1565    495  14   0.417  63.93261  49.40780  37.05228   0  -1   1
-   1566    495  14   0.417  63.98151  50.54765  38.04739   0  -1   1
-   1567    496  13  -0.834  39.26126  54.76920  54.71493   2  -1   2
-   1568    496  14   0.417  38.75402  55.21237  54.03483   2  -1   2
-   1569    496  14   0.417  38.67139  54.73109  55.46781   2  -1   2
-   1570    497  13  -0.834  42.78607  47.20625  49.30057   2  -1   0
-   1571    497  14   0.417  42.93670  46.34815  48.90404   2  -1   0
-   1572    497  14   0.417  43.53800  47.33917  49.87780   2  -1   0
-   1573    498  13  -0.834  59.99490  55.30114  50.55687   0   1  -1
-   1574    498  14   0.417  60.84158  55.66821  50.81111   0   1  -1
-   1575    498  14   0.417  59.38335  56.03363  50.63237   0   1  -1
-   1576    499  13  -0.834  57.95276  49.30660  54.37087   1  -1  -1
-   1577    499  14   0.417  57.34184  49.29544  55.10769   1  -1  -1
-   1578    499  14   0.417  58.55272  48.58151  54.54557   1  -1  -1
-   1579    500  13  -0.834  43.43041  64.04345  57.10111   1  -1  -1
-   1580    500  14   0.417  43.03742  64.07155  30.60210   1  -1   0
-   1581    500  14   0.417  44.26016  64.51104  29.82515   1  -1   0
-   1582    501  13  -0.834  40.71066  57.82778  50.85579   1  -1  -1
-   1583    501  14   0.417  41.04411  57.83612  51.75299   1  -1  -1
-   1584    501  14   0.417  40.96886  58.67633  50.49590   1  -1  -1
-   1585    502  13  -0.834  61.21331  60.53661  39.63578   1  -1   0
-   1586    502  14   0.417  61.87151  61.23113  39.61011   1  -1   0
-   1587    502  14   0.417  61.32085  60.13583  40.49837   1  -1   0
-   1588    503  13  -0.834  43.54081  65.33296  49.47114   1  -1  -1
-   1589    503  14   0.417  42.67637  65.41138  49.06762   1  -1  -1
-   1590    503  14   0.417  43.36562  64.99829  50.35065   1  -1  -1
-   1591    504  13  -0.834  50.27329  53.06087  30.87109  -1   0   1
-   1592    504  14   0.417  50.38769  53.42204  29.99204  -1   0   1
-   1593    504  14   0.417  50.86354  53.57620  31.42092  -1   0   1
-   1594    505  13  -0.834  40.29157  66.01889  32.67757   0  -1   0
-   1595    505  14   0.417  40.18198  66.27998  31.76320   0  -1   0
-   1596    505  14   0.417  39.39873  65.90460  33.00317   0  -1   0
-   1597    506  13  -0.834  48.15372  67.97019  44.25255   1  -1   1
-   1598    506  14   0.417  47.34263  67.52534  44.49854   1  -1   1
-   1599    506  14   0.417  47.87159  41.31478  43.68328   1   0   1
-   1600    507  13  -0.834  53.38019  63.98437  38.13827   0   0  -1
-   1601    507  14   0.417  54.19463  63.69976  37.72362   0   0  -1
-   1602    507  14   0.417  53.59582  64.82739  38.53711   0   0  -1
-   1603    508  13  -0.834  40.87597  58.12305  53.50808   0   0   0
-   1604    508  14   0.417  40.17916  58.26636  54.14852   0   0   0
-   1605    508  14   0.417  41.66044  58.48234  53.92256   0   0   0
-   1606    509  13  -0.834  38.19887  52.28056  36.30714   2   0  -1
-   1607    509  14   0.417  38.20463  53.19038  36.60452   2   0  -1
-   1608    509  14   0.417  38.09924  52.33929  35.35695   2   0  -1
-   1609    510  13  -0.834  49.63883  57.32410  43.72359   0  -1   0
-   1610    510  14   0.417  49.72446  58.17232  43.28833   0  -1   0
-   1611    510  14   0.417  48.76183  57.33851  44.10688   0  -1   0
-   1612    511  13  -0.834  42.58791  59.61362  29.86455   1   0   0
-   1613    511  14   0.417  43.07246  58.91969  56.78877   1   0  -1
-   1614    511  14   0.417  42.69535  60.38141  56.67447   1   0  -1
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-   1616    512  14   0.417  50.90477  61.15450  47.90663  -1   0  -1
-   1617    512  14   0.417  50.20825  61.66875  46.66473  -1   0  -1
-   1618    513  13  -0.834  43.18406  55.61939  48.08539   1   0   0
-   1619    513  14   0.417  43.11229  56.55752  47.90932   1   0   0
-   1620    513  14   0.417  44.01330  55.36231  47.68228   1   0   0
-   1621    514  13  -0.834  54.67377  64.76817  41.62522   1   0   1
-   1622    514  14   0.417  54.39407  65.19031  40.81294   1   0   1
-   1623    514  14   0.417  55.29742  65.38243  42.01250   1   0   1
-   1624    515  13  -0.834  53.87383  68.12810  51.72031   0  -1   0
-   1625    515  14   0.417  53.06918  41.24938  51.55887   0   0   0
-   1626    515  14   0.417  53.74278  67.72971  52.58074   0  -1   0
-   1627    516  13  -0.834  38.24785  41.26767  33.50598   2   0   0
-   1628    516  14   0.417  38.16490  67.75301  33.15337   2  -1   0
-   1629    516  14   0.417  37.95757  41.83753  32.79377   2   0   0
-   1630    517  13  -0.834  47.35008  61.96125  42.94580   2  -2   0
-   1631    517  14   0.417  47.46077  62.90828  43.03015   2  -2   0
-   1632    517  14   0.417  47.09087  61.83022  42.03373   2  -2   0
-   1633    518  13  -0.834  40.55210  54.00820  41.89137   1  -1   1
-   1634    518  14   0.417  39.80099  54.24986  41.34946   1  -1   1
-   1635    518  14   0.417  40.19429  53.40377  42.54166   1  -1   1
-   1636    519  13  -0.834  57.17705  64.40362  55.44286   1  -1  -1
-   1637    519  14   0.417  56.34510  64.78670  55.72097   1  -1  -1
-   1638    519  14   0.417  57.64987  65.12814  55.03330   1  -1  -1
-   1639    520  13  -0.834  41.86955  59.84132  42.65268   0  -1   1
-   1640    520  14   0.417  41.72011  59.11980  43.26367   0  -1   1
-   1641    520  14   0.417  42.24995  60.53605  43.19017   0  -1   1
-   1642    521  13  -0.834  61.62566  57.26645  46.18447   0  -1  -1
-   1643    521  14   0.417  60.68119  57.41642  46.22577   0  -1  -1
-   1644    521  14   0.417  61.98987  57.84356  46.85569   0  -1  -1
-   1645    522  13  -0.834  46.82701  65.68647  41.03579   0   0   0
-   1646    522  14   0.417  46.01385  65.85266  41.51264   0   0   0
-   1647    522  14   0.417  47.44009  65.38297  41.70531   0   0   0
-   1648    523  13  -0.834  54.12960  45.94549  32.81485   0   0   1
-   1649    523  14   0.417  53.25962  45.65636  32.53955   0   0   1
-   1650    523  14   0.417  54.18942  46.85072  32.50950   0   0   1
-   1651    524  13  -0.834  43.71268  59.97805  32.34985   1   1   0
-   1652    524  14   0.417  43.46300  59.27568  32.95033   1   1   0
-   1653    524  14   0.417  42.94131  60.10757  31.79808   1   1   0
-   1654    525  13  -0.834  50.10604  48.47250  49.62054   1   0  -2
-   1655    525  14   0.417  50.96037  48.77303  49.31064   1   0  -2
-   1656    525  14   0.417  50.19320  48.44287  50.57331   1   0  -2
-   1657    526  13  -0.834  54.68660  60.38920  43.62499   0   0   0
-   1658    526  14   0.417  54.62862  59.85089  42.83561   0   0   0
-   1659    526  14   0.417  53.78667  60.44045  43.94712   0   0   0
-   1660    527  13  -0.834  56.35115  44.75736  40.87552   0  -1  -1
-   1661    527  14   0.417  56.99705  44.99197  41.54186   0  -1  -1
-   1662    527  14   0.417  55.55387  44.56808  41.37024   0  -1  -1
-   1663    528  13  -0.834  48.77009  62.36934  40.44473   0  -1   0
-   1664    528  14   0.417  49.30266  62.60520  41.20432   0  -1   0
-   1665    528  14   0.417  49.04689  62.97756  39.75939   0  -1   0
-   1666    529  13  -0.834  45.88757  58.55209  41.94547   0   1   0
-   1667    529  14   0.417  46.76719  58.27665  42.20365   0   1   0
-   1668    529  14   0.417  45.35604  57.75963  42.02128   0   1   0
-   1669    530  13  -0.834  39.44116  52.22097  43.65725   1   0   2
-   1670    530  14   0.417  39.30570  52.06689  44.59221   1   0   2
-   1671    530  14   0.417  38.61744  52.60378  43.35530   1   0   2
-   1672    531  13  -0.834  43.95976  66.73852  41.23250   1   0   1
-   1673    531  14   0.417  44.64454  67.13772  40.69588   1   0   1
-   1674    531  14   0.417  43.40678  67.47232  41.50081   1   0   1
-   1675    532  13  -0.834  62.99634  65.50241  54.70446   0  -1  -1
-   1676    532  14   0.417  63.58398  64.98613  55.25617   0  -1  -1
-   1677    532  14   0.417  62.12519  65.14960  54.88585   0  -1  -1
-   1678    533  13  -0.834  62.92898  53.27582  44.77167   0   0   0
-   1679    533  14   0.417  62.08998  53.60880  45.09018   0   0   0
-   1680    533  14   0.417  62.85751  52.32504  44.85618   0   0   0
-   1681    534  13  -0.834  63.31201  43.08081  48.29805  -1   0  -1
-   1682    534  14   0.417  63.01276  42.23705  47.95930  -1   0  -1
-   1683    534  14   0.417  63.67142  43.53221  47.53431  -1   0  -1
-   1684    535  13  -0.834  47.11867  63.34781  55.06249   0   0  -1
-   1685    535  14   0.417  47.19267  64.30022  55.00160   0   0  -1
-   1686    535  14   0.417  46.22495  63.15783  54.77716   0   0  -1
-   1687    536  13  -0.834  60.37216  67.91341  52.27568  -1   0   0
-   1688    536  14   0.417  61.05051  68.14950  52.90839  -1   0   0
-   1689    536  14   0.417  60.81546  67.93922  51.42771  -1   0   0
-   1690    537  13  -0.834  60.04315  43.26291  35.25445  -1   1   1
-   1691    537  14   0.417  60.42501  44.05815  35.62593  -1   1   1
-   1692    537  14   0.417  60.79709  42.72574  35.01102  -1   1   1
-   1693    538  13  -0.834  53.03851  55.52589  47.75769   0   0  -1
-   1694    538  14   0.417  53.93635  55.46537  47.43136   0   0  -1
-   1695    538  14   0.417  52.51527  55.73342  46.98347   0   0  -1
-   1696    539  13  -0.834  37.91895  50.43697  56.37325   0   0   0
-   1697    539  14   0.417  37.51622  49.56884  56.35299   0   0   0
-   1698    539  14   0.417  38.37591  50.50915  55.53527   0   0   0
-   1699    540  13  -0.834  50.50006  63.56852  38.27177   1   1   0
-   1700    540  14   0.417  50.22462  63.18436  37.43944   1   1   0
-   1701    540  14   0.417  51.44083  63.71275  38.16986   1   1   0
-   1702    541  13  -0.834  49.44600  43.95446  42.01861   0   0   1
-   1703    541  14   0.417  49.59639  44.80378  41.60354   0   0   1
-   1704    541  14   0.417  49.73882  44.07372  42.92211   0   0   1
-   1705    542  13  -0.834  50.98365  47.23031  39.51901   1   0   1
-   1706    542  14   0.417  51.18743  48.09631  39.16579   1   0   1
-   1707    542  14   0.417  50.03928  47.13635  39.39410   1   0   1
-   1708    543  13  -0.834  45.54625  60.20130  44.30493   0   0   2
-   1709    543  14   0.417  46.27140  60.62480  43.84553   0   0   2
-   1710    543  14   0.417  45.09838  59.69256  43.62904   0   0   2
-   1711    544  13  -0.834  60.48207  53.69772  48.42686   0   0   1
-   1712    544  14   0.417  60.03677  54.31581  49.00644   0   0   1
-   1713    544  14   0.417  59.89364  52.94407  48.38216   0   0   1
-   1714    545  13  -0.834  63.04952  45.83903  48.97963  -1   1   1
-   1715    545  14   0.417  63.88202  45.63831  49.40729  -1   1   1
-   1716    545  14   0.417  62.76408  45.00498  48.60667  -1   1   1
-   1717    546  13  -0.834  40.62890  44.95273  52.60003   2  -1  -2
-   1718    546  14   0.417  41.29110  45.55853  52.26721   2  -1  -2
-   1719    546  14   0.417  40.33885  45.34348  53.42431   2  -1  -2
-   1720    547  13  -0.834  39.91743  46.12102  55.72693  -1   1  -1
-   1721    547  14   0.417  40.70381  45.68274  56.05216  -1   1  -1
-   1722    547  14   0.417  39.19323  45.65943  56.14967  -1   1  -1
-   1723    548  13  -0.834  42.06829  45.07566  41.79962   0   0  -1
-   1724    548  14   0.417  41.61985  45.91039  41.93531   0   0  -1
-   1725    548  14   0.417  41.86481  44.56390  42.58253   0   0  -1
-   1726    549  13  -0.834  44.17588  49.40877  37.86902   1   1   0
-   1727    549  14   0.417  43.85185  49.35470  38.76808   1   1   0
-   1728    549  14   0.417  43.95346  48.56183  37.48242   1   1   0
-   1729    550  13  -0.834  52.64793  63.92130  45.68237   0   1   0
-   1730    550  14   0.417  52.63502  62.96908  45.58561   0   1   0
-   1731    550  14   0.417  52.43571  64.07178  46.60356   0   1   0
-   1732    551  13  -0.834  51.57615  43.64864  38.83377   1   1   0
-   1733    551  14   0.417  51.74260  43.03820  38.11551   1   1   0
-   1734    551  14   0.417  52.20192  44.35945  38.69449   1   1   0
-   1735    552  13  -0.834  62.02099  63.12241  47.73587   0   1   0
-   1736    552  14   0.417  61.17806  62.75352  47.99973   0   1   0
-   1737    552  14   0.417  62.48263  62.39363  47.32116   0   1   0
-   1738    553  13  -0.834  38.41497  51.40373  50.93034   1   1   0
-   1739    553  14   0.417  37.60807  51.12879  50.49494   1   1   0
-   1740    553  14   0.417  38.99796  51.65996  50.21571   1   1   0
-   1741    554  13  -0.834  51.96339  44.25313  49.02477   0   0   0
-   1742    554  14   0.417  52.81680  44.60151  49.28274   0   0   0
-   1743    554  14   0.417  52.16570  43.57682  48.37831   0   0   0
-   1744    555  13  -0.834  43.58422  51.42052  49.88959   0   1  -1
-   1745    555  14   0.417  42.74054  51.00549  50.06897   0   1  -1
-   1746    555  14   0.417  44.20160  50.69175  49.82657   0   1  -1
-   1747    556  13  -0.834  52.39836  53.43568  49.29165   1   0  -1
-   1748    556  14   0.417  51.88756  52.90169  48.68323   1   0  -1
-   1749    556  14   0.417  52.64451  54.20889  48.78391   1   0  -1
-   1750    557  13  -0.834  57.76885  46.61656  49.32842   0   1   0
-   1751    557  14   0.417  57.83718  46.26991  48.43879   0   1   0
-   1752    557  14   0.417  58.65246  46.53329  49.68694   0   1   0
-   1753    558  13  -0.834  59.20868  56.75211  36.79427   0   1  -1
-   1754    558  14   0.417  59.74268  56.20033  36.22276   0   1  -1
-   1755    558  14   0.417  58.75094  56.13459  37.36470   0   1  -1
-   1756    559  13  -0.834  51.74055  42.45875  36.24184   0   1   1
-   1757    559  14   0.417  51.04879  41.79745  36.22260   0   1   1
-   1758    559  14   0.417  52.52794  41.99055  35.96429   0   1   1
-   1759    560  13  -0.834  56.37631  67.32150  33.05439  -1   0   1
-   1760    560  14   0.417  56.52797  66.39716  33.25152  -1   0   1
-   1761    560  14   0.417  56.88845  67.79399  33.71068  -1   0   1
-   1762    561  13  -0.834  54.61713  62.99597  56.69158   0   1  -1
-   1763    561  14   0.417  54.59393  63.94258  56.83172   0   1  -1
-   1764    561  14   0.417  54.12883  62.86158  55.87934   0   1  -1
-   1765    562  13  -0.834  59.12420  67.78462  34.49420   0  -1   1
-   1766    562  14   0.417  59.61921  67.94665  33.69111   0  -1   1
-   1767    562  14   0.417  59.22686  41.21594  35.00547   0   0   1
-   1768    563  13  -0.834  63.35827  53.14027  38.43168  -1   0   0
-   1769    563  14   0.417  62.48186  53.05933  38.05538  -1   0   0
-   1770    563  14   0.417  63.87715  53.55740  37.74392  -1   0   0
-   1771    564  13  -0.834  50.05518  64.80335  44.94078   1   0  -2
-   1772    564  14   0.417  50.16173  65.71408  44.66608   1   0  -2
-   1773    564  14   0.417  50.94818  64.48993  45.08424   1   0  -2
-   1774    565  13  -0.834  61.91076  61.67486  44.00650   0  -3   0
-   1775    565  14   0.417  61.40514  60.86646  44.09077   0  -3   0
-   1776    565  14   0.417  62.58390  61.60857  44.68380   0  -3   0
-   1777    566  13  -0.834  61.53884  41.33016  50.02212  -1   0  -1
-   1778    566  14   0.417  61.75835  68.35836  49.15591  -1  -1  -1
-   1779    566  14   0.417  62.19075  42.01255  50.18215  -1   0  -1
-   1780    567  13  -0.834  54.81641  49.94673  49.66324   0  -1  -1
-   1781    567  14   0.417  54.81533  50.72359  50.22249   0  -1  -1
-   1782    567  14   0.417  53.94410  49.93341  49.26932   0  -1  -1
-   1783    568  13  -0.834  60.68933  64.00249  53.56679  -1  -1  -1
-   1784    568  14   0.417  60.72666  63.10922  53.90872  -1  -1  -1
-   1785    568  14   0.417  60.37485  64.52808  54.30238  -1  -1  -1
-   1786    569  13  -0.834  55.51605  42.60469  53.96890   0  -1   0
-   1787    569  14   0.417  55.82084  42.66633  53.06360   0  -1   0
-   1788    569  14   0.417  54.99565  43.39708  54.10137   0  -1   0
-   1789    570  13  -0.834  43.79008  68.23755  52.31171   2  -1   1
-   1790    570  14   0.417  43.47705  41.06627  51.42954   2   0   1
-   1791    570  14   0.417  44.72624  68.07073  52.20206   2  -1   1
-   1792    571  13  -0.834  40.19615  44.94623  32.57234   0   0   1
-   1793    571  14   0.417  40.90940  45.49825  32.25173   0   0   1
-   1794    571  14   0.417  40.42796  44.75889  33.48196   0   0   1
-   1795    572  13  -0.834  51.93921  56.60019  36.60262  -1   0   1
-   1796    572  14   0.417  51.78399  56.35099  37.51368  -1   0   1
-   1797    572  14   0.417  51.06469  56.74242  36.24039  -1   0   1
-   1798    573  13  -0.834  61.66916  50.48338  53.29865  -1   0  -2
-   1799    573  14   0.417  61.63036  50.41309  54.25248  -1   0  -2
-   1800    573  14   0.417  60.77283  50.69388  53.03687  -1   0  -2
-   1801    574  13  -0.834  51.74160  54.87485  56.16871   0  -1   0
-   1802    574  14   0.417  50.91429  55.26706  56.44795   0  -1   0
-   1803    574  14   0.417  51.91124  55.25931  55.30869   0  -1   0
-   1804    575  13  -0.834  40.85698  68.18248  30.13155   1  -1   0
-   1805    575  14   0.417  41.30492  67.87357  56.71541   1  -1  -1
-   1806    575  14   0.417  41.55175  41.19073  30.66952   1   0   0
-   1807    576  13  -0.834  50.89809  58.89690  54.50288  -1   0   0
-   1808    576  14   0.417  50.06229  58.64352  54.89466  -1   0   0
-   1809    576  14   0.417  51.37024  59.33797  55.20914  -1   0   0
-   1810    577  13  -0.834  58.37524  67.95427  49.91095   0   1   0
-   1811    577  14   0.417  57.83519  41.29391  50.25604   0   2   0
-   1812    577  14   0.417  59.26942  68.19076  50.15744   0   1   0
-   1813    578  13  -0.834  51.40785  46.48357  30.68744   1   0   1
-   1814    578  14   0.417  52.21871  45.99275  30.55389   1   0   1
-   1815    578  14   0.417  50.76683  45.82189  30.94725   1   0   1
-   1816    579  13  -0.834  57.04032  43.52295  36.91237   0   0   0
-   1817    579  14   0.417  56.97310  44.35969  36.45239   0   0   0
-   1818    579  14   0.417  57.91622  43.53095  37.29833   0   0   0
-   1819    580  13  -0.834  48.05479  47.92450  33.11226   0   0   1
-   1820    580  14   0.417  47.68291  48.79527  32.97186   0   0   1
-   1821    580  14   0.417  48.92592  48.09081  33.47242   0   0   1
-   1822    581  13  -0.834  52.31083  59.89064  56.95945   1  -2  -1
-   1823    581  14   0.417  51.77727  60.32576  30.25310   1  -2   0
-   1824    581  14   0.417  52.84806  60.59010  56.58744   1  -2  -1
-   1825    582  13  -0.834  49.28190  53.14534  38.62511   0   0   1
-   1826    582  14   0.417  48.56647  53.70668  38.92395   0   0   1
-   1827    582  14   0.417  48.86634  52.52585  38.02526   0   0   1
-   1828    583  13  -0.834  48.15214  51.90611  34.43290   2   0   0
-   1829    583  14   0.417  48.57405  51.97443  33.57642   2   0   0
-   1830    583  14   0.417  47.22654  51.76503  34.23389   2   0   0
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-   1832    584  14   0.417  61.26898  53.84689  31.27046   0   1   1
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-   1838    586  14   0.417  59.43607  63.50227  49.38484   0  -1   1
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-   1841    587  14   0.417  56.52757  49.92139  30.70647   0   1   1
-   1842    587  14   0.417  55.68213  50.42183  56.92602   0   1   0
-   1843    588  13  -0.834  63.79581  52.53565  53.17702   0  -2   1
-   1844    588  14   0.417  36.89869  52.41207  52.35479   1  -2   1
-   1845    588  14   0.417  63.12882  51.84908  53.17487   0  -2   1
-   1846    589  13  -0.834  58.30874  56.36537  43.52715   0   0   3
-   1847    589  14   0.417  58.58025  56.80205  44.33452   0   0   3
-   1848    589  14   0.417  57.40732  56.09029  43.69457   0   0   3
-   1849    590  13  -0.834  38.42652  61.06904  33.48425   0  -2  -1
-   1850    590  14   0.417  39.08604  61.75763  33.56856   0  -2  -1
-   1851    590  14   0.417  38.90648  60.25628  33.64334   0  -2  -1
-   1852    591  13  -0.834  46.61439  51.58566  41.81121   1  -1   0
-   1853    591  14   0.417  46.97646  51.37067  42.67082   1  -1   0
-   1854    591  14   0.417  46.41089  50.73724  41.41750   1  -1   0
-   1855    592  13  -0.834  60.01555  43.31814  42.71405   1   0   1
-   1856    592  14   0.417  60.52150  42.79903  43.33920   1   0   1
-   1857    592  14   0.417  59.90024  42.74003  41.95989   1   0   1
-   1858    593  13  -0.834  44.88246  59.34852  51.75271   1   0  -1
-   1859    593  14   0.417  45.75263  59.37400  52.15069   1   0  -1
-   1860    593  14   0.417  44.67274  58.41644  51.69374   1   0  -1
-   1861    594  13  -0.834  58.22051  53.10280  51.15729   0  -1   0
-   1862    594  14   0.417  58.53381  52.60654  51.91346   0  -1   0
-   1863    594  14   0.417  58.92607  53.72100  50.96688   0  -1   0
-   1864    595  13  -0.834  52.85332  67.67658  42.66705   0  -1   0
-   1865    595  14   0.417  53.29462  67.40699  41.86157   0  -1   0
-   1866    595  14   0.417  53.28090  67.16860  43.35652   0  -1   0
-   1867    596  13  -0.834  60.42773  53.38162  37.56585   0   0   1
-   1868    596  14   0.417  60.55482  53.97513  38.30601   0   0   1
-   1869    596  14   0.417  59.53313  53.05721  37.66924   0   0   1
-   1870    597  13  -0.834  56.52028  65.87791  50.38146   0   0   1
-   1871    597  14   0.417  56.94337  66.73645  50.39389   0   0   1
-   1872    597  14   0.417  57.02985  65.35034  50.99649   0   0   1
-   1873    598  13  -0.834  54.80064  62.49993  33.68680   1   0   1
-   1874    598  14   0.417  55.58425  61.96146  33.79744   1   0   1
-   1875    598  14   0.417  55.10591  63.27334  33.21259   1   0   1
-   1876    599  13  -0.834  44.11783  61.90196  34.52932   1   1  -1
-   1877    599  14   0.417  44.98641  61.86349  34.92975   1   1  -1
-   1878    599  14   0.417  44.21923  61.44892  33.69223   1   1  -1
-   1879    600  13  -0.834  47.64060  51.80694  44.33090  -1  -1   0
-   1880    600  14   0.417  48.33775  51.24158  44.66345  -1  -1   0
-   1881    600  14   0.417  47.96940  52.69619  44.46262  -1  -1   0
-   1882    601  13  -0.834  56.93644  64.17109  32.73010   0  -2   0
-   1883    601  14   0.417  57.35484  63.79547  31.95543   0  -2   0
-   1884    601  14   0.417  57.46604  63.85913  33.46389   0  -2   0
-   1885    602  13  -0.834  40.19928  60.95715  53.68963   1   0  -1
-   1886    602  14   0.417  41.08822  60.76154  53.39341   1   0  -1
-   1887    602  14   0.417  39.80336  61.43545  52.96114   1   0  -1
-   1888    603  13  -0.834  56.02366  41.52320  41.07986   0   1   0
-   1889    603  14   0.417  55.42766  41.48842  40.33165   0   1   0
-   1890    603  14   0.417  55.93467  42.41489  41.41631   0   1   0
-   1891    604  13  -0.834  52.35261  67.43639  29.83633  -1   0   0
-   1892    604  14   0.417  53.08703  67.77971  56.69878  -1   0  -1
-   1893    604  14   0.417  51.97673  68.20568  30.26426  -1   0   0
-   1894    605  13  -0.834  51.14102  49.90060  37.90539   1   0   1
-   1895    605  14   0.417  51.41236  49.08269  37.48865   1   0   1
-   1896    605  14   0.417  50.32915  50.13989  37.45830   1   0   1
-   1897    606  13  -0.834  48.40753  57.18555  40.43062   0   0   0
-   1898    606  14   0.417  47.74030  57.19949  39.74445   0   0   0
-   1899    606  14   0.417  48.68357  58.09814  40.51553   0   0   0
-   1900    607  13  -0.834  38.43185  54.52830  40.23522   1  -2   1
-   1901    607  14   0.417  37.76601  54.24704  40.86274   1  -2   1
-   1902    607  14   0.417  37.95756  54.62565  39.40951   1  -2   1
-   1903    608  13  -0.834  52.97765  52.38562  41.57118   0   0   0
-   1904    608  14   0.417  52.16773  52.00413  41.23247   0   0   0
-   1905    608  14   0.417  53.62059  51.67937  41.50742   0   0   0
-   1906    609  13  -0.834  52.82978  61.35779  35.40768   0   1  -2
-   1907    609  14   0.417  53.63682  61.71145  35.03372   0   1  -2
-   1908    609  14   0.417  53.10766  60.57217  35.87865   0   1  -2
-   1909    610  13  -0.834  55.37636  43.79165  30.66790   0   0   0
-   1910    610  14   0.417  55.82860  43.25432  31.31827   0   0   0
-   1911    610  14   0.417  55.97415  44.52040  30.50110   0   0   0
-   1912    611  13  -0.834  37.90570  54.55715  45.50029   1  -2  -1
-   1913    611  14   0.417  37.12871  54.09851  45.18066   1  -2  -1
-   1914    611  14   0.417  38.24821  53.99402  46.19441   1  -2  -1
-   1915    612  13  -0.834  60.01324  50.96528  45.16358   1   1   0
-   1916    612  14   0.417  59.85669  51.13906  44.23539   1   1   0
-   1917    612  14   0.417  59.48415  50.19096  45.35532   1   1   0
-   1918    613  13  -0.834  38.84394  52.32942  30.93040   2   1   0
-   1919    613  14   0.417  38.51878  51.61086  30.38802   2   1   0
-   1920    613  14   0.417  38.41000  53.10831  30.58218   2   1   0
-   1921    614  13  -0.834  38.99542  61.66171  44.80992   1   0   2
-   1922    614  14   0.417  38.78488  60.74588  44.99207   1   0   2
-   1923    614  14   0.417  39.68427  61.62223  44.14648   1   0   2
-   1924    615  13  -0.834  57.70791  41.72720  55.47643   0   1  -2
-   1925    615  14   0.417  57.25844  41.36846  56.24163   0   1  -2
-   1926    615  14   0.417  57.00496  41.93588  54.86116   0   1  -2
-   1927    616  13  -0.834  58.08999  54.20225  35.53764   0  -1   0
-   1928    616  14   0.417  58.28608  53.46338  36.11372   0  -1   0
-   1929    616  14   0.417  57.15628  54.11553  35.34551   0  -1   0
-   1930    617  13  -0.834  53.05217  52.71850  54.07873   0   0  -1
-   1931    617  14   0.417  52.72353  53.45661  54.59199   0   0  -1
-   1932    617  14   0.417  52.69237  51.94509  54.51306   0   0  -1
-   1933    618  13  -0.834  49.92059  65.13477  35.13462   0   1   1
-   1934    618  14   0.417  50.86780  65.25694  35.19866   0   1   1
-   1935    618  14   0.417  49.79534  64.18846  35.20565   0   1   1
-   1936    619  13  -0.834  41.32410  62.50943  46.98364   1  -1   0
-   1937    619  14   0.417  40.63048  62.20572  46.39807   1  -1   0
-   1938    619  14   0.417  41.96090  61.79482  46.99226   1  -1   0
-   1939    620  13  -0.834  53.94559  67.39201  49.11860   0   0   0
-   1940    620  14   0.417  54.46912  66.60137  48.98810   0   0   0
-   1941    620  14   0.417  54.03461  67.58755  50.05138   0   0   0
-   1942    621  13  -0.834  62.73724  52.28919  56.37358  -2   0   0
-   1943    621  14   0.417  61.94239  51.76764  56.26203  -2   0   0
-   1944    621  14   0.417  63.44036  51.64333  56.44233  -2   0   0
-   1945    622  13  -0.834  40.38118  67.16060  39.18721   2   1   1
-   1946    622  14   0.417  41.33280  67.21360  39.09858   2   1   1
-   1947    622  14   0.417  40.05780  67.12713  38.28691   2   1   1
-   1948    623  13  -0.834  62.86517  42.00727  34.57539  -1   0  -1
-   1949    623  14   0.417  63.37239  42.81882  34.59420  -1   0  -1
-   1950    623  14   0.417  63.40838  41.39624  34.07760  -1   0  -1
-   1951    624  13  -0.834  45.52270  49.32960  34.34348   1  -1   1
-   1952    624  14   0.417  45.92383  49.19413  33.48500   1  -1   1
-   1953    624  14   0.417  45.24004  50.24407  34.33468   1  -1   1
-   1954    625  13  -0.834  61.03811  44.77668  56.49913   1   1   0
-   1955    625  14   0.417  60.72892  43.87199  56.45248   1   1   0
-   1956    625  14   0.417  60.93423  45.11202  55.60864   1   1   0
-   1957    626  13  -0.834  37.82896  51.65548  39.75440   0   1   1
-   1958    626  14   0.417  37.05574  52.05171  39.35268   0   1   1
-   1959    626  14   0.417  38.46628  52.36806  39.80236   0   1   1
-   1960    627  13  -0.834  57.87448  65.36125  35.56679  -1  -1   0
-   1961    627  14   0.417  58.45940  64.84211  35.01489  -1  -1   0
-   1962    627  14   0.417  58.01580  66.26448  35.28319  -1  -1   0
-   1963    628  13  -0.834  41.02352  64.37669  36.41484   0   0   1
-   1964    628  14   0.417  40.85775  63.95254  37.25679   0   0   1
-   1965    628  14   0.417  41.32667  63.66948  35.84545   0   0   1
-   1966    629  13  -0.834  48.62923  67.86173  41.06030   1   0   1
-   1967    629  14   0.417  48.15680  41.13844  41.58283   1   1   1
-   1968    629  14   0.417  47.94185  67.35115  40.63246   1   0   1
-   1969    630  13  -0.834  57.99331  55.69311  47.88478   1   2   0
-   1970    630  14   0.417  57.70999  55.65425  48.79826   1   2   0
-   1971    630  14   0.417  57.37284  55.13407  47.41709   1   2   0
-   1972    631  13  -0.834  48.67013  62.47689  45.75332  -1  -1   0
-   1973    631  14   0.417  49.00300  63.35392  45.56291  -1  -1   0
-   1974    631  14   0.417  48.17776  62.23177  44.96992  -1  -1   0
-   1975    632  13  -0.834  63.70160  54.96100  33.30497  -1   0   0
-   1976    632  14   0.417  64.21034  55.41699  32.63452  -1   0   0
-   1977    632  14   0.417  36.84822  54.18301  33.51151   0   0   0
-   1978    633  13  -0.834  61.71933  50.02843  40.52579   1   0  -1
-   1979    633  14   0.417  61.89605  49.89083  39.59516   1   0  -1
-   1980    633  14   0.417  61.20325  50.83404  40.55551   1   0  -1
-   1981    634  13  -0.834  49.51254  64.46386  53.41539   0  -1  -1
-   1982    634  14   0.417  48.93704  63.81647  53.00803   0  -1  -1
-   1983    634  14   0.417  49.96102  63.98252  54.11066   0  -1  -1
-   1984    635  13  -0.834  49.54405  44.64373  31.53722   1   2   1
-   1985    635  14   0.417  49.17415  44.45447  32.39954   1   2   1
-   1986    635  14   0.417  48.78808  44.87386  30.99705   1   2   1
-   1987    636  13  -0.834  55.54392  65.92737  37.61921   0  -1  -1
-   1988    636  14   0.417  56.11408  65.75233  38.36791   0  -1  -1
-   1989    636  14   0.417  56.12096  66.32174  36.96519   0  -1  -1
-   1990    637  13  -0.834  55.12269  51.83986  35.86341   1   0   1
-   1991    637  14   0.417  55.56426  51.26412  35.23910   1   0   1
-   1992    637  14   0.417  54.23658  51.93728  35.51477   1   0   1
-   1993    638  13  -0.834  55.63681  62.23759  37.50835   1  -1   0
-   1994    638  14   0.417  55.30920  61.35525  37.33403   1  -1   0
-   1995    638  14   0.417  56.23965  62.41667  36.78672   1  -1   0
-   1996    639  13  -0.834  39.91450  42.04260  35.59226   0   0   0
-   1997    639  14   0.417  39.72903  41.27571  36.13422   0   0   0
-   1998    639  14   0.417  39.23583  42.02933  34.91737   0   0   0
-   1999    640  13  -0.834  48.26433  59.84813  40.16126   0   1   0
-   2000    640  14   0.417  48.74870  60.67004  40.23938   0   1   0
-   2001    640  14   0.417  47.50743  60.06639  39.61748   0   1   0
-   2002    641  13  -0.834  57.35097  49.28414  48.37687   1   1   1
-   2003    641  14   0.417  57.35715  48.51028  48.94022   1   1   1
-   2004    641  14   0.417  56.55074  49.75049  48.61854   1   1   1
- 
-Velocities
- 
-      1   -0.000671   -0.002823    0.003832
-      2   -0.001597    0.002405   -0.003777
-      3    0.005494    0.003807   -0.002300
-      4   -0.000077    0.004524   -0.000287
-      5    0.003116   -0.007135   -0.034325
-      6   -0.006676    0.004889   -0.001939
-      7    0.003499   -0.004774    0.000159
-      8   -0.003460    0.000694    0.000994
-      9   -0.000065   -0.001353   -0.002848
-     10   -0.001260   -0.002649    0.000699
-     11   -0.002820   -0.002457   -0.005671
-     12    0.005156   -0.005914    0.000984
-     13   -0.002342   -0.001592    0.004306
-     14    0.004397   -0.000231    0.003308
-     15   -0.003258   -0.000006    0.001838
-     16   -0.001637   -0.004429    0.003154
-     17    0.007073   -0.000472   -0.003331
-     18   -0.003380   -0.001390    0.005013
-     19   -0.011019   -0.005332   -0.010451
-     20   -0.005433    0.000844    0.004938
-     21    0.002988    0.000244   -0.009941
-     22   -0.003695    0.006546   -0.007678
-     23    0.009473    0.023276    0.019457
-     24   -0.010016   -0.024193    0.018017
-     25    0.004015    0.008726   -0.000397
-     26   -0.001741   -0.001861    0.007862
-     27   -0.009771   -0.011577   -0.005703
-     28    0.003573    0.006265   -0.005932
-     29    0.004789    0.001987   -0.004620
-     30    0.008858   -0.001064   -0.001455
-     31   -0.001403    0.000613    0.002330
-     32   -0.005808   -0.001620    0.000816
-     33   -0.004160    0.001188   -0.019638
-     34   -0.006899    0.006285    0.013256
-     35    0.000717   -0.000432   -0.006883
-     36    0.002110    0.002628   -0.004683
-     37    0.000765   -0.007298    0.000289
-     38   -0.000128   -0.002893    0.004065
-     39   -0.000411   -0.021741    0.010968
-     40    0.002858    0.000302    0.000042
-     41    0.014233   -0.004599   -0.004060
-     42   -0.001473   -0.003572   -0.006228
-     43    0.009129   -0.002755    0.001456
-     44    0.003931    0.000151    0.003472
-     45    0.001621    0.005391   -0.006087
-     46   -0.004269   -0.001973    0.002735
-     47   -0.006898   -0.001187   -0.003394
-     48   -0.008556   -0.000163   -0.001387
-     49   -0.000633   -0.001754    0.011460
-     50    0.004854   -0.002902   -0.005057
-     51    0.000678    0.003272    0.006218
-     52    0.006502    0.006365   -0.000215
-     53    0.005708    0.012368    0.002955
-     54    0.008627   -0.007839    0.003177
-     55    0.004394    0.000132    0.002346
-     56   -0.004641    0.009426   -0.005548
-     57   -0.004801   -0.024766    0.002851
-     58   -0.002703    0.001589    0.007521
-     59    0.023718   -0.006559    0.003743
-     60   -0.010013   -0.042894   -0.029745
-     61    0.016140   -0.000721   -0.001747
-     62   -0.004871    0.002439    0.001990
-     63    0.009632    0.007144    0.001203
-     64   -0.001150    0.001648   -0.003018
-     65    0.006658   -0.002268    0.006874
-     66   -0.002617    0.003321    0.002230
-     67   -0.000803    0.002802    0.003258
-     68   -0.000984   -0.001579   -0.001813
-     69    0.001316    0.000607    0.003431
-     70   -0.010901    0.000580   -0.004134
-     71    0.005370   -0.003909    0.013130
-     72   -0.012282    0.007114   -0.015100
-     73    0.004641   -0.007554    0.004302
-     74    0.017455    0.013344    0.004896
-     75    0.006200    0.026885    0.020665
-     76   -0.010372    0.000470   -0.005601
-     77   -0.003368   -0.004484    0.010962
-     78    0.012416   -0.004728    0.000719
-     79   -0.005789    0.005198   -0.007541
-     80    0.005480   -0.004049    0.003455
-     81   -0.004935    0.005839   -0.006405
-     82    0.001157   -0.011200    0.018491
-     83   -0.029013   -0.016935    0.021131
-     84   -0.020335    0.020972    0.006071
-     85    0.003304    0.007374   -0.005056
-     86    0.029227    0.010776   -0.013183
-     87    0.001651    0.006570   -0.002085
-     88    0.001533   -0.009172    0.007562
-     89    0.018153   -0.022223    0.015786
-     90   -0.010012   -0.004911    0.002561
-     91    0.000435    0.003941   -0.005468
-     92    0.003301    0.001183   -0.006999
-     93    0.006788    0.011331   -0.004427
-     94    0.001392    0.005663   -0.002907
-     95   -0.001849   -0.002229   -0.003422
-     96   -0.000820    0.005872    0.004561
-     97   -0.003264    0.002461   -0.009257
-     98    0.000160    0.016954   -0.015355
-     99   -0.006597    0.011858    0.000426
-    100    0.001816   -0.005854   -0.001317
-    101   -0.001936   -0.006103    0.018111
-    102    0.024621   -0.022735   -0.000704
-    103   -0.001102    0.008384   -0.003086
-    104    0.012559    0.004375   -0.000361
-    105    0.008377    0.014814   -0.037755
-    106   -0.002851   -0.000200   -0.000722
-    107    0.010701    0.006888   -0.007831
-    108   -0.008490    0.011514    0.009399
-    109   -0.001181    0.001853    0.002176
-    110   -0.018912   -0.023868    0.006706
-    111   -0.000415   -0.001525    0.005751
-    112   -0.001172    0.001329   -0.001270
-    113   -0.006700   -0.006243   -0.006459
-    114    0.000018    0.001429    0.001376
-    115    0.001269    0.002521    0.005249
-    116   -0.002179    0.015666    0.006861
-    117   -0.007158    0.000981    0.007353
-    118    0.001047    0.000840   -0.004404
-    119    0.000974   -0.012527    0.005053
-    120    0.026729    0.008884   -0.003350
-    121    0.001181   -0.004040   -0.002037
-    122    0.006556   -0.007438    0.002656
-    123    0.005056   -0.015002   -0.003727
-    124   -0.002704   -0.003683   -0.001021
-    125    0.025048    0.007258    0.008873
-    126    0.019645   -0.020824   -0.002539
-    127    0.000061    0.001072    0.002612
-    128    0.005132    0.013203    0.018763
-    129    0.033473    0.004804    0.018651
-    130   -0.003459   -0.000309   -0.001348
-    131   -0.008088    0.023660    0.011047
-    132    0.010962    0.031994    0.008711
-    133    0.000181   -0.002894   -0.001677
-    134    0.024049   -0.000711   -0.009405
-    135    0.018702    0.003422   -0.019522
-    136   -0.000836   -0.003270   -0.005700
-    137    0.012246    0.016524    0.001525
-    138    0.006270   -0.011288    0.002224
-    139   -0.005169    0.005097   -0.000688
-    140   -0.006982    0.003044   -0.001383
-    141    0.012227    0.012767    0.004047
-    142   -0.001169    0.006070   -0.007989
-    143    0.005451    0.002569   -0.009841
-    144    0.001825   -0.002822   -0.005341
-    145    0.000911    0.004242   -0.002026
-    146    0.012072   -0.001187   -0.010498
-    147    0.007366    0.005541    0.012099
-    148    0.009820    0.000588    0.001087
-    149    0.013758    0.005140    0.015262
-    150    0.015580    0.003311    0.013079
-    151    0.002031    0.000411    0.003403
-    152   -0.001996    0.003750    0.007387
-    153    0.000790    0.000281   -0.000919
-    154   -0.004168    0.001886   -0.004993
-    155   -0.011049    0.015294    0.001052
-    156   -0.012308    0.010348   -0.003128
-    157   -0.001609   -0.004040   -0.002294
-    158   -0.005715   -0.015529   -0.005700
-    159    0.014489    0.026653    0.004024
-    160    0.004070    0.000866    0.003373
-    161    0.004691    0.005062    0.002569
-    162    0.007082   -0.019961   -0.026174
-    163    0.005501    0.000902   -0.001325
-    164    0.007503    0.001448   -0.001472
-    165    0.013628    0.003649   -0.005952
-    166   -0.000639    0.003162   -0.007271
-    167    0.007342   -0.011001   -0.016849
-    168   -0.018400   -0.004772    0.020839
-    169    0.000214   -0.000386    0.002706
-    170   -0.005862    0.010449   -0.003793
-    171   -0.013612    0.011870   -0.006417
-    172   -0.005485    0.006465    0.005343
-    173    0.001788    0.008428    0.005641
-    174   -0.018354    0.029579    0.010717
-    175    0.002627   -0.000754    0.000071
-    176   -0.018080    0.018546    0.001794
-    177    0.006754   -0.000962   -0.007786
-    178    0.002343    0.002166    0.004945
-    179   -0.001724    0.003155    0.010761
-    180    0.010728    0.003441    0.001544
-    181   -0.000849   -0.002856    0.001461
-    182    0.009366   -0.003672   -0.001935
-    183    0.016615   -0.001746    0.005238
-    184   -0.002730   -0.000316   -0.004583
-    185   -0.014755   -0.011310    0.003338
-    186    0.005862    0.008235   -0.003200
-    187   -0.003189   -0.006285    0.009536
-    188   -0.005114   -0.007060    0.006450
-    189   -0.000516   -0.008757    0.009854
-    190   -0.000859    0.005266    0.001864
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-   1628   -0.004232   -0.000930    0.001384
-   1629    0.019160    0.000313   -0.006734
-   1630    0.003534    0.002394   -0.000501
-   1631   -0.008068    0.002953    0.008451
-   1632    0.014612    0.006975   -0.004278
-   1633    0.001620    0.003004    0.003226
-   1634   -0.007605   -0.007788    0.011245
-   1635    0.020296   -0.014907   -0.003043
-   1636   -0.002678   -0.006261    0.001869
-   1637   -0.007968   -0.013586   -0.003793
-   1638   -0.015202   -0.007224   -0.014352
-   1639   -0.005816   -0.003019    0.006480
-   1640   -0.001607   -0.004084    0.006246
-   1641    0.008520   -0.008049    0.002824
-   1642   -0.000658   -0.004008   -0.000300
-   1643   -0.000444    0.000650   -0.012168
-   1644   -0.006399   -0.006883    0.005254
-   1645   -0.001317    0.006093    0.001522
-   1646   -0.010770   -0.004270   -0.010989
-   1647   -0.005520    0.020979    0.012203
-   1648   -0.004763    0.001957    0.003649
-   1649   -0.010531    0.001095    0.022741
-   1650    0.001695   -0.009764   -0.029750
-   1651    0.000561    0.003660    0.004562
-   1652    0.004814   -0.011887   -0.011791
-   1653    0.015151   -0.017660   -0.020515
-   1654   -0.003720   -0.008154    0.002101
-   1655   -0.006836    0.005342    0.006830
-   1656   -0.008891   -0.005752    0.002656
-   1657   -0.004211   -0.006534    0.001470
-   1658    0.024344   -0.009232    0.001415
-   1659   -0.010793   -0.032076   -0.013330
-   1660   -0.000393    0.010082   -0.000260
-   1661   -0.003386    0.024037   -0.002341
-   1662    0.005231   -0.007154    0.002310
-   1663    0.004778    0.000685   -0.001247
-   1664    0.006845   -0.000146   -0.002439
-   1665    0.002831    0.001509   -0.001312
-   1666   -0.004575    0.002015    0.002231
-   1667   -0.008714    0.004773    0.019310
-   1668   -0.009036    0.006437    0.017025
-   1669   -0.001102   -0.003004    0.003294
-   1670    0.004690    0.016121    0.007181
-   1671   -0.000881   -0.003815    0.001639
-   1672   -0.000053   -0.001708    0.002633
-   1673   -0.004620    0.003536    0.000715
-   1674   -0.002636   -0.005429    0.007498
-   1675    0.002307    0.001406    0.002665
-   1676   -0.005270   -0.001969    0.007587
-   1677    0.001417   -0.009022   -0.021912
-   1678    0.000203    0.002930   -0.002177
-   1679    0.003819    0.012652   -0.002939
-   1680   -0.001040    0.005171    0.022221
-   1681   -0.001765    0.004140   -0.001020
-   1682    0.015888   -0.002384   -0.000464
-   1683   -0.019573    0.014814   -0.003047
-   1684   -0.002840   -0.000626    0.000097
-   1685    0.019011   -0.004434   -0.031132
-   1686   -0.011722    0.011711    0.019623
-   1687   -0.000720    0.008278    0.001232
-   1688   -0.000014   -0.005707    0.005722
-   1689    0.006445   -0.004607    0.004541
-   1690   -0.008451   -0.005406   -0.003097
-   1691   -0.025859   -0.004092    0.011942
-   1692    0.003198    0.017013   -0.015979
-   1693    0.001237    0.005482    0.001012
-   1694   -0.003233    0.012773   -0.012817
-   1695   -0.013658   -0.008102    0.007350
-   1696    0.004867    0.002547   -0.001769
-   1697    0.019074   -0.004173    0.005165
-   1698    0.008487    0.001064    0.000080
-   1699    0.002766   -0.001251   -0.001561
-   1700   -0.019200    0.027169   -0.007481
-   1701    0.006036   -0.028485   -0.009388
-   1702   -0.005460    0.002563    0.001784
-   1703   -0.017462    0.006398    0.005231
-   1704   -0.014453    0.005484    0.004388
-   1705    0.002956   -0.001348    0.006512
-   1706    0.009654    0.004653    0.025184
-   1707    0.006226   -0.001478   -0.018062
-   1708    0.003757   -0.000921   -0.000401
-   1709    0.004307   -0.009700   -0.007768
-   1710    0.003780   -0.012914    0.008582
-   1711    0.004846   -0.002032   -0.000808
-   1712   -0.000823   -0.002500   -0.004619
-   1713    0.014769   -0.010350    0.008970
-   1714   -0.001580   -0.000837    0.000021
-   1715   -0.002003   -0.002972   -0.000158
-   1716   -0.004469   -0.000404    0.001257
-   1717   -0.001782    0.001231   -0.003624
-   1718   -0.009550    0.008477   -0.006010
-   1719   -0.003240   -0.001801   -0.002707
-   1720   -0.003131   -0.002749   -0.002782
-   1721   -0.003319   -0.008008   -0.009572
-   1722   -0.003280   -0.008289   -0.009069
-   1723   -0.006776    0.001807    0.000809
-   1724    0.000630    0.005359    0.003033
-   1725    0.016012    0.013546    0.014364
-   1726   -0.005383    0.003683   -0.001052
-   1727   -0.000343   -0.021814   -0.000655
-   1728    0.015975    0.004809   -0.015863
-   1729   -0.002843    0.002136    0.000031
-   1730    0.008511    0.002265   -0.002748
-   1731   -0.026285   -0.002274   -0.004757
-   1732    0.005294   -0.003565    0.004694
-   1733   -0.002668    0.001103   -0.001112
-   1734   -0.009429    0.006969   -0.008965
-   1735   -0.001634    0.000110    0.001819
-   1736   -0.004942    0.001203   -0.007254
-   1737   -0.002655    0.002573   -0.003610
-   1738   -0.004831    0.005860    0.001407
-   1739   -0.014232    0.009476    0.016389
-   1740   -0.017895    0.005674   -0.009379
-   1741    0.003013   -0.002508   -0.001228
-   1742    0.000746    0.006449   -0.005992
-   1743    0.006650   -0.002762    0.000152
-   1744    0.002550   -0.008457    0.001324
-   1745   -0.001868   -0.010233   -0.023525
-   1746    0.003968   -0.007880    0.008439
-   1747   -0.000591    0.004322   -0.003592
-   1748   -0.014424    0.009132    0.003708
-   1749    0.012052   -0.004950   -0.011581
-   1750    0.001849    0.003842   -0.009164
-   1751    0.009453   -0.005684   -0.004817
-   1752    0.001564    0.018776   -0.004831
-   1753    0.000794    0.000968   -0.001710
-   1754   -0.003816   -0.004723   -0.000498
-   1755   -0.011972    0.005633   -0.006975
-   1756   -0.004635    0.005064   -0.004764
-   1757   -0.010722    0.012077   -0.027297
-   1758   -0.003376    0.000707    0.006078
-   1759    0.001092    0.005159   -0.000557
-   1760    0.014326    0.002844   -0.021424
-   1761    0.019579   -0.002405   -0.009532
-   1762   -0.000565    0.006632    0.002294
-   1763   -0.025047    0.006219    0.001583
-   1764   -0.004637   -0.007484    0.007079
-   1765    0.002563   -0.001616   -0.003316
-   1766   -0.001239    0.014897   -0.002355
-   1767   -0.001256   -0.009226    0.009450
-   1768    0.001056    0.005329   -0.003831
-   1769   -0.012555    0.037676    0.021233
-   1770   -0.005969   -0.003116   -0.014248
-   1771    0.000691    0.001302    0.002405
-   1772   -0.015733    0.001224   -0.004288
-   1773    0.006783    0.015986   -0.003342
-   1774    0.002355    0.002897   -0.002965
-   1775   -0.000435    0.005789    0.007980
-   1776    0.014211    0.000855   -0.014841
-   1777   -0.004596   -0.002169    0.000774
-   1778    0.002630   -0.027237    0.012553
-   1779   -0.000727   -0.003394   -0.009924
-   1780    0.001821   -0.001310    0.000540
-   1781    0.005476   -0.002057    0.001588
-   1782    0.008060    0.013457   -0.013767
-   1783    0.003078   -0.007047    0.009501
-   1784   -0.004392   -0.004982    0.015684
-   1785   -0.021173   -0.003917   -0.003013
-   1786    0.001492   -0.007162   -0.003460
-   1787    0.020179    0.025050    0.005018
-   1788   -0.018378   -0.021938    0.007656
-   1789   -0.000363    0.004076   -0.003991
-   1790    0.012179    0.023942   -0.003853
-   1791    0.002207    0.011773    0.006443
-   1792    0.001993    0.000538    0.002365
-   1793    0.008602   -0.013779   -0.007218
-   1794    0.007374    0.001122    0.001108
-   1795    0.003207   -0.011319   -0.004081
-   1796    0.010332   -0.007827   -0.001929
-   1797    0.001869    0.022609    0.012256
-   1798    0.001101    0.003835    0.002357
-   1799   -0.003624    0.011759    0.002745
-   1800    0.001557   -0.002337   -0.004179
-   1801    0.003327   -0.001910   -0.005250
-   1802    0.011996    0.003017    0.013309
-   1803   -0.013682   -0.002775   -0.008939
-   1804   -0.002064   -0.000934    0.000427
-   1805   -0.012146    0.024406   -0.015171
-   1806    0.005030   -0.019570    0.004311
-   1807    0.003003    0.004365    0.002257
-   1808    0.000823    0.000086   -0.005161
-   1809   -0.003001    0.001206    0.008241
-   1810    0.005602   -0.001423    0.002945
-   1811    0.000330    0.001483   -0.011075
-   1812    0.003652    0.009252   -0.000166
-   1813    0.004531   -0.000860   -0.000170
-   1814    0.018728    0.013621    0.031510
-   1815    0.011579   -0.009257   -0.004100
-   1816    0.002862    0.000330   -0.002342
-   1817   -0.003456   -0.001426   -0.004566
-   1818   -0.006589    0.018593    0.018322
-   1819   -0.001663    0.002113    0.003120
-   1820    0.002523    0.005185    0.010725
-   1821   -0.006456   -0.005159    0.018366
-   1822   -0.000677   -0.000638    0.005530
-   1823    0.006499    0.011396    0.003392
-   1824    0.000945   -0.008826   -0.007441
-   1825   -0.002582    0.001006    0.000170
-   1826   -0.000739    0.010378   -0.012944
-   1827   -0.004082   -0.009693    0.012271
-   1828   -0.002259   -0.002179    0.001812
-   1829    0.004365    0.028602    0.007523
-   1830   -0.001047    0.006781   -0.010318
-   1831    0.003053    0.002227    0.004523
-   1832   -0.004297   -0.007295    0.001900
-   1833    0.002925    0.002066    0.004473
-   1834    0.003171    0.000025    0.002189
-   1835    0.001188    0.002838    0.001014
-   1836    0.006142    0.003073   -0.003689
-   1837    0.009818    0.005253    0.006222
-   1838    0.013907   -0.003607    0.006764
-   1839   -0.000327    0.015573   -0.010930
-   1840   -0.003110   -0.005538    0.000400
-   1841    0.006244   -0.021206   -0.003853
-   1842   -0.010299    0.008474    0.021147
-   1843   -0.001053   -0.000598    0.004581
-   1844   -0.013621    0.002557   -0.003175
-   1845   -0.002495    0.000789    0.011106
-   1846   -0.000137   -0.004006   -0.000014
-   1847   -0.017819   -0.013981    0.011316
-   1848   -0.005844   -0.000863   -0.025248
-   1849   -0.002799    0.002996   -0.002499
-   1850   -0.012455    0.012490   -0.004469
-   1851    0.010514    0.009490   -0.009495
-   1852   -0.000560   -0.004144   -0.000656
-   1853   -0.007255    0.002559    0.003817
-   1854    0.004602   -0.007276    0.003469
-   1855    0.000128    0.001144   -0.008402
-   1856    0.008157    0.001721   -0.014464
-   1857   -0.004034    0.002739   -0.008982
-   1858    0.002856    0.004731   -0.003812
-   1859    0.008481   -0.004184   -0.015612
-   1860   -0.004966    0.006658   -0.006541
-   1861    0.005415   -0.007185    0.002622
-   1862   -0.000791    0.004294    0.012806
-   1863    0.006266   -0.008943    0.000048
-   1864   -0.004891   -0.000259    0.002435
-   1865    0.000775   -0.012600    0.009738
-   1866   -0.000239    0.020688    0.014963
-   1867    0.007752    0.006605    0.003522
-   1868    0.005559    0.005449    0.004823
-   1869    0.001382    0.020031   -0.009484
-   1870    0.000269   -0.000837   -0.001948
-   1871   -0.015324    0.006379    0.032972
-   1872   -0.010895   -0.006739    0.002233
-   1873    0.002406   -0.005817   -0.007929
-   1874    0.011974    0.013774    0.020789
-   1875   -0.005616   -0.012309   -0.023698
-   1876   -0.002712   -0.000118    0.000894
-   1877   -0.000559   -0.018665   -0.005699
-   1878   -0.022904   -0.016730    0.007620
-   1879   -0.006235   -0.000119   -0.005440
-   1880   -0.008616    0.001720    0.002602
-   1881   -0.019263    0.001295    0.018377
-   1882   -0.002493    0.002824   -0.002915
-   1883    0.007384    0.000692    0.003462
-   1884   -0.019228   -0.005451    0.005676
-   1885    0.002956    0.004628   -0.002177
-   1886    0.005617    0.021792   -0.005623
-   1887   -0.010771   -0.007154   -0.002600
-   1888   -0.006932   -0.006388    0.001795
-   1889   -0.026638    0.002211    0.017012
-   1890   -0.006429   -0.013703    0.021233
-   1891    0.004179    0.001508   -0.002942
-   1892   -0.015358    0.009799   -0.025507
-   1893   -0.009827    0.001263   -0.015038
-   1894    0.002515    0.004808   -0.006083
-   1895   -0.001395   -0.005178    0.010798
-   1896    0.005498    0.001296   -0.013456
-   1897   -0.006679    0.000004    0.000833
-   1898   -0.006339    0.003210    0.000555
-   1899   -0.007815   -0.000155    0.006317
-   1900   -0.003334   -0.000730   -0.000139
-   1901   -0.003197   -0.021225   -0.009098
-   1902    0.003310   -0.008203   -0.004863
-   1903   -0.007379    0.001152   -0.003847
-   1904   -0.008175    0.003836   -0.004939
-   1905   -0.007216    0.002039   -0.012076
-   1906   -0.002751   -0.006050   -0.001404
-   1907   -0.005827    0.008129    0.005351
-   1908    0.010377    0.010628    0.018761
-   1909   -0.002571   -0.007065    0.006215
-   1910   -0.004848   -0.014622    0.001577
-   1911   -0.004351   -0.002361    0.020679
-   1912    0.006139    0.001291    0.002464
-   1913    0.004939    0.003608    0.002097
-   1914    0.004274    0.000152    0.002451
-   1915    0.002989    0.000832   -0.000352
-   1916   -0.014159   -0.000914    0.002187
-   1917    0.012237   -0.003167    0.009134
-   1918   -0.004575   -0.001662    0.000082
-   1919   -0.007883   -0.002056    0.002571
-   1920   -0.003336   -0.001305   -0.000658
-   1921    0.004366    0.000439    0.001158
-   1922   -0.000155    0.003368    0.010592
-   1923   -0.014972   -0.009424   -0.018312
-   1924   -0.000613   -0.002374    0.000797
-   1925    0.007460   -0.016336   -0.000977
-   1926   -0.006787    0.004573    0.010255
-   1927   -0.002452   -0.000122    0.000124
-   1928   -0.015584   -0.009431   -0.007285
-   1929   -0.000101    0.008080   -0.015191
-   1930    0.002197    0.002310   -0.001612
-   1931    0.016237   -0.005090    0.018070
-   1932    0.001709   -0.003220   -0.011865
-   1933   -0.001150    0.000898    0.004173
-   1934    0.000323   -0.000312   -0.014495
-   1935    0.000516   -0.000491   -0.011422
-   1936   -0.005815   -0.002965    0.000187
-   1937    0.008195    0.018425   -0.027236
-   1938   -0.010921   -0.007575   -0.002217
-   1939   -0.004740    0.002745    0.006330
-   1940    0.002035    0.006523    0.010880
-   1941   -0.012191    0.004818    0.006605
-   1942   -0.003197   -0.004418   -0.003375
-   1943    0.003590   -0.017196    0.008070
-   1944    0.004548    0.006106    0.016045
-   1945    0.005444    0.002200    0.004561
-   1946    0.004448    0.009092   -0.001577
-   1947   -0.000522    0.006033    0.006559
-   1948    0.005450    0.001267    0.002269
-   1949    0.027952   -0.012604    0.001935
-   1950   -0.004826   -0.018174    0.014813
-   1951    0.005498   -0.000626    0.001156
-   1952    0.001428   -0.010472    0.000805
-   1953   -0.010198   -0.005573   -0.014564
-   1954    0.001605   -0.006572    0.005587
-   1955   -0.002403   -0.004981    0.000460
-   1956    0.010287   -0.003414    0.005774
-   1957   -0.005679    0.003540   -0.003175
-   1958   -0.005054    0.005203   -0.002733
-   1959   -0.006462    0.003843    0.002657
-   1960   -0.006606   -0.002499   -0.001538
-   1961    0.027567   -0.002565    0.034908
-   1962    0.001905   -0.003739   -0.001134
-   1963   -0.000871    0.002779    0.006534
-   1964   -0.013473   -0.002631    0.001200
-   1965   -0.008136    0.003625    0.001725
-   1966    0.002375   -0.002767   -0.000214
-   1967    0.015603    0.001192    0.006785
-   1968   -0.008229    0.002751    0.010337
-   1969   -0.002111   -0.006139    0.006236
-   1970    0.025783   -0.003684    0.015052
-   1971   -0.008026   -0.018580    0.028847
-   1972   -0.001966   -0.005103    0.002533
-   1973    0.025504   -0.012928    0.014439
-   1974    0.015919    0.008653   -0.013047
-   1975   -0.002145   -0.003853   -0.002353
-   1976    0.020573    0.023626    0.033600
-   1977    0.002418   -0.000127    0.000258
-   1978   -0.000168   -0.002747    0.002505
-   1979    0.011847    0.007945    0.003222
-   1980    0.002222   -0.001343    0.005437
-   1981   -0.004734    0.003071   -0.000955
-   1982    0.003752   -0.001882   -0.005052
-   1983   -0.008195    0.007844    0.004577
-   1984    0.007575    0.002209   -0.000466
-   1985   -0.005510    0.009650   -0.004399
-   1986    0.018263    0.019292   -0.008157
-   1987   -0.005098   -0.001581   -0.000328
-   1988   -0.004522   -0.021884   -0.005509
-   1989   -0.001598   -0.001668    0.002704
-   1990   -0.000494    0.002205    0.012458
-   1991    0.003153    0.001522    0.015672
-   1992   -0.000092   -0.002603    0.010098
-   1993    0.001919   -0.007389    0.001539
-   1994   -0.002690   -0.003376   -0.009963
-   1995   -0.005006    0.002932   -0.001670
-   1996   -0.003089   -0.005736    0.003689
-   1997    0.010713   -0.027613   -0.023000
-   1998   -0.006878    0.009457    0.006998
-   1999   -0.001817    0.000266   -0.004238
-   2000   -0.010974    0.005190    0.000117
-   2001   -0.008937   -0.003277    0.004337
-   2002   -0.000987   -0.001334   -0.004265
-   2003   -0.022280   -0.011677   -0.018343
-   2004   -0.010076   -0.005729   -0.026032
- 
-Bonds
- 
-     1   3      1      7
-     2   2      1      3
-     3   1      1      2
-     4   4      2      5
-     5   4      2      6
-     6   4      2      4
-     7   6      7     19
-     8   5      7      8
-     9   1      8      9
-    10   7      8     11
-    11   8      8     20
-    12   3      9     28
-    13   2      9     10
-    14  10     11     21
-    15   9     11     12
-    16  10     11     22
-    17  11     12     14
-    18  11     12     13
-    19  12     13     23
-    20  11     13     15
-    21  12     14     24
-    22  11     14     16
-    23  11     15     17
-    24  12     15     25
-    25  11     16     17
-    26  12     16     26
-    27  13     17     18
-    28  14     18     27
-    29   5     28     29
-    30   6     28     32
-    31   1     29     30
-    32   8     29     33
-    33   8     29     34
-    34   3     30     35
-    35   2     30     31
-    36   5     35     36
-    37   6     35     39
-    38   1     36     37
-    39   8     36     40
-    40   8     36     41
-    41   2     37     38
-    42   3     37     42
-    43   6     42     53
-    44   5     42     43
-    45   1     43     44
-    46   7     43     46
-    47   8     43     54
-    48   3     44     62
-    49   2     44     45
-    50  10     46     56
-    51  10     46     55
-    52   9     46     47
-    53  11     47     48
-    54  11     47     49
-    55  11     48     50
-    56  12     48     57
-    57  11     49     51
-    58  12     49     58
-    59  11     50     52
-    60  12     50     59
-    61  11     51     52
-    62  12     51     60
-    63  12     52     61
-    64   6     62     70
-    65   5     62     63
-    66   7     63     66
-    67   1     63     64
-    68   8     63     71
-    69   2     64     65
-    70   3     64     79
-    71  15     66     67
-    72  10     66     73
-    73  10     66     72
-    74  10     67     75
-    75  10     67     74
-    76  16     67     68
-    77  17     68     69
-    78   4     69     76
-    79   4     69     78
-    80   4     69     77
-    81   5     79     80
-    82   6     79     81
-    83   4     80     84
-    84   4     80     83
-    85   4     80     82
-    86  18     85     86
-    87  18     85     87
-    88  18     88     90
-    89  18     88     89
-    90  18     91     93
-    91  18     91     92
-    92  18     94     96
-    93  18     94     95
-    94  18     97     98
-    95  18     97     99
-    96  18    100    101
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-    99  18    103    105
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-   103  18    109    110
-   104  18    112    114
-   105  18    112    113
-   106  18    115    116
-   107  18    115    117
-   108  18    118    120
-   109  18    118    119
-   110  18    121    123
-   111  18    121    122
-   112  18    124    126
-   113  18    124    125
-   114  18    127    128
-   115  18    127    129
-   116  18    130    132
-   117  18    130    131
-   118  18    133    134
-   119  18    133    135
-   120  18    136    137
-   121  18    136    138
-   122  18    139    140
-   123  18    139    141
-   124  18    142    144
-   125  18    142    143
-   126  18    145    147
-   127  18    145    146
-   128  18    148    150
-   129  18    148    149
-   130  18    151    152
-   131  18    151    153
-   132  18    154    156
-   133  18    154    155
-   134  18    157    159
-   135  18    157    158
-   136  18    160    162
-   137  18    160    161
-   138  18    163    164
-   139  18    163    165
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-   141  18    166    167
-   142  18    169    171
-   143  18    169    170
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-   145  18    172    173
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-   147  18    175    176
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-   153  18    184    185
-   154  18    187    188
-   155  18    187    189
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-   157  18    190    192
-   158  18    193    194
-   159  18    193    195
-   160  18    196    197
-   161  18    196    198
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-   163  18    199    200
-   164  18    202    204
-   165  18    202    203
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-   167  18    205    207
-   168  18    208    210
-   169  18    208    209
-   170  18    211    212
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-   175  18    217    218
-   176  18    220    222
-   177  18    220    221
-   178  18    223    224
-   179  18    223    225
-   180  18    226    228
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-   184  18    232    233
-   185  18    232    234
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-   189  18    238    239
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-   191  18    241    243
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-   223  18    289    291
-   224  18    292    294
-   225  18    292    293
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-   228  18    298    299
-   229  18    298    300
-   230  18    301    303
-   231  18    301    302
-   232  18    304    305
-   233  18    304    306
-   234  18    307    309
-   235  18    307    308
-   236  18    310    311
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-   238  18    313    314
-   239  18    313    315
-   240  18    316    317
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-  1300  18   1906   1908
-  1301  18   1906   1907
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-  1317  18   1930   1931
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-  1361  18   1996   1997
-  1362  18   1999   2000
-  1363  18   1999   2001
-  1364  18   2002   2004
-  1365  18   2002   2003
- 
-Angles
- 
-     1   5      2      1      7
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-   517  31   1196   1195   1197
-   518  31   1199   1198   1200
-   519  31   1202   1201   1203
-   520  31   1205   1204   1206
-   521  31   1208   1207   1209
-   522  31   1211   1210   1212
-   523  31   1214   1213   1215
-   524  31   1217   1216   1218
-   525  31   1220   1219   1221
-   526  31   1223   1222   1224
-   527  31   1226   1225   1227
-   528  31   1229   1228   1230
-   529  31   1232   1231   1233
-   530  31   1235   1234   1236
-   531  31   1238   1237   1239
-   532  31   1241   1240   1242
-   533  31   1244   1243   1245
-   534  31   1247   1246   1248
-   535  31   1250   1249   1251
-   536  31   1253   1252   1254
-   537  31   1256   1255   1257
-   538  31   1259   1258   1260
-   539  31   1262   1261   1263
-   540  31   1265   1264   1266
-   541  31   1268   1267   1269
-   542  31   1271   1270   1272
-   543  31   1274   1273   1275
-   544  31   1277   1276   1278
-   545  31   1280   1279   1281
-   546  31   1283   1282   1284
-   547  31   1286   1285   1287
-   548  31   1289   1288   1290
-   549  31   1292   1291   1293
-   550  31   1295   1294   1296
-   551  31   1298   1297   1299
-   552  31   1301   1300   1302
-   553  31   1304   1303   1305
-   554  31   1307   1306   1308
-   555  31   1310   1309   1311
-   556  31   1313   1312   1314
-   557  31   1316   1315   1317
-   558  31   1319   1318   1320
-   559  31   1322   1321   1323
-   560  31   1325   1324   1326
-   561  31   1328   1327   1329
-   562  31   1331   1330   1332
-   563  31   1334   1333   1335
-   564  31   1337   1336   1338
-   565  31   1340   1339   1341
-   566  31   1343   1342   1344
-   567  31   1346   1345   1347
-   568  31   1349   1348   1350
-   569  31   1352   1351   1353
-   570  31   1355   1354   1356
-   571  31   1358   1357   1359
-   572  31   1361   1360   1362
-   573  31   1364   1363   1365
-   574  31   1367   1366   1368
-   575  31   1370   1369   1371
-   576  31   1373   1372   1374
-   577  31   1376   1375   1377
-   578  31   1379   1378   1380
-   579  31   1382   1381   1383
-   580  31   1385   1384   1386
-   581  31   1388   1387   1389
-   582  31   1391   1390   1392
-   583  31   1394   1393   1395
-   584  31   1397   1396   1398
-   585  31   1400   1399   1401
-   586  31   1403   1402   1404
-   587  31   1406   1405   1407
-   588  31   1409   1408   1410
-   589  31   1412   1411   1413
-   590  31   1415   1414   1416
-   591  31   1418   1417   1419
-   592  31   1421   1420   1422
-   593  31   1424   1423   1425
-   594  31   1427   1426   1428
-   595  31   1430   1429   1431
-   596  31   1433   1432   1434
-   597  31   1436   1435   1437
-   598  31   1439   1438   1440
-   599  31   1442   1441   1443
-   600  31   1445   1444   1446
-   601  31   1448   1447   1449
-   602  31   1451   1450   1452
-   603  31   1454   1453   1455
-   604  31   1457   1456   1458
-   605  31   1460   1459   1461
-   606  31   1463   1462   1464
-   607  31   1466   1465   1467
-   608  31   1469   1468   1470
-   609  31   1472   1471   1473
-   610  31   1475   1474   1476
-   611  31   1478   1477   1479
-   612  31   1481   1480   1482
-   613  31   1484   1483   1485
-   614  31   1487   1486   1488
-   615  31   1490   1489   1491
-   616  31   1493   1492   1494
-   617  31   1496   1495   1497
-   618  31   1499   1498   1500
-   619  31   1502   1501   1503
-   620  31   1505   1504   1506
-   621  31   1508   1507   1509
-   622  31   1511   1510   1512
-   623  31   1514   1513   1515
-   624  31   1517   1516   1518
-   625  31   1520   1519   1521
-   626  31   1523   1522   1524
-   627  31   1526   1525   1527
-   628  31   1529   1528   1530
-   629  31   1532   1531   1533
-   630  31   1535   1534   1536
-   631  31   1538   1537   1539
-   632  31   1541   1540   1542
-   633  31   1544   1543   1545
-   634  31   1547   1546   1548
-   635  31   1550   1549   1551
-   636  31   1553   1552   1554
-   637  31   1556   1555   1557
-   638  31   1559   1558   1560
-   639  31   1562   1561   1563
-   640  31   1565   1564   1566
-   641  31   1568   1567   1569
-   642  31   1571   1570   1572
-   643  31   1574   1573   1575
-   644  31   1577   1576   1578
-   645  31   1580   1579   1581
-   646  31   1583   1582   1584
-   647  31   1586   1585   1587
-   648  31   1589   1588   1590
-   649  31   1592   1591   1593
-   650  31   1595   1594   1596
-   651  31   1598   1597   1599
-   652  31   1601   1600   1602
-   653  31   1604   1603   1605
-   654  31   1607   1606   1608
-   655  31   1610   1609   1611
-   656  31   1613   1612   1614
-   657  31   1616   1615   1617
-   658  31   1619   1618   1620
-   659  31   1622   1621   1623
-   660  31   1625   1624   1626
-   661  31   1628   1627   1629
-   662  31   1631   1630   1632
-   663  31   1634   1633   1635
-   664  31   1637   1636   1638
-   665  31   1640   1639   1641
-   666  31   1643   1642   1644
-   667  31   1646   1645   1647
-   668  31   1649   1648   1650
-   669  31   1652   1651   1653
-   670  31   1655   1654   1656
-   671  31   1658   1657   1659
-   672  31   1661   1660   1662
-   673  31   1664   1663   1665
-   674  31   1667   1666   1668
-   675  31   1670   1669   1671
-   676  31   1673   1672   1674
-   677  31   1676   1675   1677
-   678  31   1679   1678   1680
-   679  31   1682   1681   1683
-   680  31   1685   1684   1686
-   681  31   1688   1687   1689
-   682  31   1691   1690   1692
-   683  31   1694   1693   1695
-   684  31   1697   1696   1698
-   685  31   1700   1699   1701
-   686  31   1703   1702   1704
-   687  31   1706   1705   1707
-   688  31   1709   1708   1710
-   689  31   1712   1711   1713
-   690  31   1715   1714   1716
-   691  31   1718   1717   1719
-   692  31   1721   1720   1722
-   693  31   1724   1723   1725
-   694  31   1727   1726   1728
-   695  31   1730   1729   1731
-   696  31   1733   1732   1734
-   697  31   1736   1735   1737
-   698  31   1739   1738   1740
-   699  31   1742   1741   1743
-   700  31   1745   1744   1746
-   701  31   1748   1747   1749
-   702  31   1751   1750   1752
-   703  31   1754   1753   1755
-   704  31   1757   1756   1758
-   705  31   1760   1759   1761
-   706  31   1763   1762   1764
-   707  31   1766   1765   1767
-   708  31   1769   1768   1770
-   709  31   1772   1771   1773
-   710  31   1775   1774   1776
-   711  31   1778   1777   1779
-   712  31   1781   1780   1782
-   713  31   1784   1783   1785
-   714  31   1787   1786   1788
-   715  31   1790   1789   1791
-   716  31   1793   1792   1794
-   717  31   1796   1795   1797
-   718  31   1799   1798   1800
-   719  31   1802   1801   1803
-   720  31   1805   1804   1806
-   721  31   1808   1807   1809
-   722  31   1811   1810   1812
-   723  31   1814   1813   1815
-   724  31   1817   1816   1818
-   725  31   1820   1819   1821
-   726  31   1823   1822   1824
-   727  31   1826   1825   1827
-   728  31   1829   1828   1830
-   729  31   1832   1831   1833
-   730  31   1835   1834   1836
-   731  31   1838   1837   1839
-   732  31   1841   1840   1842
-   733  31   1844   1843   1845
-   734  31   1847   1846   1848
-   735  31   1850   1849   1851
-   736  31   1853   1852   1854
-   737  31   1856   1855   1857
-   738  31   1859   1858   1860
-   739  31   1862   1861   1863
-   740  31   1865   1864   1866
-   741  31   1868   1867   1869
-   742  31   1871   1870   1872
-   743  31   1874   1873   1875
-   744  31   1877   1876   1878
-   745  31   1880   1879   1881
-   746  31   1883   1882   1884
-   747  31   1886   1885   1887
-   748  31   1889   1888   1890
-   749  31   1892   1891   1893
-   750  31   1895   1894   1896
-   751  31   1898   1897   1899
-   752  31   1901   1900   1902
-   753  31   1904   1903   1905
-   754  31   1907   1906   1908
-   755  31   1910   1909   1911
-   756  31   1913   1912   1914
-   757  31   1916   1915   1917
-   758  31   1919   1918   1920
-   759  31   1922   1921   1923
-   760  31   1925   1924   1926
-   761  31   1928   1927   1929
-   762  31   1931   1930   1932
-   763  31   1934   1933   1935
-   764  31   1937   1936   1938
-   765  31   1940   1939   1941
-   766  31   1943   1942   1944
-   767  31   1946   1945   1947
-   768  31   1949   1948   1950
-   769  31   1952   1951   1953
-   770  31   1955   1954   1956
-   771  31   1958   1957   1959
-   772  31   1961   1960   1962
-   773  31   1964   1963   1965
-   774  31   1967   1966   1968
-   775  31   1970   1969   1971
-   776  31   1973   1972   1974
-   777  31   1976   1975   1977
-   778  31   1979   1978   1980
-   779  31   1982   1981   1983
-   780  31   1985   1984   1986
-   781  31   1988   1987   1989
-   782  31   1991   1990   1992
-   783  31   1994   1993   1995
-   784  31   1997   1996   1998
-   785  31   2000   1999   2001
-   786  31   2003   2002   2004
- 
-Dihedrals
- 
-     1   6      3      1      7      8
-     2   6      2      1      7     19
-     3   4      2      1      7      8
-     4   5      2      1      7      8
-     5   6      3      1      7     19
-     6   3      3      1      2      4
-     7   3      3      1      2      6
-     8   3      3      1      2      5
-     9   3      5      2      1      7
-    10   3      4      2      1      7
-    11   3      6      2      1      7
-    12   3     19      7      8     20
-    13   1      1      7      8      9
-    14   3      1      7      8     20
-    15   2      1      7      8     11
-    16   8      9      8     11     22
-    17   3      7      8      9     10
-    18   7      7      8      9     28
-    19   8      7      8     11     21
-    20   8      7      8     11     12
-    21   3      9      8      7     19
-    22   3     11      8      9     28
-    23   8      7      8     11     22
-    24   3     11      8      7     19
-    25  10      9      8     11     12
-    26   3     20      8      9     28
-    27   8      9      8     11     21
-    28   8     20      8     11     22
-    29   8     20      8     11     21
-    30   4      8      9     28     29
-    31   5      8      9     28     29
-    32   6     10      9     28     29
-    33  11     10      9      8     11
-    34   6     10      9     28     32
-    35   3     10      9      8     20
-    36   6      8      9     28     32
-    37   9      8     11     12     13
-    38   8     12     11      8     20
-    39   9      8     11     12     14
-    40  14     14     12     13     15
-    41  13     13     12     14     24
-    42   3     13     12     11     22
-    43  14     13     12     14     16
-    44   3     14     12     11     22
-    45   3     13     12     11     21
-    46  13     11     12     14     24
-    47  12     11     12     14     16
-    48   3     14     12     11     21
-    49  13     11     12     13     23
-    50  13     14     12     13     23
-    51  12     11     12     13     15
-    52  16     23     13     15     25
-    53  13     12     13     15     25
-    54  14     12     13     15     17
-    55  14     12     14     16     17
-    56  13     12     14     16     26
-    57  16     24     14     16     26
-    58  12     13     15     17     18
-    59  13     17     15     13     23
-    60  14     13     15     17     16
-    61  12     14     16     17     18
-    62  13     17     16     14     24
-    63  14     14     16     17     15
-    64  15     16     17     18     27
-    65  13     15     17     16     26
-    66  13     18     17     15     25
-    67  15     15     17     18     27
-    68  13     16     17     15     25
-    69  13     18     17     16     26
-    70   1      9     28     29     30
-    71   3     32     28     29     33
-    72   3      9     28     29     33
-    73   3      9     28     29     34
-    74   3     32     28     29     34
-    75   3     33     29     30     35
-    76   3     30     29     28     32
-    77   3     34     29     30     35
-    78   7     28     29     30     35
-    79   3     28     29     30     31
-    80   6     29     30     35     39
-    81   4     29     30     35     36
-    82   5     29     30     35     36
-    83   3     31     30     29     34
-    84   3     31     30     29     33
-    85   6     31     30     35     39
-    86   6     31     30     35     36
-    87   1     30     35     36     37
-    88   3     39     35     36     41
-    89   3     30     35     36     40
-    90   3     30     35     36     41
-    91   3     39     35     36     40
-    92   3     40     36     37     42
-    93   3     41     36     37     42
-    94   7     35     36     37     42
-    95   3     35     36     37     38
-    96   3     37     36     35     39
-    97   6     38     37     42     53
-    98   3     38     37     36     40
-    99   6     38     37     42     43
-   100   4     36     37     42     43
-   101   6     36     37     42     53
-   102   5     36     37     42     43
-   103   3     38     37     36     41
-   104   3     37     42     43     54
-   105   1     37     42     43     44
-   106   3     53     42     43     54
-   107   2     37     42     43     46
-   108  10     44     43     46     47
-   109   3     44     43     42     53
-   110   8     42     43     46     56
-   111   8     42     43     46     55
-   112   8     42     43     46     47
-   113   3     46     43     42     53
-   114   8     44     43     46     55
-   115   8     54     43     46     56
-   116   7     42     43     44     62
-   117   3     42     43     44     45
-   118   3     46     43     44     62
-   119   3     54     43     44     62
-   120   8     54     43     46     55
-   121   8     44     43     46     56
-   122   5     43     44     62     63
-   123   6     45     44     62     70
-   124   6     43     44     62     70
-   125   4     43     44     62     63
-   126  11     45     44     43     46
-   127   3     45     44     43     54
-   128   6     45     44     62     63
-   129   9     43     46     47     48
-   130   8     47     46     43     54
-   131   9     43     46     47     49
-   132   3     49     47     46     55
-   133  13     46     47     48     57
-   134  14     49     47     48     50
-   135   3     49     47     46     56
-   136  12     46     47     48     50
-   137  12     46     47     49     51
-   138  14     48     47     49     51
-   139  13     46     47     49     58
-   140   3     48     47     46     55
-   141   3     48     47     46     56
-   142  13     48     47     49     58
-   143  13     49     47     48     57
-   144  14     47     48     50     52
-   145  16     57     48     50     59
-   146  13     47     48     50     59
-   147  16     58     49     51     60
-   148  13     47     49     51     60
-   149  14     47     49     51     52
-   150  13     48     50     52     61
-   151  14     48     50     52     51
-   152  16     59     50     52     61
-   153  13     52     50     48     57
-   154  14     49     51     52     50
-   155  13     49     51     52     61
-   156  13     52     51     49     58
-   157  16     60     51     52     61
-   158  13     51     52     50     59
-   159  13     50     52     51     60
-   160   3     70     62     63     71
-   161   2     44     62     63     66
-   162   1     44     62     63     64
-   163   3     44     62     63     71
-   164   8     62     63     66     72
-   165   8     62     63     66     67
-   166   3     71     63     64     79
-   167   3     62     63     64     65
-   168   3     64     63     62     70
-   169   8     62     63     66     73
-   170   7     62     63     64     79
-   171   8     64     63     66     67
-   172   3     66     63     64     79
-   173   8     64     63     66     72
-   174   3     66     63     62     70
-   175   8     71     63     66     73
-   176   8     64     63     66     73
-   177   8     71     63     66     72
-   178   6     63     64     79     81
-   179   6     65     64     79     80
-   180   3     65     64     63     71
-   181   4     63     64     79     80
-   182   6     65     64     79     81
-   183   5     63     64     79     80
-   184  11     65     64     63     66
-   185   8     67     66     63     71
-   186  17     63     66     67     74
-   187  17     72     66     67     75
-   188  17     63     66     67     75
-   189  17     63     66     67     68
-   190  17     73     66     67     74
-   191  17     73     66     67     75
-   192  17     72     66     67     74
-   193  19     66     67     68     69
-   194  21     68     67     66     72
-   195  18     66     67     68     69
-   196  21     68     67     66     73
-   197  20     69     68     67     74
-   198  20     69     68     67     75
-   199  20     67     68     69     77
-   200  20     67     68     69     76
-   201  20     67     68     69     78
-   202   3     81     79     80     83
-   203   3     81     79     80     84
-   204   3     64     79     80     84
-   205   3     81     79     80     82
-   206   3     64     79     80     83
-   207   3     64     79     80     82
- 
-Impropers
- 
-     1   2      7      1      8     19
-     2   1      1      2      7      3
-     3   1      9      8     28     10
-     4   2     28      9     29     32
-     5   1     30     29     35     31
-     6   2     35     30     36     39
-     7   1     37     36     42     38
-     8   2     42     37     43     53
-     9   1     44     43     62     45
-    10   2     62     44     63     70
-    11   1     64     63     79     65
-    12   2     79     64     80     81
diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
new file mode 120000
index 0000000000..f523fc92c1
--- /dev/null
+++ b/tools/replica/example/data.peptide
@@ -0,0 +1 @@
+../../../examples/peptide/data.peptide
\ No newline at end of file

From bb0225c02ed7470b3e2a01a824a0a83c1038998e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 5 Sep 2019 14:29:10 -0400
Subject: [PATCH 095/192] clear svector for every invocation. document changes

---
 doc/src/compute_pair_local.txt | 5 ++++-
 src/pair_hybrid.cpp            | 3 ++-
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute_pair_local.txt b/doc/src/compute_pair_local.txt
index 1460ba18a5..baf394505f 100644
--- a/doc/src/compute_pair_local.txt
+++ b/doc/src/compute_pair_local.txt
@@ -62,7 +62,10 @@ pair styles do not define any additional quantities, so N = 0.  An
 example of ones that do are the "granular pair styles"_pair_gran.html
 which calculate the tangential force between two particles and return
 its components and magnitude acting on atom I for N = 1,2,3,4.  See
-individual pair styles for details.
+individual pair styles for details. When using hybrid pair styles,
+these quantities are the combined lists of the individual quantities
+for the pair styles active for a given pair of atom types padded with
+zeros.
 
 The value {dist} will be in distance "units"_units.html.  The value
 {eng} will be in energy "units"_units.html.  The values {force}, {fx},
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 31f017df12..8374e0cfe6 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -363,7 +363,7 @@ void PairHybrid::flags()
     if (styles[m]->compute_flag) compute_flag = 1;
   }
 
-  // single_extra = sum of all sub-style single_extra
+  // single_extra = list all sub-style single_extra
   // allocate svector
 
   single_extra = 0;
@@ -759,6 +759,7 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
   fforce = 0.0;
   double esum = 0.0;
   int n = 0;
+  if (single_extra) memset(svector,0,single_extra*sizeof(double));
 
   for (int m = 0; m < nmap[itype][jtype]; m++) {
     if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {

From 4fdece59a593d9257d298eeda8db2869d3041e49 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Thu, 5 Sep 2019 21:19:57 -0700
Subject: [PATCH 096/192] (a)fixed bz2 import, (b)linked to data.peptide in
 examples/peptide, (c)added a runlog

---
 tools/replica/example/data.peptide   | 6531 --------------------------
 tools/replica/example/in.peptide     |    2 +-
 tools/replica/example/run.sh         |    7 +-
 tools/replica/example/runlog.05Sep19 |  249 +
 tools/replica/reorder_remd_traj.py   |    2 +-
 5 files changed, 256 insertions(+), 6535 deletions(-)
 delete mode 100644 tools/replica/example/data.peptide
 create mode 100644 tools/replica/example/runlog.05Sep19

diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
deleted file mode 100644
index f9dfb6e485..0000000000
--- a/tools/replica/example/data.peptide
+++ /dev/null
@@ -1,6531 +0,0 @@
-LAMMPS Description
- 
-        2004  atoms
-        1365  bonds
-         786  angles
-         207  dihedrals
-          12  impropers
- 
-          14  atom types
-          18  bond types
-          31  angle types
-          21  dihedral types
-           2  improper types
- 
- 36.840194 64.211560 xlo xhi
- 41.013691 68.385058 ylo yhi
- 29.768095 57.139462 zlo zhi
- 
-Masses
- 
-  1 12.0110
-  2 12.0110
-  3 15.9990
-  4  1.0080
-  5 14.0070
-  6 12.0110
-  7 12.0110
-  8 12.0110
-  9 15.9990
- 10  1.0080
- 11  1.0080
- 12 32.0660
- 13 16.0000
- 14  1.0100
- 
-Pair Coeffs
- 
-  1    0.110000    3.563595    0.110000    3.563595
-  2    0.080000    3.670503    0.010000    3.385415
-  3    0.120000    3.029056    0.120000    2.494516
-  4    0.022000    2.351973    0.022000    2.351973
-  5    0.200000    3.296325    0.200000    2.761786
-  6    0.020000    4.053589    0.010000    3.385415
-  7    0.055000    3.875410    0.010000    3.385415
-  8    0.070000    3.550053    0.070000    3.550053
-  9    0.152100    3.153782    0.152100    3.153782
- 10    0.046000    0.400014    0.046000    0.400014
- 11    0.030000    2.420037    0.030000    2.420037
- 12    0.450000    3.563595    0.450000    3.563595
- 13    0.152100    3.150570    0.152100    3.150570
- 14    0.046000    0.400014    0.046000    0.400014
- 
-Bond Coeffs
- 
-  1  249.999999    1.490000
-  2  620.000001    1.230000
-  3  370.000000    1.345000
-  4  322.000001    1.111000
-  5  319.999999    1.430000
-  6  440.000000    0.997000
-  7  222.500001    1.538000
-  8  330.000001    1.080000
-  9  230.000000    1.490000
- 10  309.000001    1.111000
- 11  305.000000    1.375000
- 12  340.000001    1.080000
- 13  334.300000    1.411000
- 14  545.000001    0.960000
- 15  222.500001    1.530000
- 16  198.000000    1.818000
- 17  239.999999    1.816000
- 18  450.000000    0.957200
- 
-Angle Coeffs
- 
-  1   33.000000  109.500000   30.000000    2.163000
-  2   50.000000  120.000000    0.000000    0.000000
-  3   34.000000  123.000000    0.000000    0.000000
-  4   80.000000  121.000000    0.000000    0.000000
-  5   80.000000  116.500000    0.000000    0.000000
-  6   80.000000  122.500000    0.000000    0.000000
-  7   35.500000  108.400000    5.400000    1.802000
-  8   50.000000  107.000000    0.000000    0.000000
-  9   70.000000  113.500000    0.000000    0.000000
- 10   48.000000  108.000000    0.000000    0.000000
- 11   35.000000  117.000000    0.000000    0.000000
- 12   51.800000  107.500000    0.000000    0.000000
- 13   33.430000  110.100000   22.530000    2.179000
- 14   52.000000  108.000000    0.000000    0.000000
- 15   50.000000  109.500000    0.000000    0.000000
- 16   35.000000  111.000000    0.000000    0.000000
- 17   45.800000  122.300000    0.000000    0.000000
- 18   49.300000  107.500000    0.000000    0.000000
- 19   40.000000  120.000000   35.000000    2.416200
- 20   30.000000  120.000000   22.000000    2.152500
- 21   45.200000  120.000000    0.000000    0.000000
- 22   65.000000  108.000000    0.000000    0.000000
- 23   35.500000  109.000000    5.400000    1.802000
- 24   36.000000  115.000000    0.000000    0.000000
- 25   58.350000  113.500000   11.160000    2.561000
- 26   58.000000  114.500000    0.000000    0.000000
- 27   26.500000  110.100000   22.530000    2.179000
- 28   34.000000   95.000000    0.000000    0.000000
- 29   46.100000  111.300000    0.000000    0.000000
- 30   51.500000  109.500000    0.000000    0.000000
- 31   55.000000  104.520000    0.000000    0.000000
- 
-Dihedral Coeffs
- 
-  1    0.200000   1 180    1.000000
-  2    1.800000   1   0    1.000000
-  3    0.000000   1   0    1.000000
-  4    1.600000   1   0    0.500000
-  5    2.500000   2 180    0.500000
-  6    2.500000   2 180    1.000000
-  7    0.600000   1   0    1.000000
-  8    0.200000   3   0    1.000000
-  9    0.230000   2 180    1.000000
- 10    0.040000   3   0    1.000000
- 11    1.400000   1   0    1.000000
- 12    3.100000   2 180    1.000000
- 13    4.200000   2 180    1.000000
- 14    3.100000   2 180    0.500000
- 15    0.990000   2 180    1.000000
- 16    2.400000   2 180    1.000000
- 17    0.195000   3   0    1.000000
- 18    0.240000   1 180    0.500000
- 19    0.370000   3   0    0.500000
- 20    0.280000   3   0    1.000000
- 21    0.010000   3   0    1.000000
- 
-Improper Coeffs
- 
-  1  120.000000    0.000000
-  2   20.000000    0.000000
- 
-Atoms
- 
-      1      1   1   0.510  43.99993  58.52678  36.78550   0   0   0
-      2      1   2  -0.270  45.10395  58.23499  35.86693   0   0   0
-      3      1   3  -0.510  43.81519  59.54928  37.43995   0   0   0
-      4      1   4   0.090  45.71714  57.34797  36.13434   0   0   0
-      5      1   4   0.090  45.72261  59.13657  35.67007   0   0   0
-      6      1   4   0.090  44.66624  58.09539  34.85538   0   0   0
-      7      1   5  -0.470  43.28193  57.47427  36.91953   0   0   0
-      8      1   6   0.070  42.07157  57.45486  37.62418   0   0   0
-      9      1   1   0.510  42.19985  57.57789  39.12163   0   0   0
-     10      1   3  -0.510  41.88641  58.62251  39.70398   0   0   0
-     11      1   7  -0.180  41.25052  56.15304  37.41811   0   0   0
-     12      1   8   0.000  40.88511  55.94638  35.97460   0   0   0
-     13      1   8  -0.115  41.48305  54.96372  35.11223   0   0   0
-     14      1   8  -0.115  39.74003  56.60996  35.46443   0   0   0
-     15      1   8  -0.115  41.02111  54.75715  33.80764   0   0   0
-     16      1   8  -0.115  39.26180  56.39194  34.12024   0   0   0
-     17      1   8   0.110  39.92330  55.46092  33.27135   0   0   0
-     18      1   9  -0.540  39.48164  55.22919  31.91865   0   0   0
-     19      1  10   0.310  43.60633  56.61693  36.52744   0   0   0
-     20      1   4   0.090  41.49619  58.31145  37.30543   0   0   0
-     21      1   4   0.090  41.88498  55.29476  37.72657   0   0   0
-     22      1   4   0.090  40.30899  56.19690  38.00627   0   0   0
-     23      1  11   0.115  42.31528  54.36176  35.44606   0   0   0
-     24      1  11   0.115  39.26330  57.31216  36.13230   0   0   0
-     25      1  11   0.115  41.62695  54.10606  33.19490   0   0   0
-     26      1  11   0.115  38.42147  56.98236  33.78612   0   0   0
-     27      1  10   0.430  38.78233  55.86217  31.74004   0   0   0
-     28      1   5  -0.470  42.79933  56.56370  39.79000   0   0   0
-     29      1   7  -0.020  42.96709  56.75379  41.28116   0   0   0
-     30      1   1   0.510  43.83019  55.68988  41.92255   0   0   0
-     31      1   3  -0.510  44.98521  55.93104  42.21713   0   0   0
-     32      1  10   0.310  43.13466  55.75696  39.30966   0   0   0
-     33      1   4   0.090  42.04692  56.86721  41.83507   0   0   0
-     34      1   4   0.090  43.52938  57.66324  41.43329   0   0   0
-     35      1   5  -0.470  43.26792  54.43342  42.07043   0   0   0
-     36      1   7  -0.020  43.92411  53.28930  42.63327   0   0   0
-     37      1   1   0.510  43.51012  53.02289  44.10510   0   0   0
-     38      1   3  -0.510  42.35086  53.07863  44.50806   0   0   0
-     39      1  10   0.310  42.28859  54.34993  41.90323   0   0   0
-     40      1   4   0.090  44.98464  53.47473  42.54797   0   0   0
-     41      1   4   0.090  43.49715  52.54787  41.97419   0   0   0
-     42      1   5  -0.470  44.51925  52.64535  44.88133   0   0   0
-     43      1   6   0.070  44.47588  52.35054  46.24397   0   0   0
-     44      1   1   0.510  45.40218  53.34579  46.94730   0   0   0
-     45      1   3  -0.510  45.23520  54.55893  46.92038   0   0   0
-     46      1   7  -0.180  44.77960  50.82831  46.50232   0   0   0
-     47      1   8   0.000  43.72184  49.84551  45.98093   0   0   0
-     48      1   8  -0.115  44.14810  49.00477  44.97195   0   0   0
-     49      1   8  -0.115  42.43499  49.66652  46.53541   0   0   0
-     50      1   8  -0.115  43.26154  48.00434  44.46769   0   0   0
-     51      1   8  -0.115  41.54732  48.79670  45.95416   0   0   0
-     52      1   8  -0.115  41.98220  47.90746  44.95574   0   0   0
-     53      1  10   0.310  45.39510  52.50937  44.42482   0   0   0
-     54      1   4   0.090  43.51312  52.58974  46.67092   0   0   0
-     55      1   4   0.090  44.89709  50.54313  47.56965   0   0   0
-     56      1   4   0.090  45.72096  50.49337  46.01654   0   0   0
-     57      1  11   0.115  45.13573  49.07933  44.54134   0   0   0
-     58      1  11   0.115  42.07869  50.34816  47.29358   0   0   0
-     59      1  11   0.115  43.47793  47.29281  43.68456   0   0   0
-     60      1  11   0.115  40.52625  48.76134  46.30425   0   0   0
-     61      1  11   0.115  41.35446  47.13287  44.54059   0   0   0
-     62      1   5  -0.470  46.41448  52.86278  47.68291   0   0   0
-     63      1   6   0.070  47.25136  53.68184  48.51163   0   0   0
-     64      1   1   0.510  48.33905  54.40097  47.73886   0   0   0
-     65      1   3  -0.510  49.27132  53.85220  47.16549   0   0   0
-     66      1   7  -0.180  47.88329  52.75681  49.60227   0   0   0
-     67      1   7  -0.140  48.82515  53.51102  50.61578   0   0   0
-     68      1  12  -0.090  48.12492  55.00373  51.43039   0   0   0
-     69      1   2  -0.220  47.70783  54.12980  53.04072   0   0   0
-     70      1  10   0.310  46.67199  51.90088  47.73231   0   0   0
-     71      1   4   0.090  46.64593  54.43552  48.99310   0   0   0
-     72      1   4   0.090  48.41361  51.90817  49.11968   0   0   0
-     73      1   4   0.090  47.08748  52.35196  50.26341   0   0   0
-     74      1   4   0.090  49.16067  52.81305  51.41238   0   0   0
-     75      1   4   0.090  49.73705  53.67062  50.00155   0   0   0
-     76      1   4   0.090  47.18593  54.84215  53.71488   0   0   0
-     77      1   4   0.090  48.69939  53.91624  53.49408   0   0   0
-     78      1   4   0.090  47.19749  53.18294  52.76264   0   0   0
-     79      1   5  -0.470  48.34472  55.71775  47.80498   0   0   0
-     80      1   2  -0.110  49.37792  56.51754  47.29492   0   0   0
-     81      1  10   0.310  47.51777  56.11617  48.19410   0   0   0
-     82      1   4   0.090  50.41495  56.13038  47.38980   0   0   0
-     83      1   4   0.090  49.23515  57.51193  47.76940   0   0   0
-     84      1   4   0.090  49.28612  56.52094  46.18773   0   0   0
-     85      2  13  -0.834  52.28049  45.72878  41.48140  -1   0   1
-     86      2  14   0.417  51.97210  46.07066  40.64218  -1   0   1
-     87      2  14   0.417  52.43689  44.79855  41.31868  -1   0   1
-     88      3  13  -0.834  43.84472  45.66062  47.17660  -2  -1  -1
-     89      3  14   0.417  43.42120  44.88337  46.81226  -2  -1  -1
-     90      3  14   0.417  44.31099  46.04907  46.43636  -2  -1  -1
-     91      4  13  -0.834  51.27805  50.25403  54.67397   0   0  -1
-     92      4  14   0.417  50.81295  50.23728  53.83753   0   0  -1
-     93      4  14   0.417  52.00273  49.63953  54.55795   0   0  -1
-     94      5  13  -0.834  44.71976  53.72011  56.43834  -1   0  -1
-     95      5  14   0.417  44.56050  53.84218  55.50241  -1   0  -1
-     96      5  14   0.417  44.91937  52.78829  56.52828  -1   0  -1
-     97      6  13  -0.834  37.07074  62.07204  53.35752  -1  -1  -1
-     98      6  14   0.417  64.17057  61.77089  52.49043  -2  -1  -1
-     99      6  14   0.417  37.90147  62.52273  53.20573  -1  -1  -1
-    100      7  13  -0.834  38.31817  66.10834  49.17406   0  -1   0
-    101      7  14   0.417  37.39300  65.93985  48.99534   0  -1   0
-    102      7  14   0.417  38.36506  66.20528  50.12520   0  -1   0
-    103      8  13  -0.834  60.90915  45.97690  35.53863  -1  -1   1
-    104      8  14   0.417  61.19898  46.87819  35.39745  -1  -1   1
-    105      8  14   0.417  59.98680  45.97855  35.28269  -1  -1   1
-    106      9  13  -0.834  54.33913  64.47210  51.00391  -1  -2   0
-    107      9  14   0.417  54.43191  63.71377  50.42724  -1  -2   0
-    108      9  14   0.417  55.16289  64.94980  50.90662  -1  -2   0
-    109     10  13  -0.834  44.58017  54.03749  53.84708   1   0  -1
-    110     10  14   0.417  43.87040  54.43768  53.34476   1   0  -1
-    111     10  14   0.417  45.02999  53.47261  53.21873   1   0  -1
-    112     11  13  -0.834  45.48693  52.12363  34.38241   0  -1   1
-    113     11  14   0.417  45.46898  52.67450  33.59981   0  -1   1
-    114     11  14   0.417  44.61476  52.22113  34.76457   0  -1   1
-    115     12  13  -0.834  60.15770  61.68799  54.74753   1   0  -2
-    116     12  14   0.417  59.23977  61.46439  54.59378   1   0  -2
-    117     12  14   0.417  60.43785  61.08922  55.43980   1   0  -2
-    118     13  13  -0.834  60.74732  66.72156  42.80906   1  -2   0
-    119     13  14   0.417  60.34713  66.21969  42.09898   1  -2   0
-    120     13  14   0.417  60.92444  66.07344  43.49082   1  -2   0
-    121     14  13  -0.834  60.82245  64.17281  50.54212   0   0   0
-    122     14  14   0.417  61.43571  64.88448  50.35863   0   0   0
-    123     14  14   0.417  60.87804  64.04633  51.48930   0   0   0
-    124     15  13  -0.834  36.92704  63.01353  56.05215   0  -1   0
-    125     15  14   0.417  37.10744  62.17054  56.46815   0  -1   0
-    126     15  14   0.417  64.06237  62.79109  55.15157  -1  -1   0
-    127     16  13  -0.834  48.35559  58.70568  56.14001   1   0   0
-    128     16  14   0.417  48.11655  59.48087  55.63191   1   0   0
-    129     16  14   0.417  47.93212  58.83502  56.98865   1   0   0
-    130     17  13  -0.834  58.14651  57.18542  51.08241   0  -1  -1
-    131     17  14   0.417  57.88523  56.72609  51.88052   0  -1  -1
-    132     17  14   0.417  57.35121  57.63116  50.79076   0  -1  -1
-    133     18  13  -0.834  58.09837  59.68005  36.16995  -1   0   0
-    134     18  14   0.417  58.25901  58.76822  36.41283  -1   0   0
-    135     18  14   0.417  58.56239  60.19049  36.83355  -1   0   0
-    136     19  13  -0.834  52.29019  60.51169  50.55611   0  -2   1
-    137     19  14   0.417  52.61972  60.01708  51.30645   0  -2   1
-    138     19  14   0.417  52.55621  59.99722  49.79401   0  -2   1
-    139     20  13  -0.834  41.36642  50.33705  42.98530   0  -1  -1
-    140     20  14   0.417  41.27846  50.09969  43.90844   0  -1  -1
-    141     20  14   0.417  40.99321  51.21659  42.92708   0  -1  -1
-    142     21  13  -0.834  53.76920  67.02645  32.18667  -1   0   1
-    143     21  14   0.417  53.59447  67.18509  31.25901  -1   0   1
-    144     21  14   0.417  54.65308  67.36647  32.32596  -1   0   1
-    145     22  13  -0.834  57.83691  45.33663  46.94671   0   0  -2
-    146     22  14   0.417  57.36287  45.59552  46.15647   0   0  -2
-    147     22  14   0.417  58.62995  44.91017  46.62197   0   0  -2
-    148     23  13  -0.834  60.34518  45.83000  45.57964  -1   0   0
-    149     23  14   0.417  60.61871  44.93757  45.79176  -1   0   0
-    150     23  14   0.417  61.09971  46.21212  45.13141  -1   0   0
-    151     24  13  -0.834  55.97902  46.85046  56.80163   0   1   1
-    152     24  14   0.417  56.57528  46.69952  30.16370   0   1   2
-    153     24  14   0.417  55.81156  47.79276  56.81850   0   1   1
-    154     25  13  -0.834  57.54668  45.52135  31.46139  -1   0   1
-    155     25  14   0.417  58.36291  46.00311  31.32743  -1   0   1
-    156     25  14   0.417  57.54151  45.31312  32.39566  -1   0   1
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-   1058    326  14   0.417  46.25179  64.38626  39.53508   1   1  -1
-   1059    326  14   0.417  44.85376  63.80686  39.49409   1   1  -1
-   1060    327  13  -0.834  58.00953  52.38584  37.67148  -1   1   1
-   1061    327  14   0.417  58.24242  51.47235  37.50553  -1   1   1
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-   1066    329  13  -0.834  53.69444  52.39171  45.41982   1   0   0
-   1067    329  14   0.417  53.84961  51.45739  45.55855   1   0   0
-   1068    329  14   0.417  52.75879  52.45359  45.22750   1   0   0
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-   1070    330  14   0.417  39.08908  61.47644  29.90887   2   0   0
-   1071    330  14   0.417  38.64185  60.39196  30.86585   2   0   0
-   1072    331  13  -0.834  48.03336  64.84935  43.13262  -1   0  -2
-   1073    331  14   0.417  48.90813  65.00919  43.48682  -1   0  -2
-   1074    331  14   0.417  47.46214  65.43367  43.63114  -1   0  -2
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-   1076    332  14   0.417  38.74743  66.72116  36.66944   2   0   0
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-   1086    335  14   0.417  48.58530  45.94693  52.44163  -1   3  -1
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-   1088    336  14   0.417  57.77048  41.84330  40.88539  -1   0   0
-   1089    336  14   0.417  58.81275  41.43332  39.86682  -1   0   0
-   1090    337  13  -0.834  57.56034  60.98533  43.60766   0  -1   0
-   1091    337  14   0.417  56.67639  60.61816  43.59917   0  -1   0
-   1092    337  14   0.417  57.42830  61.92611  43.72486   0  -1   0
-   1093    338  13  -0.834  44.68088  65.08579  34.27880  -1   0   2
-   1094    338  14   0.417  45.54678  65.09564  34.68668  -1   0   2
-   1095    338  14   0.417  44.45037  64.15818  34.22739  -1   0   2
-   1096    339  13  -0.834  54.98236  48.04093  42.26075   0   0   0
-   1097    339  14   0.417  55.16505  47.86552  43.18384   0   0   0
-   1098    339  14   0.417  55.70493  48.59999  41.97513   0   0   0
-   1099    340  13  -0.834  60.57099  56.88773  56.53671   0   0   1
-   1100    340  14   0.417  60.67151  56.21616  29.83998   0   0   2
-   1101    340  14   0.417  61.34465  56.78824  55.98192   0   0   1
-   1102    341  13  -0.834  48.05045  49.69974  47.93542  -1   0   0
-   1103    341  14   0.417  48.70922  49.23613  48.45249  -1   0   0
-   1104    341  14   0.417  48.26410  49.48583  47.02721  -1   0   0
-   1105    342  13  -0.834  40.63207  55.77589  49.21695   1   0  -1
-   1106    342  14   0.417  40.84917  56.26844  50.00847   1   0  -1
-   1107    342  14   0.417  41.40772  55.85904  48.66226   1   0  -1
-   1108    343  13  -0.834  61.66015  42.71355  39.91223   0   0   0
-   1109    343  14   0.417  61.87748  41.86774  40.30419   0   0   0
-   1110    343  14   0.417  61.98864  42.65380  39.01514   0   0   0
-   1111    344  13  -0.834  38.52157  65.12766  57.04010   0  -1  -1
-   1112    344  14   0.417  38.04157  64.32142  56.85084   0  -1  -1
-   1113    344  14   0.417  39.36310  65.01535  56.59799   0  -1  -1
-   1114    345  13  -0.834  54.26556  44.72348  38.61852  -1   0   0
-   1115    345  14   0.417  54.65781  45.53245  38.94708  -1   0   0
-   1116    345  14   0.417  54.97105  44.29396  38.13473  -1   0   0
-   1117    346  13  -0.834  55.38993  55.61246  43.96322  -1   0   1
-   1118    346  14   0.417  54.74535  54.99107  43.62461  -1   0   1
-   1119    346  14   0.417  55.11835  55.77119  44.86726  -1   0   1
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-   1121    347  14   0.417  55.77599  55.59187  50.45611  -1  -1   0
-   1122    347  14   0.417  56.93756  54.68448  50.80151  -1  -1   0
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-   1124    348  14   0.417  45.28578  66.71904  35.77429   1   1  -1
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-   1126    349  13  -0.834  62.75278  45.54084  32.23733   0   0   0
-   1127    349  14   0.417  62.61586  44.79986  31.64705   0   0   0
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-   1129    350  13  -0.834  57.50625  65.62986  39.74454   0   0   0
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-   1136    352  14   0.417  37.99062  41.49514  53.70339   0   0   0
-   1137    352  14   0.417  37.83337  41.45341  52.19826   0   0   0
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-   1139    353  14   0.417  41.31256  47.71502  37.90580   1   0   1
-   1140    353  14   0.417  40.21612  48.69426  38.26747   1   0   1
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-   1142    354  14   0.417  59.83662  62.43212  30.17023   0   2  -1
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-   1145    355  14   0.417  47.12209  64.85952  48.22523   0   1  -1
-   1146    355  14   0.417  47.44823  63.38856  48.37295   0   1  -1
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-   1148    356  14   0.417  39.20464  45.52138  41.35308   1   1   0
-   1149    356  14   0.417  37.90440  44.89009  41.80335   1   1   0
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-   1151    357  14   0.417  39.51269  48.14149  53.26554   0   1   0
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-   1154    358  14   0.417  44.63649  48.48457  30.60794   0   2   1
-   1155    358  14   0.417  44.70163  48.80464  56.50106   0   2   0
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-   1160    360  14   0.417  40.91087  66.51539  47.09156   0   0   1
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-   1165    362  13  -0.834  46.41755  62.84035  30.52059   0   0   1
-   1166    362  14   0.417  46.37357  61.90548  30.72136   0   0   1
-   1167    362  14   0.417  46.76359  62.87829  57.00030   0   0   0
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-   1175    365  14   0.417  39.89820  47.61495  48.55824   3  -2   1
-   1176    365  14   0.417  40.87520  46.72352  49.29493   3  -2   1
-   1177    366  13  -0.834  56.56957  65.78976  45.32589   0  -2  -1
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-   1181    367  14   0.417  38.78516  47.21384  44.73589   2   0   0
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-   1184    368  14   0.417  44.73771  49.39892  40.51002  -1   0  -2
-   1185    368  14   0.417  45.90701  48.47357  40.77155  -1   0  -2
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-   1187    369  14   0.417  53.94849  55.50033  32.61083   0  -1   0
-   1188    369  14   0.417  53.13070  54.29402  32.20107   0  -1   0
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-   1190    370  14   0.417  58.48296  64.72380  38.60343  -1  -1  -2
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-   1193    371  14   0.417  52.69114  61.24136  40.69160   0  -1   0
-   1194    371  14   0.417  51.74755  62.21395  41.36660   0  -1   0
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-   1196    372  14   0.417  44.98211  64.35001  53.59994  -1  -2  -1
-   1197    372  14   0.417  43.75271  63.78587  52.92008  -1  -2  -1
-   1198    373  13  -0.834  61.50835  48.76378  34.91047   0   0  -1
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-   1201    374  13  -0.834  61.51337  41.63477  44.26291  -1  -1   0
-   1202    374  14   0.417  62.42662  41.58544  44.54543  -1  -1   0
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-   1205    375  14   0.417  58.46456  43.28438  34.25535   0  -1   0
-   1206    375  14   0.417  58.09278  43.15396  32.79362   0  -1   0
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-   1217    379  14   0.417  61.05342  55.38616  45.83857   1   0  -1
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-   1220    380  14   0.417  61.77710  48.43881  37.75572   0   0   2
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-   1228    383  13  -0.834  47.20253  45.34580  30.26781   0   0   1
-   1229    383  14   0.417  47.05738  44.40526  30.16508   0   0   1
-   1230    383  14   0.417  46.80592  45.73631  56.86044   0   0   0
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-   1236    385  14   0.417  41.41926  63.77568  51.79343   1   0   0
-   1237    386  13  -0.834  43.82615  43.47821  52.97551   0   0   0
-   1238    386  14   0.417  43.64099  42.56407  52.76025   0   0   0
-   1239    386  14   0.417  44.58924  43.43914  53.55207   0   0   0
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-   1241    387  14   0.417  64.14591  63.71296  39.22023   0  -1  -1
-   1242    387  14   0.417  62.70901  64.01191  38.84896   0  -1  -1
-   1243    388  13  -0.834  57.85225  42.19019  46.82252   1   1  -2
-   1244    388  14   0.417  57.61712  42.29475  47.74450   1   1  -2
-   1245    388  14   0.417  57.29406  42.81537  46.36013   1   1  -2
-   1246    389  13  -0.834  57.90802  64.30101  52.26362   1   0   1
-   1247    389  14   0.417  58.43907  64.81717  52.87010   1   0   1
-   1248    389  14   0.417  58.54387  63.78888  51.76396   1   0   1
-   1249    390  13  -0.834  53.18379  66.68791  54.05156   1  -2   0
-   1250    390  14   0.417  52.23394  66.79510  54.00115   1  -2   0
-   1251    390  14   0.417  53.33447  65.77140  53.82015   1  -2   0
-   1252    391  13  -0.834  56.95394  68.26036  36.42711  -1   1   1
-   1253    391  14   0.417  56.91362  41.83232  36.58445  -1   2   1
-   1254    391  14   0.417  57.79173  67.98998  36.80292  -1   1   1
-   1255    392  13  -0.834  64.19252  44.20158  54.88143   0   0   0
-   1256    392  14   0.417  64.09322  45.07899  54.51194   0   0   0
-   1257    392  14   0.417  63.39239  43.74201  54.62684   0   0   0
-   1258    393  13  -0.834  63.10536  65.42626  48.53464   0   0   0
-   1259    393  14   0.417  62.79665  64.63036  48.10166   0   0   0
-   1260    393  14   0.417  62.77768  65.35429  49.43112   0   0   0
-   1261    394  13  -0.834  49.28836  66.20367  32.27628   1  -1   0
-   1262    394  14   0.417  49.46858  65.88738  33.16155   1  -1   0
-   1263    394  14   0.417  49.29197  65.41476  31.73420   1  -1   0
-   1264    395  13  -0.834  46.11216  66.09570  44.77896   0  -1   0
-   1265    395  14   0.417  45.90309  66.07762  45.71287   0  -1   0
-   1266    395  14   0.417  45.36137  65.67813  44.35683   0  -1   0
-   1267    396  13  -0.834  41.43943  50.30026  52.32584   1   0   0
-   1268    396  14   0.417  41.39866  49.93140  51.44351   1   0   0
-   1269    396  14   0.417  40.92759  49.69528  52.86275   1   0   0
-   1270    397  13  -0.834  54.69177  57.80859  32.50623   0  -1  -1
-   1271    397  14   0.417  53.99890  57.66594  31.86139   0  -1  -1
-   1272    397  14   0.417  54.37599  57.37325  33.29806   0  -1  -1
-   1273    398  13  -0.834  43.56781  46.79065  37.17838   0   1   0
-   1274    398  14   0.417  43.18325  46.24795  36.49004   0   1   0
-   1275    398  14   0.417  44.03819  46.17194  37.73711   0   1   0
-   1276    399  13  -0.834  55.33436  45.90772  50.69068  -1   0   0
-   1277    399  14   0.417  55.55455  46.77982  51.01809  -1   0   0
-   1278    399  14   0.417  55.09425  46.04877  49.77488  -1   0   0
-   1279    400  13  -0.834  56.15383  51.87018  43.92178  -1   0   1
-   1280    400  14   0.417  55.25073  52.12373  44.11256  -1   0   1
-   1281    400  14   0.417  56.65027  52.68628  43.98319  -1   0   1
-   1282    401  13  -0.834  62.38946  50.01240  45.94802   0   1  -2
-   1283    401  14   0.417  62.43815  50.07607  44.99418   0   1  -2
-   1284    401  14   0.417  61.47369  50.19932  46.15457   0   1  -2
-   1285    402  13  -0.834  53.60920  58.35575  46.37412   0   0   1
-   1286    402  14   0.417  53.25556  59.03071  45.79481   0   0   1
-   1287    402  14   0.417  53.24753  57.53627  46.03666   0   0   1
-   1288    403  13  -0.834  43.13375  42.07203  50.04429   1   0   0
-   1289    403  14   0.417  43.76099  42.76922  49.85267   1   0   0
-   1290    403  14   0.417  42.35437  42.53016  50.35879   1   0   0
-   1291    404  13  -0.834  47.41498  59.41146  52.77687  -1  -1   0
-   1292    404  14   0.417  47.81303  59.83868  53.53534  -1  -1   0
-   1293    404  14   0.417  48.01011  59.60512  52.05261  -1  -1   0
-   1294    405  13  -0.834  63.75607  47.28104  38.80571   0   2  -1
-   1295    405  14   0.417  63.78573  48.20840  38.57042   0   2  -1
-   1296    405  14   0.417  37.08655  47.17376  39.44769   1   2  -1
-   1297    406  13  -0.834  46.67594  56.20863  44.42866   1   1   0
-   1298    406  14   0.417  45.82140  56.15280  44.00100   1   1   0
-   1299    406  14   0.417  46.48292  56.12468  45.36243   1   1   0
-   1300    407  13  -0.834  62.54251  68.21194  54.20445   0  -1   1
-   1301    407  14   0.417  63.31640  41.15490  53.73696   0   0   1
-   1302    407  14   0.417  62.78865  67.34176  54.51819   0  -1   1
-   1303    408  13  -0.834  60.27010  54.96049  39.87633   0   0   0
-   1304    408  14   0.417  59.62959  55.67175  39.88547   0   0   0
-   1305    408  14   0.417  61.04761  55.33233  40.29281   0   0   0
-   1306    409  13  -0.834  40.02595  44.30132  44.29580   0  -2   0
-   1307    409  14   0.417  39.70595  44.75009  45.07839   0  -2   0
-   1308    409  14   0.417  39.56836  44.72725  43.57092   0  -2   0
-   1309    410  13  -0.834  54.20011  41.08252  35.61017   0   1   0
-   1310    410  14   0.417  55.10396  68.23613  35.83794   0   0   0
-   1311    410  14   0.417  54.27044  41.57221  34.79072   0   1   0
-   1312    411  13  -0.834  60.64478  45.93023  50.84376   1   1  -1
-   1313    411  14   0.417  60.80088  46.54647  51.55941   1   1  -1
-   1314    411  14   0.417  61.20574  46.24077  50.13303   1   1  -1
-   1315    412  13  -0.834  44.55137  44.47403  38.16771   1   0  -1
-   1316    412  14   0.417  45.28189  43.86333  38.26597   1   0  -1
-   1317    412  14   0.417  43.77025  43.93754  38.30281   1   0  -1
-   1318    413  13  -0.834  58.08933  62.76987  30.45191   1  -1   0
-   1319    413  14   0.417  57.64138  63.31997  29.80927   1  -1   0
-   1320    413  14   0.417  57.43674  62.11708  30.70545   1  -1   0
-   1321    414  13  -0.834  55.65273  56.71117  38.74877   1   0   1
-   1322    414  14   0.417  56.53260  56.59636  39.10779   1   0   1
-   1323    414  14   0.417  55.14964  55.98047  39.10825   1   0   1
-   1324    415  13  -0.834  55.50009  51.16952  38.77962   0   0   0
-   1325    415  14   0.417  54.95350  51.23711  37.99672   0   0   0
-   1326    415  14   0.417  55.53220  50.23190  38.96963   0   0   0
-   1327    416  13  -0.834  47.64702  52.79911  31.71446   0  -1   0
-   1328    416  14   0.417  48.52504  53.09556  31.47481   0  -1   0
-   1329    416  14   0.417  47.06032  53.44853  31.32681   0  -1   0
-   1330    417  13  -0.834  49.26727  42.35880  39.18566   1   1  -2
-   1331    417  14   0.417  50.02784  42.93912  39.15429   1   1  -2
-   1332    417  14   0.417  49.46495  41.74196  39.89040   1   1  -2
-   1333    418  13  -0.834  47.22542  64.65021  35.82232   1  -1   0
-   1334    418  14   0.417  46.76114  65.20346  36.45050   1  -1   0
-   1335    418  14   0.417  47.98585  65.16966  35.56120   1  -1   0
-   1336    419  13  -0.834  58.53686  56.85468  40.78587   1   1   0
-   1337    419  14   0.417  58.45283  56.63469  41.71365   1   1   0
-   1338    419  14   0.417  58.36285  57.79507  40.74550   1   1   0
-   1339    420  13  -0.834  50.09436  46.17981  48.16619  -1  -1  -2
-   1340    420  14   0.417  50.67249  45.42897  48.30138  -1  -1  -2
-   1341    420  14   0.417  50.49629  46.88624  48.67183  -1  -1  -2
-   1342    421  13  -0.834  42.30297  57.95379  33.48633   0  -1   1
-   1343    421  14   0.417  41.56921  57.39445  33.23136   0  -1   1
-   1344    421  14   0.417  43.00718  57.34235  33.70193   0  -1   1
-   1345    422  13  -0.834  45.76518  43.79811  54.82490   0  -1   0
-   1346    422  14   0.417  46.45133  43.55343  54.20397   0  -1   0
-   1347    422  14   0.417  45.87205  43.18693  55.55379   0  -1   0
-   1348    423  13  -0.834  59.33326  61.34125  37.96927  -1  -1   1
-   1349    423  14   0.417  59.29007  62.29004  38.08827  -1  -1   1
-   1350    423  14   0.417  59.90006  61.03609  38.67769  -1  -1   1
-   1351    424  13  -0.834  40.95662  63.48104  42.72192   1  -1   0
-   1352    424  14   0.417  40.33618  63.69074  42.02383   1  -1   0
-   1353    424  14   0.417  41.73946  63.17568  42.26346   1  -1   0
-   1354    425  13  -0.834  38.13662  59.25720  46.08402   1  -1  -1
-   1355    425  14   0.417  38.31499  59.03616  46.99811   1  -1  -1
-   1356    425  14   0.417  38.55502  58.55783  45.58196   1  -1  -1
-   1357    426  13  -0.834  48.88681  66.85051  54.82298   1  -2   0
-   1358    426  14   0.417  49.16879  67.45078  54.13275   1  -2   0
-   1359    426  14   0.417  49.42353  66.06836  54.69484   1  -2   0
-   1360    427  13  -0.834  45.88049  57.05477  48.46508   0   0  -1
-   1361    427  14   0.417  45.73709  57.90911  48.05793   0   0  -1
-   1362    427  14   0.417  45.83791  57.22701  49.40569   0   0  -1
-   1363    428  13  -0.834  39.37333  50.31613  37.93447   0   1   0
-   1364    428  14   0.417  39.11456  50.97624  37.29140   0   1   0
-   1365    428  14   0.417  38.97424  50.60960  38.75352   0   1   0
-   1366    429  13  -0.834  37.89753  62.82745  47.39297   0  -1   0
-   1367    429  14   0.417  38.39122  62.78202  46.57414   0  -1   0
-   1368    429  14   0.417  37.01605  63.08963  47.12747   0  -1   0
-   1369    430  13  -0.834  43.16514  41.31420  47.01379   0   1   0
-   1370    430  14   0.417  42.71409  41.22965  47.85382   0   1   0
-   1371    430  14   0.417  44.05112  68.36565  47.18386   0   0   0
-   1372    431  13  -0.834  47.03179  42.44477  42.46475   1   0   0
-   1373    431  14   0.417  46.12350  42.65285  42.24573   1   0   0
-   1374    431  14   0.417  47.53228  43.19970  42.15516   1   0   0
-   1375    432  13  -0.834  55.35894  54.15040  46.85340   0  -1   0
-   1376    432  14   0.417  54.76544  53.43667  46.61975   0  -1   0
-   1377    432  14   0.417  56.17133  53.71318  47.10853   0  -1   0
-   1378    433  13  -0.834  47.00663  55.28313  38.22800  -1  -2   1
-   1379    433  14   0.417  46.53490  56.00706  38.63987  -1  -2   1
-   1380    433  14   0.417  47.07459  54.61953  38.91449  -1  -2   1
-   1381    434  13  -0.834  57.16336  58.62297  32.33349  -1   0   2
-   1382    434  14   0.417  57.63330  57.80350  32.48798  -1   0   2
-   1383    434  14   0.417  56.24209  58.36680  32.29014  -1   0   2
-   1384    435  13  -0.834  37.23245  47.62479  56.34765   0   1  -1
-   1385    435  14   0.417  37.24274  47.21497  55.48268   0   1  -1
-   1386    435  14   0.417  37.36000  46.89905  56.95860   0   1  -1
-   1387    436  13  -0.834  48.77030  41.06015  29.86683   2   1   0
-   1388    436  14   0.417  48.81141  67.97117  56.39997   2   0  -1
-   1389    436  14   0.417  49.05230  67.78232  30.51123   2   0   0
-   1390    437  13  -0.834  49.10149  56.15638  36.66346   0   0   1
-   1391    437  14   0.417  48.50786  55.61659  36.14146   0   0   1
-   1392    437  14   0.417  48.61812  56.33305  37.47053   0   0   1
-   1393    438  13  -0.834  58.15731  59.39698  29.96092   0  -1   1
-   1394    438  14   0.417  58.20240  59.10993  30.87296   0  -1   1
-   1395    438  14   0.417  57.30076  59.81721  29.88367   0  -1   1
-   1396    439  13  -0.834  59.37068  41.03089  37.87324   1   0   0
-   1397    439  14   0.417  59.56889  41.95335  37.71194   1   0   0
-   1398    439  14   0.417  60.22643  67.97433  37.90167   1  -1   0
-   1399    440  13  -0.834  38.32241  55.03397  50.58952   1   0   0
-   1400    440  14   0.417  38.22793  54.19584  50.13692   1   0   0
-   1401    440  14   0.417  39.21785  55.31153  50.39614   1   0   0
-   1402    441  13  -0.834  36.94673  59.01778  33.00159   1  -1   2
-   1403    441  14   0.417  36.95260  59.97305  32.94091   1  -1   2
-   1404    441  14   0.417  63.71798  58.82680  33.72245   0  -1   2
-   1405    442  13  -0.834  62.50746  54.84239  54.03343   0  -1   0
-   1406    442  14   0.417  61.69710  54.35984  54.19681   0  -1   0
-   1407    442  14   0.417  63.09119  54.20097  53.62833   0  -1   0
-   1408    443  13  -0.834  40.59690  62.80012  38.69405   1  -1   1
-   1409    443  14   0.417  41.53881  62.90970  38.82458   1  -1   1
-   1410    443  14   0.417  40.36980  62.03187  39.21794   1  -1   1
-   1411    444  13  -0.834  37.67477  67.71471  42.59127   0  -1  -1
-   1412    444  14   0.417  38.12213  68.13627  41.85751   0  -1  -1
-   1413    444  14   0.417  38.28279  67.03643  42.88534   0  -1  -1
-   1414    445  13  -0.834  42.73681  50.65782  33.30839   1   1   0
-   1415    445  14   0.417  42.84587  51.15085  34.12157   1   1   0
-   1416    445  14   0.417  42.32631  51.27747  32.70527   1   1   0
-   1417    446  13  -0.834  37.13349  57.05842  55.81927   0   0   0
-   1418    446  14   0.417  37.95375  57.53453  55.68979   0   0   0
-   1419    446  14   0.417  36.99014  56.59807  54.99236   0   0   0
-   1420    447  13  -0.834  61.08039  63.50929  36.52096  -1   0   0
-   1421    447  14   0.417  60.44389  63.87414  37.13579  -1   0   0
-   1422    447  14   0.417  61.70642  63.04107  37.07331  -1   0   0
-   1423    448  13  -0.834  57.12289  46.04019  38.75954   0   0   0
-   1424    448  14   0.417  56.81351  45.55997  39.52760   0   0   0
-   1425    448  14   0.417  57.99543  45.68504  38.58988   0   0   0
-   1426    449  13  -0.834  45.45003  49.45347  49.54397   0   0  -1
-   1427    449  14   0.417  45.96611  49.34591  48.74502   0   0  -1
-   1428    449  14   0.417  46.09930  49.60861  50.22999   0   0  -1
-   1429    450  13  -0.834  37.77009  64.51990  42.66941   1   0   0
-   1430    450  14   0.417  38.49339  64.80040  43.23011   1   0   0
-   1431    450  14   0.417  38.14071  64.50928  41.78694   1   0   0
-   1432    451  13  -0.834  45.78323  57.65378  39.37062   1   0   0
-   1433    451  14   0.417  46.03758  58.03295  40.21190   1   0   0
-   1434    451  14   0.417  44.96217  58.09258  39.14803   1   0   0
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-   1436    452  14   0.417  56.18373  60.11455  48.05365   0  -1   1
-   1437    452  14   0.417  56.65889  61.13663  47.04297   0  -1   1
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-   1439    453  14   0.417  53.10567  65.14225  35.91211  -1  -1   0
-   1440    453  14   0.417  52.93741  66.64611  35.86748  -1  -1   0
-   1441    454  13  -0.834  50.70912  51.42252  40.30021   0   0  -1
-   1442    454  14   0.417  50.97387  50.70177  39.72866   0   0  -1
-   1443    454  14   0.417  50.17774  51.98938  39.74116   0   0  -1
-   1444    455  13  -0.834  39.22290  45.94023  39.69239   2   1  -1
-   1445    455  14   0.417  39.63836  46.66722  39.22859   2   1  -1
-   1446    455  14   0.417  38.97218  45.32685  39.00164   2   1  -1
-   1447    456  13  -0.834  43.73041  61.86387  55.46954   2   0   0
-   1448    456  14   0.417  43.61274  62.32163  56.30192   2   0   0
-   1449    456  14   0.417  43.90401  62.55964  54.83549   2   0   0
-   1450    457  13  -0.834  61.51877  56.42039  33.84869   0   0   1
-   1451    457  14   0.417  62.17805  55.74211  33.70200   0   0   1
-   1452    457  14   0.417  62.00943  57.15723  34.21276   0   0   1
-   1453    458  13  -0.834  51.72050  63.63199  42.34406   1   0   1
-   1454    458  14   0.417  51.24482  64.43296  42.56407   1   0   1
-   1455    458  14   0.417  52.62118  63.92057  42.19669   1   0   1
-   1456    459  13  -0.834  54.73666  56.51839  51.73687   0   0  -1
-   1457    459  14   0.417  54.77503  56.56844  52.69200   0   0  -1
-   1458    459  14   0.417  54.91702  57.41111  51.44234   0   0  -1
-   1459    460  13  -0.834  50.97984  54.35591  33.27919   0   1   0
-   1460    460  14   0.417  50.47200  55.12727  33.02747   0   1   0
-   1461    460  14   0.417  50.36917  53.82187  33.78725   0   1   0
-   1462    461  13  -0.834  44.82656  54.45280  36.09973   1   0   2
-   1463    461  14   0.417  45.75766  54.23599  36.14740   1   0   2
-   1464    461  14   0.417  44.76968  55.11700  35.41283   1   0   2
-   1465    462  13  -0.834  58.05791  56.64716  55.29041   1   1   0
-   1466    462  14   0.417  58.98499  56.81997  55.45441   1   1   0
-   1467    462  14   0.417  57.82639  55.96338  55.91897   1   1   0
-   1468    463  13  -0.834  55.95112  61.02029  30.79757   1   0   1
-   1469    463  14   0.417  55.28483  61.63344  30.48711   1   0   1
-   1470    463  14   0.417  55.45357  60.27206  31.12748   1   0   1
-   1471    464  13  -0.834  54.80996  46.88659  45.41700  -1   0   0
-   1472    464  14   0.417  55.42348  46.16300  45.28950  -1   0   0
-   1473    464  14   0.417  54.08129  46.68997  44.82826  -1   0   0
-   1474    465  13  -0.834  60.19361  64.43268  31.92053   0  -1   2
-   1475    465  14   0.417  60.05792  63.85315  32.67017   0  -1   2
-   1476    465  14   0.417  60.47170  63.84993  31.21392   0  -1   2
-   1477    466  13  -0.834  45.55496  65.56032  30.88251   0  -1   1
-   1478    466  14   0.417  45.97644  64.70102  30.89691   0  -1   1
-   1479    466  14   0.417  45.82502  65.97384  31.70248   0  -1   1
-   1480    467  13  -0.834  52.92714  44.06759  29.88429   0   1   0
-   1481    467  14   0.417  52.39641  43.38446  30.29405   0   1   0
-   1482    467  14   0.417  53.79372  43.96686  30.27818   0   1   0
-   1483    468  13  -0.834  40.71534  55.31247  44.93070   1   0   0
-   1484    468  14   0.417  39.81994  55.07165  45.16841   1   0   0
-   1485    468  14   0.417  41.16802  54.47609  44.82218   1   0   0
-   1486    469  13  -0.834  64.04777  59.80626  42.91634   0  -1  -1
-   1487    469  14   0.417  37.09051  60.51146  43.41377   1  -1  -1
-   1488    469  14   0.417  37.01609  59.00291  43.31068   1  -1  -1
-   1489    470  13  -0.834  57.05030  49.72625  41.88829  -1   1   1
-   1490    470  14   0.417  56.75150  50.53290  42.30818  -1   1   1
-   1491    470  14   0.417  57.52176  50.02159  41.10935  -1   1   1
-   1492    471  13  -0.834  62.59447  67.67898  41.14714  -2  -2   1
-   1493    471  14   0.417  63.45155  67.57764  41.56112  -2  -2   1
-   1494    471  14   0.417  61.96974  67.40478  41.81854  -2  -2   1
-   1495    472  13  -0.834  62.98029  58.34420  35.34278   0   0   1
-   1496    472  14   0.417  62.45371  58.26151  36.13783   0   0   1
-   1497    472  14   0.417  63.83636  58.64077  35.65169   0   0   1
-   1498    473  13  -0.834  63.44584  56.74146  44.14484   0   1  -2
-   1499    473  14   0.417  64.13590  56.53036  44.77371   0   1  -2
-   1500    473  14   0.417  62.70665  57.02149  44.68470   0   1  -2
-   1501    474  13  -0.834  44.05905  56.56929  51.60681   1   0  -1
-   1502    474  14   0.417  43.57850  56.15764  52.32504   1   0  -1
-   1503    474  14   0.417  43.90344  55.99747  50.85512   1   0  -1
-   1504    475  13  -0.834  37.49588  59.31379  39.05252   0   0   0
-   1505    475  14   0.417  37.07904  58.45297  39.09112   0   0   0
-   1506    475  14   0.417  37.58867  59.49374  38.11696   0   0   0
-   1507    476  13  -0.834  54.75747  41.52122  56.48609  -1   1   0
-   1508    476  14   0.417  54.79987  42.39714  56.86981  -1   1   0
-   1509    476  14   0.417  54.80582  41.67034  55.54179  -1   1   0
-   1510    477  13  -0.834  42.91665  58.39379  47.91495   1   0   0
-   1511    477  14   0.417  43.70923  58.91951  47.80683   1   0   0
-   1512    477  14   0.417  42.28811  58.98861  48.32409   1   0   0
-   1513    478  13  -0.834  60.63731  64.78822  56.03697  -2   1  -1
-   1514    478  14   0.417  60.86485  63.91302  56.35082  -2   1  -1
-   1515    478  14   0.417  60.50973  65.30321  56.83369  -2   1  -1
-   1516    479  13  -0.834  52.85180  54.69512  43.09842   0   0   1
-   1517    479  14   0.417  52.31485  55.13373  42.43846   0   0   1
-   1518    479  14   0.417  53.08000  53.85428  42.70200   0   0   1
-   1519    480  13  -0.834  51.49497  54.97356  38.95012  -2   1  -1
-   1520    480  14   0.417  50.77717  54.34090  38.97811  -2   1  -1
-   1521    480  14   0.417  51.51597  55.35169  39.82923  -2   1  -1
-   1522    481  13  -0.834  40.46924  62.02458  56.36341   1   0  -1
-   1523    481  14   0.417  40.45814  61.65439  55.48076   1   0  -1
-   1524    481  14   0.417  40.81799  62.90856  56.24853   1   0  -1
-   1525    482  13  -0.834  52.26692  56.29032  45.24820   0   2   1
-   1526    482  14   0.417  51.65227  56.79794  44.71834   0   2   1
-   1527    482  14   0.417  52.43092  55.49973  44.73408   0   2   1
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-   1529    483  14   0.417  53.51664  45.03502  53.26448  -1   1   1
-   1530    483  14   0.417  54.08491  45.13343  51.86474  -1   1   1
-   1531    484  13  -0.834  42.90202  49.87822  40.32919   0   2   1
-   1532    484  14   0.417  42.40392  49.63281  41.10889   0   2   1
-   1533    484  14   0.417  42.31302  50.45172  39.83885   0   2   1
-   1534    485  13  -0.834  43.07357  64.57931  39.44006   2   1   1
-   1535    485  14   0.417  42.79300  64.80186  38.55237   2   1   1
-   1536    485  14   0.417  43.26869  65.42268  39.84860   2   1   1
-   1537    486  13  -0.834  38.86691  42.35197  55.12826   1   1  -1
-   1538    486  14   0.417  38.06621  42.87541  55.16185   1   1  -1
-   1539    486  14   0.417  39.52681  42.89488  55.55954   1   1  -1
-   1540    487  13  -0.834  59.15412  47.19863  55.46904   0  -1   0
-   1541    487  14   0.417  59.83963  46.99833  56.10636   0  -1   0
-   1542    487  14   0.417  58.74433  46.35364  55.28381   0  -1   0
-   1543    488  13  -0.834  52.12071  45.94110  44.23903   1   1   0
-   1544    488  14   0.417  51.89927  45.05144  44.51416   1   1   0
-   1545    488  14   0.417  52.26697  45.87115  43.29566   1   1   0
-   1546    489  13  -0.834  41.73140  52.23741  31.27732   0   0   1
-   1547    489  14   0.417  40.84403  52.55314  31.44796   0   0   1
-   1548    489  14   0.417  41.81503  52.26011  30.32405   0   0   1
-   1549    490  13  -0.834  38.46034  66.01701  52.27886   1   0  -1
-   1550    490  14   0.417  39.39276  66.02392  52.49517   1   0  -1
-   1551    490  14   0.417  38.11246  66.80769  52.69121   1   0  -1
-   1552    491  13  -0.834  42.13838  67.12262  54.88509   0   0  -3
-   1553    491  14   0.417  42.22460  67.38235  53.96784   0   0  -3
-   1554    491  14   0.417  42.96673  67.38388  55.28736   0   0  -3
-   1555    492  13  -0.834  37.89607  66.86351  46.16867  -1  -1  -1
-   1556    492  14   0.417  38.03129  66.98073  47.10899  -1  -1  -1
-   1557    492  14   0.417  38.75367  66.60168  45.83369  -1  -1  -1
-   1558    493  13  -0.834  40.37538  58.21424  30.88318   0  -1   0
-   1559    493  14   0.417  41.23010  58.63566  30.79307   0  -1   0
-   1560    493  14   0.417  40.45502  57.40101  30.38463   0  -1   0
-   1561    494  13  -0.834  54.56531  48.85249  32.17940   1  -2   2
-   1562    494  14   0.417  54.90082  48.98086  31.29216   1  -2   2
-   1563    494  14   0.417  54.03604  49.63141  32.35086   1  -2   2
-   1564    495  13  -0.834  63.56488  49.70113  37.88594   0  -1   1
-   1565    495  14   0.417  63.93261  49.40780  37.05228   0  -1   1
-   1566    495  14   0.417  63.98151  50.54765  38.04739   0  -1   1
-   1567    496  13  -0.834  39.26126  54.76920  54.71493   2  -1   2
-   1568    496  14   0.417  38.75402  55.21237  54.03483   2  -1   2
-   1569    496  14   0.417  38.67139  54.73109  55.46781   2  -1   2
-   1570    497  13  -0.834  42.78607  47.20625  49.30057   2  -1   0
-   1571    497  14   0.417  42.93670  46.34815  48.90404   2  -1   0
-   1572    497  14   0.417  43.53800  47.33917  49.87780   2  -1   0
-   1573    498  13  -0.834  59.99490  55.30114  50.55687   0   1  -1
-   1574    498  14   0.417  60.84158  55.66821  50.81111   0   1  -1
-   1575    498  14   0.417  59.38335  56.03363  50.63237   0   1  -1
-   1576    499  13  -0.834  57.95276  49.30660  54.37087   1  -1  -1
-   1577    499  14   0.417  57.34184  49.29544  55.10769   1  -1  -1
-   1578    499  14   0.417  58.55272  48.58151  54.54557   1  -1  -1
-   1579    500  13  -0.834  43.43041  64.04345  57.10111   1  -1  -1
-   1580    500  14   0.417  43.03742  64.07155  30.60210   1  -1   0
-   1581    500  14   0.417  44.26016  64.51104  29.82515   1  -1   0
-   1582    501  13  -0.834  40.71066  57.82778  50.85579   1  -1  -1
-   1583    501  14   0.417  41.04411  57.83612  51.75299   1  -1  -1
-   1584    501  14   0.417  40.96886  58.67633  50.49590   1  -1  -1
-   1585    502  13  -0.834  61.21331  60.53661  39.63578   1  -1   0
-   1586    502  14   0.417  61.87151  61.23113  39.61011   1  -1   0
-   1587    502  14   0.417  61.32085  60.13583  40.49837   1  -1   0
-   1588    503  13  -0.834  43.54081  65.33296  49.47114   1  -1  -1
-   1589    503  14   0.417  42.67637  65.41138  49.06762   1  -1  -1
-   1590    503  14   0.417  43.36562  64.99829  50.35065   1  -1  -1
-   1591    504  13  -0.834  50.27329  53.06087  30.87109  -1   0   1
-   1592    504  14   0.417  50.38769  53.42204  29.99204  -1   0   1
-   1593    504  14   0.417  50.86354  53.57620  31.42092  -1   0   1
-   1594    505  13  -0.834  40.29157  66.01889  32.67757   0  -1   0
-   1595    505  14   0.417  40.18198  66.27998  31.76320   0  -1   0
-   1596    505  14   0.417  39.39873  65.90460  33.00317   0  -1   0
-   1597    506  13  -0.834  48.15372  67.97019  44.25255   1  -1   1
-   1598    506  14   0.417  47.34263  67.52534  44.49854   1  -1   1
-   1599    506  14   0.417  47.87159  41.31478  43.68328   1   0   1
-   1600    507  13  -0.834  53.38019  63.98437  38.13827   0   0  -1
-   1601    507  14   0.417  54.19463  63.69976  37.72362   0   0  -1
-   1602    507  14   0.417  53.59582  64.82739  38.53711   0   0  -1
-   1603    508  13  -0.834  40.87597  58.12305  53.50808   0   0   0
-   1604    508  14   0.417  40.17916  58.26636  54.14852   0   0   0
-   1605    508  14   0.417  41.66044  58.48234  53.92256   0   0   0
-   1606    509  13  -0.834  38.19887  52.28056  36.30714   2   0  -1
-   1607    509  14   0.417  38.20463  53.19038  36.60452   2   0  -1
-   1608    509  14   0.417  38.09924  52.33929  35.35695   2   0  -1
-   1609    510  13  -0.834  49.63883  57.32410  43.72359   0  -1   0
-   1610    510  14   0.417  49.72446  58.17232  43.28833   0  -1   0
-   1611    510  14   0.417  48.76183  57.33851  44.10688   0  -1   0
-   1612    511  13  -0.834  42.58791  59.61362  29.86455   1   0   0
-   1613    511  14   0.417  43.07246  58.91969  56.78877   1   0  -1
-   1614    511  14   0.417  42.69535  60.38141  56.67447   1   0  -1
-   1615    512  13  -0.834  50.76111  60.95449  46.98165  -1   0  -1
-   1616    512  14   0.417  50.90477  61.15450  47.90663  -1   0  -1
-   1617    512  14   0.417  50.20825  61.66875  46.66473  -1   0  -1
-   1618    513  13  -0.834  43.18406  55.61939  48.08539   1   0   0
-   1619    513  14   0.417  43.11229  56.55752  47.90932   1   0   0
-   1620    513  14   0.417  44.01330  55.36231  47.68228   1   0   0
-   1621    514  13  -0.834  54.67377  64.76817  41.62522   1   0   1
-   1622    514  14   0.417  54.39407  65.19031  40.81294   1   0   1
-   1623    514  14   0.417  55.29742  65.38243  42.01250   1   0   1
-   1624    515  13  -0.834  53.87383  68.12810  51.72031   0  -1   0
-   1625    515  14   0.417  53.06918  41.24938  51.55887   0   0   0
-   1626    515  14   0.417  53.74278  67.72971  52.58074   0  -1   0
-   1627    516  13  -0.834  38.24785  41.26767  33.50598   2   0   0
-   1628    516  14   0.417  38.16490  67.75301  33.15337   2  -1   0
-   1629    516  14   0.417  37.95757  41.83753  32.79377   2   0   0
-   1630    517  13  -0.834  47.35008  61.96125  42.94580   2  -2   0
-   1631    517  14   0.417  47.46077  62.90828  43.03015   2  -2   0
-   1632    517  14   0.417  47.09087  61.83022  42.03373   2  -2   0
-   1633    518  13  -0.834  40.55210  54.00820  41.89137   1  -1   1
-   1634    518  14   0.417  39.80099  54.24986  41.34946   1  -1   1
-   1635    518  14   0.417  40.19429  53.40377  42.54166   1  -1   1
-   1636    519  13  -0.834  57.17705  64.40362  55.44286   1  -1  -1
-   1637    519  14   0.417  56.34510  64.78670  55.72097   1  -1  -1
-   1638    519  14   0.417  57.64987  65.12814  55.03330   1  -1  -1
-   1639    520  13  -0.834  41.86955  59.84132  42.65268   0  -1   1
-   1640    520  14   0.417  41.72011  59.11980  43.26367   0  -1   1
-   1641    520  14   0.417  42.24995  60.53605  43.19017   0  -1   1
-   1642    521  13  -0.834  61.62566  57.26645  46.18447   0  -1  -1
-   1643    521  14   0.417  60.68119  57.41642  46.22577   0  -1  -1
-   1644    521  14   0.417  61.98987  57.84356  46.85569   0  -1  -1
-   1645    522  13  -0.834  46.82701  65.68647  41.03579   0   0   0
-   1646    522  14   0.417  46.01385  65.85266  41.51264   0   0   0
-   1647    522  14   0.417  47.44009  65.38297  41.70531   0   0   0
-   1648    523  13  -0.834  54.12960  45.94549  32.81485   0   0   1
-   1649    523  14   0.417  53.25962  45.65636  32.53955   0   0   1
-   1650    523  14   0.417  54.18942  46.85072  32.50950   0   0   1
-   1651    524  13  -0.834  43.71268  59.97805  32.34985   1   1   0
-   1652    524  14   0.417  43.46300  59.27568  32.95033   1   1   0
-   1653    524  14   0.417  42.94131  60.10757  31.79808   1   1   0
-   1654    525  13  -0.834  50.10604  48.47250  49.62054   1   0  -2
-   1655    525  14   0.417  50.96037  48.77303  49.31064   1   0  -2
-   1656    525  14   0.417  50.19320  48.44287  50.57331   1   0  -2
-   1657    526  13  -0.834  54.68660  60.38920  43.62499   0   0   0
-   1658    526  14   0.417  54.62862  59.85089  42.83561   0   0   0
-   1659    526  14   0.417  53.78667  60.44045  43.94712   0   0   0
-   1660    527  13  -0.834  56.35115  44.75736  40.87552   0  -1  -1
-   1661    527  14   0.417  56.99705  44.99197  41.54186   0  -1  -1
-   1662    527  14   0.417  55.55387  44.56808  41.37024   0  -1  -1
-   1663    528  13  -0.834  48.77009  62.36934  40.44473   0  -1   0
-   1664    528  14   0.417  49.30266  62.60520  41.20432   0  -1   0
-   1665    528  14   0.417  49.04689  62.97756  39.75939   0  -1   0
-   1666    529  13  -0.834  45.88757  58.55209  41.94547   0   1   0
-   1667    529  14   0.417  46.76719  58.27665  42.20365   0   1   0
-   1668    529  14   0.417  45.35604  57.75963  42.02128   0   1   0
-   1669    530  13  -0.834  39.44116  52.22097  43.65725   1   0   2
-   1670    530  14   0.417  39.30570  52.06689  44.59221   1   0   2
-   1671    530  14   0.417  38.61744  52.60378  43.35530   1   0   2
-   1672    531  13  -0.834  43.95976  66.73852  41.23250   1   0   1
-   1673    531  14   0.417  44.64454  67.13772  40.69588   1   0   1
-   1674    531  14   0.417  43.40678  67.47232  41.50081   1   0   1
-   1675    532  13  -0.834  62.99634  65.50241  54.70446   0  -1  -1
-   1676    532  14   0.417  63.58398  64.98613  55.25617   0  -1  -1
-   1677    532  14   0.417  62.12519  65.14960  54.88585   0  -1  -1
-   1678    533  13  -0.834  62.92898  53.27582  44.77167   0   0   0
-   1679    533  14   0.417  62.08998  53.60880  45.09018   0   0   0
-   1680    533  14   0.417  62.85751  52.32504  44.85618   0   0   0
-   1681    534  13  -0.834  63.31201  43.08081  48.29805  -1   0  -1
-   1682    534  14   0.417  63.01276  42.23705  47.95930  -1   0  -1
-   1683    534  14   0.417  63.67142  43.53221  47.53431  -1   0  -1
-   1684    535  13  -0.834  47.11867  63.34781  55.06249   0   0  -1
-   1685    535  14   0.417  47.19267  64.30022  55.00160   0   0  -1
-   1686    535  14   0.417  46.22495  63.15783  54.77716   0   0  -1
-   1687    536  13  -0.834  60.37216  67.91341  52.27568  -1   0   0
-   1688    536  14   0.417  61.05051  68.14950  52.90839  -1   0   0
-   1689    536  14   0.417  60.81546  67.93922  51.42771  -1   0   0
-   1690    537  13  -0.834  60.04315  43.26291  35.25445  -1   1   1
-   1691    537  14   0.417  60.42501  44.05815  35.62593  -1   1   1
-   1692    537  14   0.417  60.79709  42.72574  35.01102  -1   1   1
-   1693    538  13  -0.834  53.03851  55.52589  47.75769   0   0  -1
-   1694    538  14   0.417  53.93635  55.46537  47.43136   0   0  -1
-   1695    538  14   0.417  52.51527  55.73342  46.98347   0   0  -1
-   1696    539  13  -0.834  37.91895  50.43697  56.37325   0   0   0
-   1697    539  14   0.417  37.51622  49.56884  56.35299   0   0   0
-   1698    539  14   0.417  38.37591  50.50915  55.53527   0   0   0
-   1699    540  13  -0.834  50.50006  63.56852  38.27177   1   1   0
-   1700    540  14   0.417  50.22462  63.18436  37.43944   1   1   0
-   1701    540  14   0.417  51.44083  63.71275  38.16986   1   1   0
-   1702    541  13  -0.834  49.44600  43.95446  42.01861   0   0   1
-   1703    541  14   0.417  49.59639  44.80378  41.60354   0   0   1
-   1704    541  14   0.417  49.73882  44.07372  42.92211   0   0   1
-   1705    542  13  -0.834  50.98365  47.23031  39.51901   1   0   1
-   1706    542  14   0.417  51.18743  48.09631  39.16579   1   0   1
-   1707    542  14   0.417  50.03928  47.13635  39.39410   1   0   1
-   1708    543  13  -0.834  45.54625  60.20130  44.30493   0   0   2
-   1709    543  14   0.417  46.27140  60.62480  43.84553   0   0   2
-   1710    543  14   0.417  45.09838  59.69256  43.62904   0   0   2
-   1711    544  13  -0.834  60.48207  53.69772  48.42686   0   0   1
-   1712    544  14   0.417  60.03677  54.31581  49.00644   0   0   1
-   1713    544  14   0.417  59.89364  52.94407  48.38216   0   0   1
-   1714    545  13  -0.834  63.04952  45.83903  48.97963  -1   1   1
-   1715    545  14   0.417  63.88202  45.63831  49.40729  -1   1   1
-   1716    545  14   0.417  62.76408  45.00498  48.60667  -1   1   1
-   1717    546  13  -0.834  40.62890  44.95273  52.60003   2  -1  -2
-   1718    546  14   0.417  41.29110  45.55853  52.26721   2  -1  -2
-   1719    546  14   0.417  40.33885  45.34348  53.42431   2  -1  -2
-   1720    547  13  -0.834  39.91743  46.12102  55.72693  -1   1  -1
-   1721    547  14   0.417  40.70381  45.68274  56.05216  -1   1  -1
-   1722    547  14   0.417  39.19323  45.65943  56.14967  -1   1  -1
-   1723    548  13  -0.834  42.06829  45.07566  41.79962   0   0  -1
-   1724    548  14   0.417  41.61985  45.91039  41.93531   0   0  -1
-   1725    548  14   0.417  41.86481  44.56390  42.58253   0   0  -1
-   1726    549  13  -0.834  44.17588  49.40877  37.86902   1   1   0
-   1727    549  14   0.417  43.85185  49.35470  38.76808   1   1   0
-   1728    549  14   0.417  43.95346  48.56183  37.48242   1   1   0
-   1729    550  13  -0.834  52.64793  63.92130  45.68237   0   1   0
-   1730    550  14   0.417  52.63502  62.96908  45.58561   0   1   0
-   1731    550  14   0.417  52.43571  64.07178  46.60356   0   1   0
-   1732    551  13  -0.834  51.57615  43.64864  38.83377   1   1   0
-   1733    551  14   0.417  51.74260  43.03820  38.11551   1   1   0
-   1734    551  14   0.417  52.20192  44.35945  38.69449   1   1   0
-   1735    552  13  -0.834  62.02099  63.12241  47.73587   0   1   0
-   1736    552  14   0.417  61.17806  62.75352  47.99973   0   1   0
-   1737    552  14   0.417  62.48263  62.39363  47.32116   0   1   0
-   1738    553  13  -0.834  38.41497  51.40373  50.93034   1   1   0
-   1739    553  14   0.417  37.60807  51.12879  50.49494   1   1   0
-   1740    553  14   0.417  38.99796  51.65996  50.21571   1   1   0
-   1741    554  13  -0.834  51.96339  44.25313  49.02477   0   0   0
-   1742    554  14   0.417  52.81680  44.60151  49.28274   0   0   0
-   1743    554  14   0.417  52.16570  43.57682  48.37831   0   0   0
-   1744    555  13  -0.834  43.58422  51.42052  49.88959   0   1  -1
-   1745    555  14   0.417  42.74054  51.00549  50.06897   0   1  -1
-   1746    555  14   0.417  44.20160  50.69175  49.82657   0   1  -1
-   1747    556  13  -0.834  52.39836  53.43568  49.29165   1   0  -1
-   1748    556  14   0.417  51.88756  52.90169  48.68323   1   0  -1
-   1749    556  14   0.417  52.64451  54.20889  48.78391   1   0  -1
-   1750    557  13  -0.834  57.76885  46.61656  49.32842   0   1   0
-   1751    557  14   0.417  57.83718  46.26991  48.43879   0   1   0
-   1752    557  14   0.417  58.65246  46.53329  49.68694   0   1   0
-   1753    558  13  -0.834  59.20868  56.75211  36.79427   0   1  -1
-   1754    558  14   0.417  59.74268  56.20033  36.22276   0   1  -1
-   1755    558  14   0.417  58.75094  56.13459  37.36470   0   1  -1
-   1756    559  13  -0.834  51.74055  42.45875  36.24184   0   1   1
-   1757    559  14   0.417  51.04879  41.79745  36.22260   0   1   1
-   1758    559  14   0.417  52.52794  41.99055  35.96429   0   1   1
-   1759    560  13  -0.834  56.37631  67.32150  33.05439  -1   0   1
-   1760    560  14   0.417  56.52797  66.39716  33.25152  -1   0   1
-   1761    560  14   0.417  56.88845  67.79399  33.71068  -1   0   1
-   1762    561  13  -0.834  54.61713  62.99597  56.69158   0   1  -1
-   1763    561  14   0.417  54.59393  63.94258  56.83172   0   1  -1
-   1764    561  14   0.417  54.12883  62.86158  55.87934   0   1  -1
-   1765    562  13  -0.834  59.12420  67.78462  34.49420   0  -1   1
-   1766    562  14   0.417  59.61921  67.94665  33.69111   0  -1   1
-   1767    562  14   0.417  59.22686  41.21594  35.00547   0   0   1
-   1768    563  13  -0.834  63.35827  53.14027  38.43168  -1   0   0
-   1769    563  14   0.417  62.48186  53.05933  38.05538  -1   0   0
-   1770    563  14   0.417  63.87715  53.55740  37.74392  -1   0   0
-   1771    564  13  -0.834  50.05518  64.80335  44.94078   1   0  -2
-   1772    564  14   0.417  50.16173  65.71408  44.66608   1   0  -2
-   1773    564  14   0.417  50.94818  64.48993  45.08424   1   0  -2
-   1774    565  13  -0.834  61.91076  61.67486  44.00650   0  -3   0
-   1775    565  14   0.417  61.40514  60.86646  44.09077   0  -3   0
-   1776    565  14   0.417  62.58390  61.60857  44.68380   0  -3   0
-   1777    566  13  -0.834  61.53884  41.33016  50.02212  -1   0  -1
-   1778    566  14   0.417  61.75835  68.35836  49.15591  -1  -1  -1
-   1779    566  14   0.417  62.19075  42.01255  50.18215  -1   0  -1
-   1780    567  13  -0.834  54.81641  49.94673  49.66324   0  -1  -1
-   1781    567  14   0.417  54.81533  50.72359  50.22249   0  -1  -1
-   1782    567  14   0.417  53.94410  49.93341  49.26932   0  -1  -1
-   1783    568  13  -0.834  60.68933  64.00249  53.56679  -1  -1  -1
-   1784    568  14   0.417  60.72666  63.10922  53.90872  -1  -1  -1
-   1785    568  14   0.417  60.37485  64.52808  54.30238  -1  -1  -1
-   1786    569  13  -0.834  55.51605  42.60469  53.96890   0  -1   0
-   1787    569  14   0.417  55.82084  42.66633  53.06360   0  -1   0
-   1788    569  14   0.417  54.99565  43.39708  54.10137   0  -1   0
-   1789    570  13  -0.834  43.79008  68.23755  52.31171   2  -1   1
-   1790    570  14   0.417  43.47705  41.06627  51.42954   2   0   1
-   1791    570  14   0.417  44.72624  68.07073  52.20206   2  -1   1
-   1792    571  13  -0.834  40.19615  44.94623  32.57234   0   0   1
-   1793    571  14   0.417  40.90940  45.49825  32.25173   0   0   1
-   1794    571  14   0.417  40.42796  44.75889  33.48196   0   0   1
-   1795    572  13  -0.834  51.93921  56.60019  36.60262  -1   0   1
-   1796    572  14   0.417  51.78399  56.35099  37.51368  -1   0   1
-   1797    572  14   0.417  51.06469  56.74242  36.24039  -1   0   1
-   1798    573  13  -0.834  61.66916  50.48338  53.29865  -1   0  -2
-   1799    573  14   0.417  61.63036  50.41309  54.25248  -1   0  -2
-   1800    573  14   0.417  60.77283  50.69388  53.03687  -1   0  -2
-   1801    574  13  -0.834  51.74160  54.87485  56.16871   0  -1   0
-   1802    574  14   0.417  50.91429  55.26706  56.44795   0  -1   0
-   1803    574  14   0.417  51.91124  55.25931  55.30869   0  -1   0
-   1804    575  13  -0.834  40.85698  68.18248  30.13155   1  -1   0
-   1805    575  14   0.417  41.30492  67.87357  56.71541   1  -1  -1
-   1806    575  14   0.417  41.55175  41.19073  30.66952   1   0   0
-   1807    576  13  -0.834  50.89809  58.89690  54.50288  -1   0   0
-   1808    576  14   0.417  50.06229  58.64352  54.89466  -1   0   0
-   1809    576  14   0.417  51.37024  59.33797  55.20914  -1   0   0
-   1810    577  13  -0.834  58.37524  67.95427  49.91095   0   1   0
-   1811    577  14   0.417  57.83519  41.29391  50.25604   0   2   0
-   1812    577  14   0.417  59.26942  68.19076  50.15744   0   1   0
-   1813    578  13  -0.834  51.40785  46.48357  30.68744   1   0   1
-   1814    578  14   0.417  52.21871  45.99275  30.55389   1   0   1
-   1815    578  14   0.417  50.76683  45.82189  30.94725   1   0   1
-   1816    579  13  -0.834  57.04032  43.52295  36.91237   0   0   0
-   1817    579  14   0.417  56.97310  44.35969  36.45239   0   0   0
-   1818    579  14   0.417  57.91622  43.53095  37.29833   0   0   0
-   1819    580  13  -0.834  48.05479  47.92450  33.11226   0   0   1
-   1820    580  14   0.417  47.68291  48.79527  32.97186   0   0   1
-   1821    580  14   0.417  48.92592  48.09081  33.47242   0   0   1
-   1822    581  13  -0.834  52.31083  59.89064  56.95945   1  -2  -1
-   1823    581  14   0.417  51.77727  60.32576  30.25310   1  -2   0
-   1824    581  14   0.417  52.84806  60.59010  56.58744   1  -2  -1
-   1825    582  13  -0.834  49.28190  53.14534  38.62511   0   0   1
-   1826    582  14   0.417  48.56647  53.70668  38.92395   0   0   1
-   1827    582  14   0.417  48.86634  52.52585  38.02526   0   0   1
-   1828    583  13  -0.834  48.15214  51.90611  34.43290   2   0   0
-   1829    583  14   0.417  48.57405  51.97443  33.57642   2   0   0
-   1830    583  14   0.417  47.22654  51.76503  34.23389   2   0   0
-   1831    584  13  -0.834  61.27546  54.09168  30.34511   0   1   1
-   1832    584  14   0.417  61.26898  53.84689  31.27046   0   1   1
-   1833    584  14   0.417  62.02427  53.62196  29.97785   0   1   1
-   1834    585  13  -0.834  47.15916  50.47662  53.78471   0  -1   0
-   1835    585  14   0.417  47.32648  50.93912  54.60588   0  -1   0
-   1836    585  14   0.417  46.29671  50.78520  53.50690   0  -1   0
-   1837    586  13  -0.834  58.58091  63.09753  49.23949   0  -1   1
-   1838    586  14   0.417  59.43607  63.50227  49.38484   0  -1   1
-   1839    586  14   0.417  58.76326  62.34843  48.67219   0  -1   1
-   1840    587  13  -0.834  55.82082  49.65937  30.11648   0   1   1
-   1841    587  14   0.417  56.52757  49.92139  30.70647   0   1   1
-   1842    587  14   0.417  55.68213  50.42183  56.92602   0   1   0
-   1843    588  13  -0.834  63.79581  52.53565  53.17702   0  -2   1
-   1844    588  14   0.417  36.89869  52.41207  52.35479   1  -2   1
-   1845    588  14   0.417  63.12882  51.84908  53.17487   0  -2   1
-   1846    589  13  -0.834  58.30874  56.36537  43.52715   0   0   3
-   1847    589  14   0.417  58.58025  56.80205  44.33452   0   0   3
-   1848    589  14   0.417  57.40732  56.09029  43.69457   0   0   3
-   1849    590  13  -0.834  38.42652  61.06904  33.48425   0  -2  -1
-   1850    590  14   0.417  39.08604  61.75763  33.56856   0  -2  -1
-   1851    590  14   0.417  38.90648  60.25628  33.64334   0  -2  -1
-   1852    591  13  -0.834  46.61439  51.58566  41.81121   1  -1   0
-   1853    591  14   0.417  46.97646  51.37067  42.67082   1  -1   0
-   1854    591  14   0.417  46.41089  50.73724  41.41750   1  -1   0
-   1855    592  13  -0.834  60.01555  43.31814  42.71405   1   0   1
-   1856    592  14   0.417  60.52150  42.79903  43.33920   1   0   1
-   1857    592  14   0.417  59.90024  42.74003  41.95989   1   0   1
-   1858    593  13  -0.834  44.88246  59.34852  51.75271   1   0  -1
-   1859    593  14   0.417  45.75263  59.37400  52.15069   1   0  -1
-   1860    593  14   0.417  44.67274  58.41644  51.69374   1   0  -1
-   1861    594  13  -0.834  58.22051  53.10280  51.15729   0  -1   0
-   1862    594  14   0.417  58.53381  52.60654  51.91346   0  -1   0
-   1863    594  14   0.417  58.92607  53.72100  50.96688   0  -1   0
-   1864    595  13  -0.834  52.85332  67.67658  42.66705   0  -1   0
-   1865    595  14   0.417  53.29462  67.40699  41.86157   0  -1   0
-   1866    595  14   0.417  53.28090  67.16860  43.35652   0  -1   0
-   1867    596  13  -0.834  60.42773  53.38162  37.56585   0   0   1
-   1868    596  14   0.417  60.55482  53.97513  38.30601   0   0   1
-   1869    596  14   0.417  59.53313  53.05721  37.66924   0   0   1
-   1870    597  13  -0.834  56.52028  65.87791  50.38146   0   0   1
-   1871    597  14   0.417  56.94337  66.73645  50.39389   0   0   1
-   1872    597  14   0.417  57.02985  65.35034  50.99649   0   0   1
-   1873    598  13  -0.834  54.80064  62.49993  33.68680   1   0   1
-   1874    598  14   0.417  55.58425  61.96146  33.79744   1   0   1
-   1875    598  14   0.417  55.10591  63.27334  33.21259   1   0   1
-   1876    599  13  -0.834  44.11783  61.90196  34.52932   1   1  -1
-   1877    599  14   0.417  44.98641  61.86349  34.92975   1   1  -1
-   1878    599  14   0.417  44.21923  61.44892  33.69223   1   1  -1
-   1879    600  13  -0.834  47.64060  51.80694  44.33090  -1  -1   0
-   1880    600  14   0.417  48.33775  51.24158  44.66345  -1  -1   0
-   1881    600  14   0.417  47.96940  52.69619  44.46262  -1  -1   0
-   1882    601  13  -0.834  56.93644  64.17109  32.73010   0  -2   0
-   1883    601  14   0.417  57.35484  63.79547  31.95543   0  -2   0
-   1884    601  14   0.417  57.46604  63.85913  33.46389   0  -2   0
-   1885    602  13  -0.834  40.19928  60.95715  53.68963   1   0  -1
-   1886    602  14   0.417  41.08822  60.76154  53.39341   1   0  -1
-   1887    602  14   0.417  39.80336  61.43545  52.96114   1   0  -1
-   1888    603  13  -0.834  56.02366  41.52320  41.07986   0   1   0
-   1889    603  14   0.417  55.42766  41.48842  40.33165   0   1   0
-   1890    603  14   0.417  55.93467  42.41489  41.41631   0   1   0
-   1891    604  13  -0.834  52.35261  67.43639  29.83633  -1   0   0
-   1892    604  14   0.417  53.08703  67.77971  56.69878  -1   0  -1
-   1893    604  14   0.417  51.97673  68.20568  30.26426  -1   0   0
-   1894    605  13  -0.834  51.14102  49.90060  37.90539   1   0   1
-   1895    605  14   0.417  51.41236  49.08269  37.48865   1   0   1
-   1896    605  14   0.417  50.32915  50.13989  37.45830   1   0   1
-   1897    606  13  -0.834  48.40753  57.18555  40.43062   0   0   0
-   1898    606  14   0.417  47.74030  57.19949  39.74445   0   0   0
-   1899    606  14   0.417  48.68357  58.09814  40.51553   0   0   0
-   1900    607  13  -0.834  38.43185  54.52830  40.23522   1  -2   1
-   1901    607  14   0.417  37.76601  54.24704  40.86274   1  -2   1
-   1902    607  14   0.417  37.95756  54.62565  39.40951   1  -2   1
-   1903    608  13  -0.834  52.97765  52.38562  41.57118   0   0   0
-   1904    608  14   0.417  52.16773  52.00413  41.23247   0   0   0
-   1905    608  14   0.417  53.62059  51.67937  41.50742   0   0   0
-   1906    609  13  -0.834  52.82978  61.35779  35.40768   0   1  -2
-   1907    609  14   0.417  53.63682  61.71145  35.03372   0   1  -2
-   1908    609  14   0.417  53.10766  60.57217  35.87865   0   1  -2
-   1909    610  13  -0.834  55.37636  43.79165  30.66790   0   0   0
-   1910    610  14   0.417  55.82860  43.25432  31.31827   0   0   0
-   1911    610  14   0.417  55.97415  44.52040  30.50110   0   0   0
-   1912    611  13  -0.834  37.90570  54.55715  45.50029   1  -2  -1
-   1913    611  14   0.417  37.12871  54.09851  45.18066   1  -2  -1
-   1914    611  14   0.417  38.24821  53.99402  46.19441   1  -2  -1
-   1915    612  13  -0.834  60.01324  50.96528  45.16358   1   1   0
-   1916    612  14   0.417  59.85669  51.13906  44.23539   1   1   0
-   1917    612  14   0.417  59.48415  50.19096  45.35532   1   1   0
-   1918    613  13  -0.834  38.84394  52.32942  30.93040   2   1   0
-   1919    613  14   0.417  38.51878  51.61086  30.38802   2   1   0
-   1920    613  14   0.417  38.41000  53.10831  30.58218   2   1   0
-   1921    614  13  -0.834  38.99542  61.66171  44.80992   1   0   2
-   1922    614  14   0.417  38.78488  60.74588  44.99207   1   0   2
-   1923    614  14   0.417  39.68427  61.62223  44.14648   1   0   2
-   1924    615  13  -0.834  57.70791  41.72720  55.47643   0   1  -2
-   1925    615  14   0.417  57.25844  41.36846  56.24163   0   1  -2
-   1926    615  14   0.417  57.00496  41.93588  54.86116   0   1  -2
-   1927    616  13  -0.834  58.08999  54.20225  35.53764   0  -1   0
-   1928    616  14   0.417  58.28608  53.46338  36.11372   0  -1   0
-   1929    616  14   0.417  57.15628  54.11553  35.34551   0  -1   0
-   1930    617  13  -0.834  53.05217  52.71850  54.07873   0   0  -1
-   1931    617  14   0.417  52.72353  53.45661  54.59199   0   0  -1
-   1932    617  14   0.417  52.69237  51.94509  54.51306   0   0  -1
-   1933    618  13  -0.834  49.92059  65.13477  35.13462   0   1   1
-   1934    618  14   0.417  50.86780  65.25694  35.19866   0   1   1
-   1935    618  14   0.417  49.79534  64.18846  35.20565   0   1   1
-   1936    619  13  -0.834  41.32410  62.50943  46.98364   1  -1   0
-   1937    619  14   0.417  40.63048  62.20572  46.39807   1  -1   0
-   1938    619  14   0.417  41.96090  61.79482  46.99226   1  -1   0
-   1939    620  13  -0.834  53.94559  67.39201  49.11860   0   0   0
-   1940    620  14   0.417  54.46912  66.60137  48.98810   0   0   0
-   1941    620  14   0.417  54.03461  67.58755  50.05138   0   0   0
-   1942    621  13  -0.834  62.73724  52.28919  56.37358  -2   0   0
-   1943    621  14   0.417  61.94239  51.76764  56.26203  -2   0   0
-   1944    621  14   0.417  63.44036  51.64333  56.44233  -2   0   0
-   1945    622  13  -0.834  40.38118  67.16060  39.18721   2   1   1
-   1946    622  14   0.417  41.33280  67.21360  39.09858   2   1   1
-   1947    622  14   0.417  40.05780  67.12713  38.28691   2   1   1
-   1948    623  13  -0.834  62.86517  42.00727  34.57539  -1   0  -1
-   1949    623  14   0.417  63.37239  42.81882  34.59420  -1   0  -1
-   1950    623  14   0.417  63.40838  41.39624  34.07760  -1   0  -1
-   1951    624  13  -0.834  45.52270  49.32960  34.34348   1  -1   1
-   1952    624  14   0.417  45.92383  49.19413  33.48500   1  -1   1
-   1953    624  14   0.417  45.24004  50.24407  34.33468   1  -1   1
-   1954    625  13  -0.834  61.03811  44.77668  56.49913   1   1   0
-   1955    625  14   0.417  60.72892  43.87199  56.45248   1   1   0
-   1956    625  14   0.417  60.93423  45.11202  55.60864   1   1   0
-   1957    626  13  -0.834  37.82896  51.65548  39.75440   0   1   1
-   1958    626  14   0.417  37.05574  52.05171  39.35268   0   1   1
-   1959    626  14   0.417  38.46628  52.36806  39.80236   0   1   1
-   1960    627  13  -0.834  57.87448  65.36125  35.56679  -1  -1   0
-   1961    627  14   0.417  58.45940  64.84211  35.01489  -1  -1   0
-   1962    627  14   0.417  58.01580  66.26448  35.28319  -1  -1   0
-   1963    628  13  -0.834  41.02352  64.37669  36.41484   0   0   1
-   1964    628  14   0.417  40.85775  63.95254  37.25679   0   0   1
-   1965    628  14   0.417  41.32667  63.66948  35.84545   0   0   1
-   1966    629  13  -0.834  48.62923  67.86173  41.06030   1   0   1
-   1967    629  14   0.417  48.15680  41.13844  41.58283   1   1   1
-   1968    629  14   0.417  47.94185  67.35115  40.63246   1   0   1
-   1969    630  13  -0.834  57.99331  55.69311  47.88478   1   2   0
-   1970    630  14   0.417  57.70999  55.65425  48.79826   1   2   0
-   1971    630  14   0.417  57.37284  55.13407  47.41709   1   2   0
-   1972    631  13  -0.834  48.67013  62.47689  45.75332  -1  -1   0
-   1973    631  14   0.417  49.00300  63.35392  45.56291  -1  -1   0
-   1974    631  14   0.417  48.17776  62.23177  44.96992  -1  -1   0
-   1975    632  13  -0.834  63.70160  54.96100  33.30497  -1   0   0
-   1976    632  14   0.417  64.21034  55.41699  32.63452  -1   0   0
-   1977    632  14   0.417  36.84822  54.18301  33.51151   0   0   0
-   1978    633  13  -0.834  61.71933  50.02843  40.52579   1   0  -1
-   1979    633  14   0.417  61.89605  49.89083  39.59516   1   0  -1
-   1980    633  14   0.417  61.20325  50.83404  40.55551   1   0  -1
-   1981    634  13  -0.834  49.51254  64.46386  53.41539   0  -1  -1
-   1982    634  14   0.417  48.93704  63.81647  53.00803   0  -1  -1
-   1983    634  14   0.417  49.96102  63.98252  54.11066   0  -1  -1
-   1984    635  13  -0.834  49.54405  44.64373  31.53722   1   2   1
-   1985    635  14   0.417  49.17415  44.45447  32.39954   1   2   1
-   1986    635  14   0.417  48.78808  44.87386  30.99705   1   2   1
-   1987    636  13  -0.834  55.54392  65.92737  37.61921   0  -1  -1
-   1988    636  14   0.417  56.11408  65.75233  38.36791   0  -1  -1
-   1989    636  14   0.417  56.12096  66.32174  36.96519   0  -1  -1
-   1990    637  13  -0.834  55.12269  51.83986  35.86341   1   0   1
-   1991    637  14   0.417  55.56426  51.26412  35.23910   1   0   1
-   1992    637  14   0.417  54.23658  51.93728  35.51477   1   0   1
-   1993    638  13  -0.834  55.63681  62.23759  37.50835   1  -1   0
-   1994    638  14   0.417  55.30920  61.35525  37.33403   1  -1   0
-   1995    638  14   0.417  56.23965  62.41667  36.78672   1  -1   0
-   1996    639  13  -0.834  39.91450  42.04260  35.59226   0   0   0
-   1997    639  14   0.417  39.72903  41.27571  36.13422   0   0   0
-   1998    639  14   0.417  39.23583  42.02933  34.91737   0   0   0
-   1999    640  13  -0.834  48.26433  59.84813  40.16126   0   1   0
-   2000    640  14   0.417  48.74870  60.67004  40.23938   0   1   0
-   2001    640  14   0.417  47.50743  60.06639  39.61748   0   1   0
-   2002    641  13  -0.834  57.35097  49.28414  48.37687   1   1   1
-   2003    641  14   0.417  57.35715  48.51028  48.94022   1   1   1
-   2004    641  14   0.417  56.55074  49.75049  48.61854   1   1   1
- 
-Velocities
- 
-      1   -0.000671   -0.002823    0.003832
-      2   -0.001597    0.002405   -0.003777
-      3    0.005494    0.003807   -0.002300
-      4   -0.000077    0.004524   -0.000287
-      5    0.003116   -0.007135   -0.034325
-      6   -0.006676    0.004889   -0.001939
-      7    0.003499   -0.004774    0.000159
-      8   -0.003460    0.000694    0.000994
-      9   -0.000065   -0.001353   -0.002848
-     10   -0.001260   -0.002649    0.000699
-     11   -0.002820   -0.002457   -0.005671
-     12    0.005156   -0.005914    0.000984
-     13   -0.002342   -0.001592    0.004306
-     14    0.004397   -0.000231    0.003308
-     15   -0.003258   -0.000006    0.001838
-     16   -0.001637   -0.004429    0.003154
-     17    0.007073   -0.000472   -0.003331
-     18   -0.003380   -0.001390    0.005013
-     19   -0.011019   -0.005332   -0.010451
-     20   -0.005433    0.000844    0.004938
-     21    0.002988    0.000244   -0.009941
-     22   -0.003695    0.006546   -0.007678
-     23    0.009473    0.023276    0.019457
-     24   -0.010016   -0.024193    0.018017
-     25    0.004015    0.008726   -0.000397
-     26   -0.001741   -0.001861    0.007862
-     27   -0.009771   -0.011577   -0.005703
-     28    0.003573    0.006265   -0.005932
-     29    0.004789    0.001987   -0.004620
-     30    0.008858   -0.001064   -0.001455
-     31   -0.001403    0.000613    0.002330
-     32   -0.005808   -0.001620    0.000816
-     33   -0.004160    0.001188   -0.019638
-     34   -0.006899    0.006285    0.013256
-     35    0.000717   -0.000432   -0.006883
-     36    0.002110    0.002628   -0.004683
-     37    0.000765   -0.007298    0.000289
-     38   -0.000128   -0.002893    0.004065
-     39   -0.000411   -0.021741    0.010968
-     40    0.002858    0.000302    0.000042
-     41    0.014233   -0.004599   -0.004060
-     42   -0.001473   -0.003572   -0.006228
-     43    0.009129   -0.002755    0.001456
-     44    0.003931    0.000151    0.003472
-     45    0.001621    0.005391   -0.006087
-     46   -0.004269   -0.001973    0.002735
-     47   -0.006898   -0.001187   -0.003394
-     48   -0.008556   -0.000163   -0.001387
-     49   -0.000633   -0.001754    0.011460
-     50    0.004854   -0.002902   -0.005057
-     51    0.000678    0.003272    0.006218
-     52    0.006502    0.006365   -0.000215
-     53    0.005708    0.012368    0.002955
-     54    0.008627   -0.007839    0.003177
-     55    0.004394    0.000132    0.002346
-     56   -0.004641    0.009426   -0.005548
-     57   -0.004801   -0.024766    0.002851
-     58   -0.002703    0.001589    0.007521
-     59    0.023718   -0.006559    0.003743
-     60   -0.010013   -0.042894   -0.029745
-     61    0.016140   -0.000721   -0.001747
-     62   -0.004871    0.002439    0.001990
-     63    0.009632    0.007144    0.001203
-     64   -0.001150    0.001648   -0.003018
-     65    0.006658   -0.002268    0.006874
-     66   -0.002617    0.003321    0.002230
-     67   -0.000803    0.002802    0.003258
-     68   -0.000984   -0.001579   -0.001813
-     69    0.001316    0.000607    0.003431
-     70   -0.010901    0.000580   -0.004134
-     71    0.005370   -0.003909    0.013130
-     72   -0.012282    0.007114   -0.015100
-     73    0.004641   -0.007554    0.004302
-     74    0.017455    0.013344    0.004896
-     75    0.006200    0.026885    0.020665
-     76   -0.010372    0.000470   -0.005601
-     77   -0.003368   -0.004484    0.010962
-     78    0.012416   -0.004728    0.000719
-     79   -0.005789    0.005198   -0.007541
-     80    0.005480   -0.004049    0.003455
-     81   -0.004935    0.005839   -0.006405
-     82    0.001157   -0.011200    0.018491
-     83   -0.029013   -0.016935    0.021131
-     84   -0.020335    0.020972    0.006071
-     85    0.003304    0.007374   -0.005056
-     86    0.029227    0.010776   -0.013183
-     87    0.001651    0.006570   -0.002085
-     88    0.001533   -0.009172    0.007562
-     89    0.018153   -0.022223    0.015786
-     90   -0.010012   -0.004911    0.002561
-     91    0.000435    0.003941   -0.005468
-     92    0.003301    0.001183   -0.006999
-     93    0.006788    0.011331   -0.004427
-     94    0.001392    0.005663   -0.002907
-     95   -0.001849   -0.002229   -0.003422
-     96   -0.000820    0.005872    0.004561
-     97   -0.003264    0.002461   -0.009257
-     98    0.000160    0.016954   -0.015355
-     99   -0.006597    0.011858    0.000426
-    100    0.001816   -0.005854   -0.001317
-    101   -0.001936   -0.006103    0.018111
-    102    0.024621   -0.022735   -0.000704
-    103   -0.001102    0.008384   -0.003086
-    104    0.012559    0.004375   -0.000361
-    105    0.008377    0.014814   -0.037755
-    106   -0.002851   -0.000200   -0.000722
-    107    0.010701    0.006888   -0.007831
-    108   -0.008490    0.011514    0.009399
-    109   -0.001181    0.001853    0.002176
-    110   -0.018912   -0.023868    0.006706
-    111   -0.000415   -0.001525    0.005751
-    112   -0.001172    0.001329   -0.001270
-    113   -0.006700   -0.006243   -0.006459
-    114    0.000018    0.001429    0.001376
-    115    0.001269    0.002521    0.005249
-    116   -0.002179    0.015666    0.006861
-    117   -0.007158    0.000981    0.007353
-    118    0.001047    0.000840   -0.004404
-    119    0.000974   -0.012527    0.005053
-    120    0.026729    0.008884   -0.003350
-    121    0.001181   -0.004040   -0.002037
-    122    0.006556   -0.007438    0.002656
-    123    0.005056   -0.015002   -0.003727
-    124   -0.002704   -0.003683   -0.001021
-    125    0.025048    0.007258    0.008873
-    126    0.019645   -0.020824   -0.002539
-    127    0.000061    0.001072    0.002612
-    128    0.005132    0.013203    0.018763
-    129    0.033473    0.004804    0.018651
-    130   -0.003459   -0.000309   -0.001348
-    131   -0.008088    0.023660    0.011047
-    132    0.010962    0.031994    0.008711
-    133    0.000181   -0.002894   -0.001677
-    134    0.024049   -0.000711   -0.009405
-    135    0.018702    0.003422   -0.019522
-    136   -0.000836   -0.003270   -0.005700
-    137    0.012246    0.016524    0.001525
-    138    0.006270   -0.011288    0.002224
-    139   -0.005169    0.005097   -0.000688
-    140   -0.006982    0.003044   -0.001383
-    141    0.012227    0.012767    0.004047
-    142   -0.001169    0.006070   -0.007989
-    143    0.005451    0.002569   -0.009841
-    144    0.001825   -0.002822   -0.005341
-    145    0.000911    0.004242   -0.002026
-    146    0.012072   -0.001187   -0.010498
-    147    0.007366    0.005541    0.012099
-    148    0.009820    0.000588    0.001087
-    149    0.013758    0.005140    0.015262
-    150    0.015580    0.003311    0.013079
-    151    0.002031    0.000411    0.003403
-    152   -0.001996    0.003750    0.007387
-    153    0.000790    0.000281   -0.000919
-    154   -0.004168    0.001886   -0.004993
-    155   -0.011049    0.015294    0.001052
-    156   -0.012308    0.010348   -0.003128
-    157   -0.001609   -0.004040   -0.002294
-    158   -0.005715   -0.015529   -0.005700
-    159    0.014489    0.026653    0.004024
-    160    0.004070    0.000866    0.003373
-    161    0.004691    0.005062    0.002569
-    162    0.007082   -0.019961   -0.026174
-    163    0.005501    0.000902   -0.001325
-    164    0.007503    0.001448   -0.001472
-    165    0.013628    0.003649   -0.005952
-    166   -0.000639    0.003162   -0.007271
-    167    0.007342   -0.011001   -0.016849
-    168   -0.018400   -0.004772    0.020839
-    169    0.000214   -0.000386    0.002706
-    170   -0.005862    0.010449   -0.003793
-    171   -0.013612    0.011870   -0.006417
-    172   -0.005485    0.006465    0.005343
-    173    0.001788    0.008428    0.005641
-    174   -0.018354    0.029579    0.010717
-    175    0.002627   -0.000754    0.000071
-    176   -0.018080    0.018546    0.001794
-    177    0.006754   -0.000962   -0.007786
-    178    0.002343    0.002166    0.004945
-    179   -0.001724    0.003155    0.010761
-    180    0.010728    0.003441    0.001544
-    181   -0.000849   -0.002856    0.001461
-    182    0.009366   -0.003672   -0.001935
-    183    0.016615   -0.001746    0.005238
-    184   -0.002730   -0.000316   -0.004583
-    185   -0.014755   -0.011310    0.003338
-    186    0.005862    0.008235   -0.003200
-    187   -0.003189   -0.006285    0.009536
-    188   -0.005114   -0.007060    0.006450
-    189   -0.000516   -0.008757    0.009854
-    190   -0.000859    0.005266    0.001864
-    191    0.003108   -0.007021    0.009190
-    192   -0.015949   -0.002050    0.007021
-    193   -0.007008    0.002608   -0.004583
-    194   -0.020431   -0.004004    0.008047
-    195   -0.000364    0.001236   -0.011425
-    196    0.002420    0.006931    0.002031
-    197    0.007178    0.006129    0.009924
-    198   -0.005981    0.016623   -0.013067
-    199    0.003142   -0.001394   -0.001846
-    200    0.011374   -0.002895   -0.000674
-    201    0.032698   -0.002552    0.007288
-    202   -0.005709    0.000071    0.005037
-    203   -0.013193   -0.012592   -0.008102
-    204   -0.008194    0.014723    0.003840
-    205   -0.003270   -0.006146    0.004301
-    206    0.004399   -0.010132   -0.001197
-    207   -0.030308    0.012803    0.003540
-    208    0.002110    0.002374    0.006075
-    209   -0.000845   -0.004182   -0.002795
-    210    0.002582   -0.004671    0.002224
-    211   -0.003768    0.002130    0.001339
-    212    0.022509    0.017397    0.002782
-    213    0.020609    0.006682   -0.014082
-    214    0.003956    0.004282   -0.005023
-    215    0.007499    0.004128    0.002237
-    216    0.034882   -0.005096    0.008948
-    217   -0.002552   -0.000287   -0.001907
-    218    0.025445    0.005560   -0.016526
-    219    0.002741    0.000814   -0.004654
-    220    0.002162   -0.001203    0.000936
-    221    0.004071    0.004725    0.001938
-    222    0.002393   -0.013063   -0.003950
-    223   -0.001609   -0.003218   -0.004310
-    224   -0.012550    0.009033   -0.007868
-    225    0.014344    0.000886   -0.013005
-    226    0.005863    0.010335   -0.003424
-    227    0.011104   -0.005602   -0.012415
-    228    0.001222    0.002408    0.001546
-    229   -0.002038    0.001858    0.002991
-    230   -0.017517   -0.020932    0.016099
-    231    0.005257    0.011588   -0.018236
-    232   -0.002660   -0.006193    0.003186
-    233   -0.021995    0.012375    0.004372
-    234   -0.013906    0.028004   -0.004997
-    235    0.002339   -0.001255   -0.003548
-    236    0.001689    0.005243   -0.006337
-    237    0.000498   -0.007782   -0.015260
-    238    0.001142    0.002234    0.003408
-    239    0.007521    0.004622   -0.003272
-    240   -0.001154    0.006952    0.006739
-    241   -0.000938   -0.004609    0.002499
-    242    0.004903    0.001117    0.013021
-    243    0.008126   -0.013873   -0.001075
-    244   -0.004097    0.002491   -0.002459
-    245    0.002093   -0.002989    0.010881
-    246    0.008552    0.010436    0.008330
-    247   -0.000211    0.002295    0.001935
-    248    0.004346    0.003486    0.008405
-    249   -0.006182    0.002873   -0.007955
-    250    0.002466    0.001439   -0.002302
-    251   -0.003246    0.007233    0.009469
-    252   -0.002606    0.002646    0.002563
-    253    0.000833   -0.001794   -0.003483
-    254   -0.001066   -0.001277   -0.012569
-    255   -0.003354   -0.002604   -0.016130
-    256    0.007379    0.006324   -0.003535
-    257    0.025411    0.006788   -0.010928
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-   1688   -0.000014   -0.005707    0.005722
-   1689    0.006445   -0.004607    0.004541
-   1690   -0.008451   -0.005406   -0.003097
-   1691   -0.025859   -0.004092    0.011942
-   1692    0.003198    0.017013   -0.015979
-   1693    0.001237    0.005482    0.001012
-   1694   -0.003233    0.012773   -0.012817
-   1695   -0.013658   -0.008102    0.007350
-   1696    0.004867    0.002547   -0.001769
-   1697    0.019074   -0.004173    0.005165
-   1698    0.008487    0.001064    0.000080
-   1699    0.002766   -0.001251   -0.001561
-   1700   -0.019200    0.027169   -0.007481
-   1701    0.006036   -0.028485   -0.009388
-   1702   -0.005460    0.002563    0.001784
-   1703   -0.017462    0.006398    0.005231
-   1704   -0.014453    0.005484    0.004388
-   1705    0.002956   -0.001348    0.006512
-   1706    0.009654    0.004653    0.025184
-   1707    0.006226   -0.001478   -0.018062
-   1708    0.003757   -0.000921   -0.000401
-   1709    0.004307   -0.009700   -0.007768
-   1710    0.003780   -0.012914    0.008582
-   1711    0.004846   -0.002032   -0.000808
-   1712   -0.000823   -0.002500   -0.004619
-   1713    0.014769   -0.010350    0.008970
-   1714   -0.001580   -0.000837    0.000021
-   1715   -0.002003   -0.002972   -0.000158
-   1716   -0.004469   -0.000404    0.001257
-   1717   -0.001782    0.001231   -0.003624
-   1718   -0.009550    0.008477   -0.006010
-   1719   -0.003240   -0.001801   -0.002707
-   1720   -0.003131   -0.002749   -0.002782
-   1721   -0.003319   -0.008008   -0.009572
-   1722   -0.003280   -0.008289   -0.009069
-   1723   -0.006776    0.001807    0.000809
-   1724    0.000630    0.005359    0.003033
-   1725    0.016012    0.013546    0.014364
-   1726   -0.005383    0.003683   -0.001052
-   1727   -0.000343   -0.021814   -0.000655
-   1728    0.015975    0.004809   -0.015863
-   1729   -0.002843    0.002136    0.000031
-   1730    0.008511    0.002265   -0.002748
-   1731   -0.026285   -0.002274   -0.004757
-   1732    0.005294   -0.003565    0.004694
-   1733   -0.002668    0.001103   -0.001112
-   1734   -0.009429    0.006969   -0.008965
-   1735   -0.001634    0.000110    0.001819
-   1736   -0.004942    0.001203   -0.007254
-   1737   -0.002655    0.002573   -0.003610
-   1738   -0.004831    0.005860    0.001407
-   1739   -0.014232    0.009476    0.016389
-   1740   -0.017895    0.005674   -0.009379
-   1741    0.003013   -0.002508   -0.001228
-   1742    0.000746    0.006449   -0.005992
-   1743    0.006650   -0.002762    0.000152
-   1744    0.002550   -0.008457    0.001324
-   1745   -0.001868   -0.010233   -0.023525
-   1746    0.003968   -0.007880    0.008439
-   1747   -0.000591    0.004322   -0.003592
-   1748   -0.014424    0.009132    0.003708
-   1749    0.012052   -0.004950   -0.011581
-   1750    0.001849    0.003842   -0.009164
-   1751    0.009453   -0.005684   -0.004817
-   1752    0.001564    0.018776   -0.004831
-   1753    0.000794    0.000968   -0.001710
-   1754   -0.003816   -0.004723   -0.000498
-   1755   -0.011972    0.005633   -0.006975
-   1756   -0.004635    0.005064   -0.004764
-   1757   -0.010722    0.012077   -0.027297
-   1758   -0.003376    0.000707    0.006078
-   1759    0.001092    0.005159   -0.000557
-   1760    0.014326    0.002844   -0.021424
-   1761    0.019579   -0.002405   -0.009532
-   1762   -0.000565    0.006632    0.002294
-   1763   -0.025047    0.006219    0.001583
-   1764   -0.004637   -0.007484    0.007079
-   1765    0.002563   -0.001616   -0.003316
-   1766   -0.001239    0.014897   -0.002355
-   1767   -0.001256   -0.009226    0.009450
-   1768    0.001056    0.005329   -0.003831
-   1769   -0.012555    0.037676    0.021233
-   1770   -0.005969   -0.003116   -0.014248
-   1771    0.000691    0.001302    0.002405
-   1772   -0.015733    0.001224   -0.004288
-   1773    0.006783    0.015986   -0.003342
-   1774    0.002355    0.002897   -0.002965
-   1775   -0.000435    0.005789    0.007980
-   1776    0.014211    0.000855   -0.014841
-   1777   -0.004596   -0.002169    0.000774
-   1778    0.002630   -0.027237    0.012553
-   1779   -0.000727   -0.003394   -0.009924
-   1780    0.001821   -0.001310    0.000540
-   1781    0.005476   -0.002057    0.001588
-   1782    0.008060    0.013457   -0.013767
-   1783    0.003078   -0.007047    0.009501
-   1784   -0.004392   -0.004982    0.015684
-   1785   -0.021173   -0.003917   -0.003013
-   1786    0.001492   -0.007162   -0.003460
-   1787    0.020179    0.025050    0.005018
-   1788   -0.018378   -0.021938    0.007656
-   1789   -0.000363    0.004076   -0.003991
-   1790    0.012179    0.023942   -0.003853
-   1791    0.002207    0.011773    0.006443
-   1792    0.001993    0.000538    0.002365
-   1793    0.008602   -0.013779   -0.007218
-   1794    0.007374    0.001122    0.001108
-   1795    0.003207   -0.011319   -0.004081
-   1796    0.010332   -0.007827   -0.001929
-   1797    0.001869    0.022609    0.012256
-   1798    0.001101    0.003835    0.002357
-   1799   -0.003624    0.011759    0.002745
-   1800    0.001557   -0.002337   -0.004179
-   1801    0.003327   -0.001910   -0.005250
-   1802    0.011996    0.003017    0.013309
-   1803   -0.013682   -0.002775   -0.008939
-   1804   -0.002064   -0.000934    0.000427
-   1805   -0.012146    0.024406   -0.015171
-   1806    0.005030   -0.019570    0.004311
-   1807    0.003003    0.004365    0.002257
-   1808    0.000823    0.000086   -0.005161
-   1809   -0.003001    0.001206    0.008241
-   1810    0.005602   -0.001423    0.002945
-   1811    0.000330    0.001483   -0.011075
-   1812    0.003652    0.009252   -0.000166
-   1813    0.004531   -0.000860   -0.000170
-   1814    0.018728    0.013621    0.031510
-   1815    0.011579   -0.009257   -0.004100
-   1816    0.002862    0.000330   -0.002342
-   1817   -0.003456   -0.001426   -0.004566
-   1818   -0.006589    0.018593    0.018322
-   1819   -0.001663    0.002113    0.003120
-   1820    0.002523    0.005185    0.010725
-   1821   -0.006456   -0.005159    0.018366
-   1822   -0.000677   -0.000638    0.005530
-   1823    0.006499    0.011396    0.003392
-   1824    0.000945   -0.008826   -0.007441
-   1825   -0.002582    0.001006    0.000170
-   1826   -0.000739    0.010378   -0.012944
-   1827   -0.004082   -0.009693    0.012271
-   1828   -0.002259   -0.002179    0.001812
-   1829    0.004365    0.028602    0.007523
-   1830   -0.001047    0.006781   -0.010318
-   1831    0.003053    0.002227    0.004523
-   1832   -0.004297   -0.007295    0.001900
-   1833    0.002925    0.002066    0.004473
-   1834    0.003171    0.000025    0.002189
-   1835    0.001188    0.002838    0.001014
-   1836    0.006142    0.003073   -0.003689
-   1837    0.009818    0.005253    0.006222
-   1838    0.013907   -0.003607    0.006764
-   1839   -0.000327    0.015573   -0.010930
-   1840   -0.003110   -0.005538    0.000400
-   1841    0.006244   -0.021206   -0.003853
-   1842   -0.010299    0.008474    0.021147
-   1843   -0.001053   -0.000598    0.004581
-   1844   -0.013621    0.002557   -0.003175
-   1845   -0.002495    0.000789    0.011106
-   1846   -0.000137   -0.004006   -0.000014
-   1847   -0.017819   -0.013981    0.011316
-   1848   -0.005844   -0.000863   -0.025248
-   1849   -0.002799    0.002996   -0.002499
-   1850   -0.012455    0.012490   -0.004469
-   1851    0.010514    0.009490   -0.009495
-   1852   -0.000560   -0.004144   -0.000656
-   1853   -0.007255    0.002559    0.003817
-   1854    0.004602   -0.007276    0.003469
-   1855    0.000128    0.001144   -0.008402
-   1856    0.008157    0.001721   -0.014464
-   1857   -0.004034    0.002739   -0.008982
-   1858    0.002856    0.004731   -0.003812
-   1859    0.008481   -0.004184   -0.015612
-   1860   -0.004966    0.006658   -0.006541
-   1861    0.005415   -0.007185    0.002622
-   1862   -0.000791    0.004294    0.012806
-   1863    0.006266   -0.008943    0.000048
-   1864   -0.004891   -0.000259    0.002435
-   1865    0.000775   -0.012600    0.009738
-   1866   -0.000239    0.020688    0.014963
-   1867    0.007752    0.006605    0.003522
-   1868    0.005559    0.005449    0.004823
-   1869    0.001382    0.020031   -0.009484
-   1870    0.000269   -0.000837   -0.001948
-   1871   -0.015324    0.006379    0.032972
-   1872   -0.010895   -0.006739    0.002233
-   1873    0.002406   -0.005817   -0.007929
-   1874    0.011974    0.013774    0.020789
-   1875   -0.005616   -0.012309   -0.023698
-   1876   -0.002712   -0.000118    0.000894
-   1877   -0.000559   -0.018665   -0.005699
-   1878   -0.022904   -0.016730    0.007620
-   1879   -0.006235   -0.000119   -0.005440
-   1880   -0.008616    0.001720    0.002602
-   1881   -0.019263    0.001295    0.018377
-   1882   -0.002493    0.002824   -0.002915
-   1883    0.007384    0.000692    0.003462
-   1884   -0.019228   -0.005451    0.005676
-   1885    0.002956    0.004628   -0.002177
-   1886    0.005617    0.021792   -0.005623
-   1887   -0.010771   -0.007154   -0.002600
-   1888   -0.006932   -0.006388    0.001795
-   1889   -0.026638    0.002211    0.017012
-   1890   -0.006429   -0.013703    0.021233
-   1891    0.004179    0.001508   -0.002942
-   1892   -0.015358    0.009799   -0.025507
-   1893   -0.009827    0.001263   -0.015038
-   1894    0.002515    0.004808   -0.006083
-   1895   -0.001395   -0.005178    0.010798
-   1896    0.005498    0.001296   -0.013456
-   1897   -0.006679    0.000004    0.000833
-   1898   -0.006339    0.003210    0.000555
-   1899   -0.007815   -0.000155    0.006317
-   1900   -0.003334   -0.000730   -0.000139
-   1901   -0.003197   -0.021225   -0.009098
-   1902    0.003310   -0.008203   -0.004863
-   1903   -0.007379    0.001152   -0.003847
-   1904   -0.008175    0.003836   -0.004939
-   1905   -0.007216    0.002039   -0.012076
-   1906   -0.002751   -0.006050   -0.001404
-   1907   -0.005827    0.008129    0.005351
-   1908    0.010377    0.010628    0.018761
-   1909   -0.002571   -0.007065    0.006215
-   1910   -0.004848   -0.014622    0.001577
-   1911   -0.004351   -0.002361    0.020679
-   1912    0.006139    0.001291    0.002464
-   1913    0.004939    0.003608    0.002097
-   1914    0.004274    0.000152    0.002451
-   1915    0.002989    0.000832   -0.000352
-   1916   -0.014159   -0.000914    0.002187
-   1917    0.012237   -0.003167    0.009134
-   1918   -0.004575   -0.001662    0.000082
-   1919   -0.007883   -0.002056    0.002571
-   1920   -0.003336   -0.001305   -0.000658
-   1921    0.004366    0.000439    0.001158
-   1922   -0.000155    0.003368    0.010592
-   1923   -0.014972   -0.009424   -0.018312
-   1924   -0.000613   -0.002374    0.000797
-   1925    0.007460   -0.016336   -0.000977
-   1926   -0.006787    0.004573    0.010255
-   1927   -0.002452   -0.000122    0.000124
-   1928   -0.015584   -0.009431   -0.007285
-   1929   -0.000101    0.008080   -0.015191
-   1930    0.002197    0.002310   -0.001612
-   1931    0.016237   -0.005090    0.018070
-   1932    0.001709   -0.003220   -0.011865
-   1933   -0.001150    0.000898    0.004173
-   1934    0.000323   -0.000312   -0.014495
-   1935    0.000516   -0.000491   -0.011422
-   1936   -0.005815   -0.002965    0.000187
-   1937    0.008195    0.018425   -0.027236
-   1938   -0.010921   -0.007575   -0.002217
-   1939   -0.004740    0.002745    0.006330
-   1940    0.002035    0.006523    0.010880
-   1941   -0.012191    0.004818    0.006605
-   1942   -0.003197   -0.004418   -0.003375
-   1943    0.003590   -0.017196    0.008070
-   1944    0.004548    0.006106    0.016045
-   1945    0.005444    0.002200    0.004561
-   1946    0.004448    0.009092   -0.001577
-   1947   -0.000522    0.006033    0.006559
-   1948    0.005450    0.001267    0.002269
-   1949    0.027952   -0.012604    0.001935
-   1950   -0.004826   -0.018174    0.014813
-   1951    0.005498   -0.000626    0.001156
-   1952    0.001428   -0.010472    0.000805
-   1953   -0.010198   -0.005573   -0.014564
-   1954    0.001605   -0.006572    0.005587
-   1955   -0.002403   -0.004981    0.000460
-   1956    0.010287   -0.003414    0.005774
-   1957   -0.005679    0.003540   -0.003175
-   1958   -0.005054    0.005203   -0.002733
-   1959   -0.006462    0.003843    0.002657
-   1960   -0.006606   -0.002499   -0.001538
-   1961    0.027567   -0.002565    0.034908
-   1962    0.001905   -0.003739   -0.001134
-   1963   -0.000871    0.002779    0.006534
-   1964   -0.013473   -0.002631    0.001200
-   1965   -0.008136    0.003625    0.001725
-   1966    0.002375   -0.002767   -0.000214
-   1967    0.015603    0.001192    0.006785
-   1968   -0.008229    0.002751    0.010337
-   1969   -0.002111   -0.006139    0.006236
-   1970    0.025783   -0.003684    0.015052
-   1971   -0.008026   -0.018580    0.028847
-   1972   -0.001966   -0.005103    0.002533
-   1973    0.025504   -0.012928    0.014439
-   1974    0.015919    0.008653   -0.013047
-   1975   -0.002145   -0.003853   -0.002353
-   1976    0.020573    0.023626    0.033600
-   1977    0.002418   -0.000127    0.000258
-   1978   -0.000168   -0.002747    0.002505
-   1979    0.011847    0.007945    0.003222
-   1980    0.002222   -0.001343    0.005437
-   1981   -0.004734    0.003071   -0.000955
-   1982    0.003752   -0.001882   -0.005052
-   1983   -0.008195    0.007844    0.004577
-   1984    0.007575    0.002209   -0.000466
-   1985   -0.005510    0.009650   -0.004399
-   1986    0.018263    0.019292   -0.008157
-   1987   -0.005098   -0.001581   -0.000328
-   1988   -0.004522   -0.021884   -0.005509
-   1989   -0.001598   -0.001668    0.002704
-   1990   -0.000494    0.002205    0.012458
-   1991    0.003153    0.001522    0.015672
-   1992   -0.000092   -0.002603    0.010098
-   1993    0.001919   -0.007389    0.001539
-   1994   -0.002690   -0.003376   -0.009963
-   1995   -0.005006    0.002932   -0.001670
-   1996   -0.003089   -0.005736    0.003689
-   1997    0.010713   -0.027613   -0.023000
-   1998   -0.006878    0.009457    0.006998
-   1999   -0.001817    0.000266   -0.004238
-   2000   -0.010974    0.005190    0.000117
-   2001   -0.008937   -0.003277    0.004337
-   2002   -0.000987   -0.001334   -0.004265
-   2003   -0.022280   -0.011677   -0.018343
-   2004   -0.010076   -0.005729   -0.026032
- 
-Bonds
- 
-     1   3      1      7
-     2   2      1      3
-     3   1      1      2
-     4   4      2      5
-     5   4      2      6
-     6   4      2      4
-     7   6      7     19
-     8   5      7      8
-     9   1      8      9
-    10   7      8     11
-    11   8      8     20
-    12   3      9     28
-    13   2      9     10
-    14  10     11     21
-    15   9     11     12
-    16  10     11     22
-    17  11     12     14
-    18  11     12     13
-    19  12     13     23
-    20  11     13     15
-    21  12     14     24
-    22  11     14     16
-    23  11     15     17
-    24  12     15     25
-    25  11     16     17
-    26  12     16     26
-    27  13     17     18
-    28  14     18     27
-    29   5     28     29
-    30   6     28     32
-    31   1     29     30
-    32   8     29     33
-    33   8     29     34
-    34   3     30     35
-    35   2     30     31
-    36   5     35     36
-    37   6     35     39
-    38   1     36     37
-    39   8     36     40
-    40   8     36     41
-    41   2     37     38
-    42   3     37     42
-    43   6     42     53
-    44   5     42     43
-    45   1     43     44
-    46   7     43     46
-    47   8     43     54
-    48   3     44     62
-    49   2     44     45
-    50  10     46     56
-    51  10     46     55
-    52   9     46     47
-    53  11     47     48
-    54  11     47     49
-    55  11     48     50
-    56  12     48     57
-    57  11     49     51
-    58  12     49     58
-    59  11     50     52
-    60  12     50     59
-    61  11     51     52
-    62  12     51     60
-    63  12     52     61
-    64   6     62     70
-    65   5     62     63
-    66   7     63     66
-    67   1     63     64
-    68   8     63     71
-    69   2     64     65
-    70   3     64     79
-    71  15     66     67
-    72  10     66     73
-    73  10     66     72
-    74  10     67     75
-    75  10     67     74
-    76  16     67     68
-    77  17     68     69
-    78   4     69     76
-    79   4     69     78
-    80   4     69     77
-    81   5     79     80
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-   790  18   1141   1142
-   791  18   1141   1143
-   792  18   1144   1146
-   793  18   1144   1145
-   794  18   1147   1149
-   795  18   1147   1148
-   796  18   1150   1152
-   797  18   1150   1151
-   798  18   1153   1155
-   799  18   1153   1154
-   800  18   1156   1158
-   801  18   1156   1157
-   802  18   1159   1160
-   803  18   1159   1161
-   804  18   1162   1164
-   805  18   1162   1163
-   806  18   1165   1166
-   807  18   1165   1167
-   808  18   1168   1170
-   809  18   1168   1169
-   810  18   1171   1172
-   811  18   1171   1173
-   812  18   1174   1175
-   813  18   1174   1176
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-   824  18   1192   1194
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-   826  18   1195   1196
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-   828  18   1198   1199
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-   834  18   1207   1209
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-   862  18   1249   1250
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-   865  18   1252   1253
-   866  18   1255   1256
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-   869  18   1258   1260
-   870  18   1261   1263
-   871  18   1261   1262
-   872  18   1264   1265
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-   874  18   1267   1268
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-   894  18   1297   1299
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-   898  18   1303   1304
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-   900  18   1306   1308
-   901  18   1306   1307
-   902  18   1309   1311
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-   904  18   1312   1314
-   905  18   1312   1313
-   906  18   1315   1317
-   907  18   1315   1316
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-   910  18   1321   1323
-   911  18   1321   1322
-   912  18   1324   1325
-   913  18   1324   1326
-   914  18   1327   1329
-   915  18   1327   1328
-   916  18   1330   1332
-   917  18   1330   1331
-   918  18   1333   1334
-   919  18   1333   1335
-   920  18   1336   1337
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-   923  18   1339   1341
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-   927  18   1345   1346
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-   929  18   1348   1349
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-   937  18   1360   1361
-   938  18   1363   1365
-   939  18   1363   1364
-   940  18   1366   1368
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-   942  18   1369   1370
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-   944  18   1372   1373
-   945  18   1372   1374
-   946  18   1375   1377
-   947  18   1375   1376
-   948  18   1378   1379
-   949  18   1378   1380
-   950  18   1381   1382
-   951  18   1381   1383
-   952  18   1384   1385
-   953  18   1384   1386
-   954  18   1387   1388
-   955  18   1387   1389
-   956  18   1390   1392
-   957  18   1390   1391
-   958  18   1393   1395
-   959  18   1393   1394
-   960  18   1396   1397
-   961  18   1396   1398
-   962  18   1399   1401
-   963  18   1399   1400
-   964  18   1402   1403
-   965  18   1402   1404
-   966  18   1405   1406
-   967  18   1405   1407
-   968  18   1408   1409
-   969  18   1408   1410
-   970  18   1411   1412
-   971  18   1411   1413
-   972  18   1414   1416
-   973  18   1414   1415
-   974  18   1417   1419
-   975  18   1417   1418
-   976  18   1420   1422
-   977  18   1420   1421
-   978  18   1423   1425
-   979  18   1423   1424
-   980  18   1426   1428
-   981  18   1426   1427
-   982  18   1429   1430
-   983  18   1429   1431
-   984  18   1432   1434
-   985  18   1432   1433
-   986  18   1435   1436
-   987  18   1435   1437
-   988  18   1438   1439
-   989  18   1438   1440
-   990  18   1441   1442
-   991  18   1441   1443
-   992  18   1444   1445
-   993  18   1444   1446
-   994  18   1447   1448
-   995  18   1447   1449
-   996  18   1450   1451
-   997  18   1450   1452
-   998  18   1453   1455
-   999  18   1453   1454
-  1000  18   1456   1457
-  1001  18   1456   1458
-  1002  18   1459   1461
-  1003  18   1459   1460
-  1004  18   1462   1463
-  1005  18   1462   1464
-  1006  18   1465   1466
-  1007  18   1465   1467
-  1008  18   1468   1470
-  1009  18   1468   1469
-  1010  18   1471   1472
-  1011  18   1471   1473
-  1012  18   1474   1476
-  1013  18   1474   1475
-  1014  18   1477   1478
-  1015  18   1477   1479
-  1016  18   1480   1482
-  1017  18   1480   1481
-  1018  18   1483   1485
-  1019  18   1483   1484
-  1020  18   1486   1488
-  1021  18   1486   1487
-  1022  18   1489   1491
-  1023  18   1489   1490
-  1024  18   1492   1493
-  1025  18   1492   1494
-  1026  18   1495   1496
-  1027  18   1495   1497
-  1028  18   1498   1499
-  1029  18   1498   1500
-  1030  18   1501   1502
-  1031  18   1501   1503
-  1032  18   1504   1505
-  1033  18   1504   1506
-  1034  18   1507   1509
-  1035  18   1507   1508
-  1036  18   1510   1512
-  1037  18   1510   1511
-  1038  18   1513   1515
-  1039  18   1513   1514
-  1040  18   1516   1518
-  1041  18   1516   1517
-  1042  18   1519   1520
-  1043  18   1519   1521
-  1044  18   1522   1524
-  1045  18   1522   1523
-  1046  18   1525   1526
-  1047  18   1525   1527
-  1048  18   1528   1529
-  1049  18   1528   1530
-  1050  18   1531   1533
-  1051  18   1531   1532
-  1052  18   1534   1536
-  1053  18   1534   1535
-  1054  18   1537   1539
-  1055  18   1537   1538
-  1056  18   1540   1541
-  1057  18   1540   1542
-  1058  18   1543   1545
-  1059  18   1543   1544
-  1060  18   1546   1547
-  1061  18   1546   1548
-  1062  18   1549   1551
-  1063  18   1549   1550
-  1064  18   1552   1553
-  1065  18   1552   1554
-  1066  18   1555   1557
-  1067  18   1555   1556
-  1068  18   1558   1559
-  1069  18   1558   1560
-  1070  18   1561   1562
-  1071  18   1561   1563
-  1072  18   1564   1565
-  1073  18   1564   1566
-  1074  18   1567   1569
-  1075  18   1567   1568
-  1076  18   1570   1571
-  1077  18   1570   1572
-  1078  18   1573   1575
-  1079  18   1573   1574
-  1080  18   1576   1578
-  1081  18   1576   1577
-  1082  18   1579   1581
-  1083  18   1579   1580
-  1084  18   1582   1584
-  1085  18   1582   1583
-  1086  18   1585   1586
-  1087  18   1585   1587
-  1088  18   1588   1590
-  1089  18   1588   1589
-  1090  18   1591   1592
-  1091  18   1591   1593
-  1092  18   1594   1596
-  1093  18   1594   1595
-  1094  18   1597   1598
-  1095  18   1597   1599
-  1096  18   1600   1602
-  1097  18   1600   1601
-  1098  18   1603   1605
-  1099  18   1603   1604
-  1100  18   1606   1608
-  1101  18   1606   1607
-  1102  18   1609   1610
-  1103  18   1609   1611
-  1104  18   1612   1614
-  1105  18   1612   1613
-  1106  18   1615   1617
-  1107  18   1615   1616
-  1108  18   1618   1620
-  1109  18   1618   1619
-  1110  18   1621   1623
-  1111  18   1621   1622
-  1112  18   1624   1625
-  1113  18   1624   1626
-  1114  18   1627   1629
-  1115  18   1627   1628
-  1116  18   1630   1631
-  1117  18   1630   1632
-  1118  18   1633   1635
-  1119  18   1633   1634
-  1120  18   1636   1637
-  1121  18   1636   1638
-  1122  18   1639   1641
-  1123  18   1639   1640
-  1124  18   1642   1643
-  1125  18   1642   1644
-  1126  18   1645   1646
-  1127  18   1645   1647
-  1128  18   1648   1650
-  1129  18   1648   1649
-  1130  18   1651   1653
-  1131  18   1651   1652
-  1132  18   1654   1656
-  1133  18   1654   1655
-  1134  18   1657   1658
-  1135  18   1657   1659
-  1136  18   1660   1661
-  1137  18   1660   1662
-  1138  18   1663   1664
-  1139  18   1663   1665
-  1140  18   1666   1668
-  1141  18   1666   1667
-  1142  18   1669   1670
-  1143  18   1669   1671
-  1144  18   1672   1674
-  1145  18   1672   1673
-  1146  18   1675   1676
-  1147  18   1675   1677
-  1148  18   1678   1680
-  1149  18   1678   1679
-  1150  18   1681   1683
-  1151  18   1681   1682
-  1152  18   1684   1685
-  1153  18   1684   1686
-  1154  18   1687   1688
-  1155  18   1687   1689
-  1156  18   1690   1691
-  1157  18   1690   1692
-  1158  18   1693   1695
-  1159  18   1693   1694
-  1160  18   1696   1697
-  1161  18   1696   1698
-  1162  18   1699   1701
-  1163  18   1699   1700
-  1164  18   1702   1703
-  1165  18   1702   1704
-  1166  18   1705   1707
-  1167  18   1705   1706
-  1168  18   1708   1709
-  1169  18   1708   1710
-  1170  18   1711   1712
-  1171  18   1711   1713
-  1172  18   1714   1716
-  1173  18   1714   1715
-  1174  18   1717   1718
-  1175  18   1717   1719
-  1176  18   1720   1721
-  1177  18   1720   1722
-  1178  18   1723   1724
-  1179  18   1723   1725
-  1180  18   1726   1727
-  1181  18   1726   1728
-  1182  18   1729   1730
-  1183  18   1729   1731
-  1184  18   1732   1734
-  1185  18   1732   1733
-  1186  18   1735   1737
-  1187  18   1735   1736
-  1188  18   1738   1740
-  1189  18   1738   1739
-  1190  18   1741   1743
-  1191  18   1741   1742
-  1192  18   1744   1745
-  1193  18   1744   1746
-  1194  18   1747   1749
-  1195  18   1747   1748
-  1196  18   1750   1751
-  1197  18   1750   1752
-  1198  18   1753   1755
-  1199  18   1753   1754
-  1200  18   1756   1758
-  1201  18   1756   1757
-  1202  18   1759   1760
-  1203  18   1759   1761
-  1204  18   1762   1764
-  1205  18   1762   1763
-  1206  18   1765   1767
-  1207  18   1765   1766
-  1208  18   1768   1769
-  1209  18   1768   1770
-  1210  18   1771   1773
-  1211  18   1771   1772
-  1212  18   1774   1776
-  1213  18   1774   1775
-  1214  18   1777   1779
-  1215  18   1777   1778
-  1216  18   1780   1781
-  1217  18   1780   1782
-  1218  18   1783   1784
-  1219  18   1783   1785
-  1220  18   1786   1787
-  1221  18   1786   1788
-  1222  18   1789   1790
-  1223  18   1789   1791
-  1224  18   1792   1793
-  1225  18   1792   1794
-  1226  18   1795   1796
-  1227  18   1795   1797
-  1228  18   1798   1799
-  1229  18   1798   1800
-  1230  18   1801   1803
-  1231  18   1801   1802
-  1232  18   1804   1806
-  1233  18   1804   1805
-  1234  18   1807   1809
-  1235  18   1807   1808
-  1236  18   1810   1812
-  1237  18   1810   1811
-  1238  18   1813   1815
-  1239  18   1813   1814
-  1240  18   1816   1818
-  1241  18   1816   1817
-  1242  18   1819   1821
-  1243  18   1819   1820
-  1244  18   1822   1823
-  1245  18   1822   1824
-  1246  18   1825   1827
-  1247  18   1825   1826
-  1248  18   1828   1830
-  1249  18   1828   1829
-  1250  18   1831   1832
-  1251  18   1831   1833
-  1252  18   1834   1835
-  1253  18   1834   1836
-  1254  18   1837   1838
-  1255  18   1837   1839
-  1256  18   1840   1842
-  1257  18   1840   1841
-  1258  18   1843   1845
-  1259  18   1843   1844
-  1260  18   1846   1848
-  1261  18   1846   1847
-  1262  18   1849   1851
-  1263  18   1849   1850
-  1264  18   1852   1854
-  1265  18   1852   1853
-  1266  18   1855   1856
-  1267  18   1855   1857
-  1268  18   1858   1859
-  1269  18   1858   1860
-  1270  18   1861   1862
-  1271  18   1861   1863
-  1272  18   1864   1866
-  1273  18   1864   1865
-  1274  18   1867   1869
-  1275  18   1867   1868
-  1276  18   1870   1871
-  1277  18   1870   1872
-  1278  18   1873   1874
-  1279  18   1873   1875
-  1280  18   1876   1877
-  1281  18   1876   1878
-  1282  18   1879   1881
-  1283  18   1879   1880
-  1284  18   1882   1883
-  1285  18   1882   1884
-  1286  18   1885   1886
-  1287  18   1885   1887
-  1288  18   1888   1890
-  1289  18   1888   1889
-  1290  18   1891   1892
-  1291  18   1891   1893
-  1292  18   1894   1896
-  1293  18   1894   1895
-  1294  18   1897   1898
-  1295  18   1897   1899
-  1296  18   1900   1902
-  1297  18   1900   1901
-  1298  18   1903   1905
-  1299  18   1903   1904
-  1300  18   1906   1908
-  1301  18   1906   1907
-  1302  18   1909   1911
-  1303  18   1909   1910
-  1304  18   1912   1913
-  1305  18   1912   1914
-  1306  18   1915   1916
-  1307  18   1915   1917
-  1308  18   1918   1920
-  1309  18   1918   1919
-  1310  18   1921   1923
-  1311  18   1921   1922
-  1312  18   1924   1926
-  1313  18   1924   1925
-  1314  18   1927   1929
-  1315  18   1927   1928
-  1316  18   1930   1932
-  1317  18   1930   1931
-  1318  18   1933   1935
-  1319  18   1933   1934
-  1320  18   1936   1937
-  1321  18   1936   1938
-  1322  18   1939   1940
-  1323  18   1939   1941
-  1324  18   1942   1944
-  1325  18   1942   1943
-  1326  18   1945   1947
-  1327  18   1945   1946
-  1328  18   1948   1950
-  1329  18   1948   1949
-  1330  18   1951   1953
-  1331  18   1951   1952
-  1332  18   1954   1955
-  1333  18   1954   1956
-  1334  18   1957   1959
-  1335  18   1957   1958
-  1336  18   1960   1961
-  1337  18   1960   1962
-  1338  18   1963   1965
-  1339  18   1963   1964
-  1340  18   1966   1967
-  1341  18   1966   1968
-  1342  18   1969   1970
-  1343  18   1969   1971
-  1344  18   1972   1974
-  1345  18   1972   1973
-  1346  18   1975   1977
-  1347  18   1975   1976
-  1348  18   1978   1979
-  1349  18   1978   1980
-  1350  18   1981   1982
-  1351  18   1981   1983
-  1352  18   1984   1986
-  1353  18   1984   1985
-  1354  18   1987   1988
-  1355  18   1987   1989
-  1356  18   1990   1992
-  1357  18   1990   1991
-  1358  18   1993   1995
-  1359  18   1993   1994
-  1360  18   1996   1998
-  1361  18   1996   1997
-  1362  18   1999   2000
-  1363  18   1999   2001
-  1364  18   2002   2004
-  1365  18   2002   2003
- 
-Angles
- 
-     1   5      2      1      7
-     2   4      2      1      3
-     3   6      3      1      7
-     4   7      4      2      5
-     5   7      5      2      6
-     6   1      1      2      5
-     7   1      1      2      6
-     8   1      1      2      4
-     9   7      4      2      6
-    10   2      1      7      8
-    11   3      1      7     19
-    12  11      8      7     19
-    13   9      7      8     11
-    14   8      7      8      9
-    15  16     11      8     20
-    16  15      9      8     20
-    17  14      9      8     11
-    18  10      7      8     20
-    19   5      8      9     28
-    20   4      8      9     10
-    21   6     10      9     28
-    22  18     12     11     22
-    23  23     21     11     22
-    24  12      8     11     12
-    25  13      8     11     21
-    26  18     12     11     21
-    27  13      8     11     22
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-   608  31   1469   1468   1470
-   609  31   1472   1471   1473
-   610  31   1475   1474   1476
-   611  31   1478   1477   1479
-   612  31   1481   1480   1482
-   613  31   1484   1483   1485
-   614  31   1487   1486   1488
-   615  31   1490   1489   1491
-   616  31   1493   1492   1494
-   617  31   1496   1495   1497
-   618  31   1499   1498   1500
-   619  31   1502   1501   1503
-   620  31   1505   1504   1506
-   621  31   1508   1507   1509
-   622  31   1511   1510   1512
-   623  31   1514   1513   1515
-   624  31   1517   1516   1518
-   625  31   1520   1519   1521
-   626  31   1523   1522   1524
-   627  31   1526   1525   1527
-   628  31   1529   1528   1530
-   629  31   1532   1531   1533
-   630  31   1535   1534   1536
-   631  31   1538   1537   1539
-   632  31   1541   1540   1542
-   633  31   1544   1543   1545
-   634  31   1547   1546   1548
-   635  31   1550   1549   1551
-   636  31   1553   1552   1554
-   637  31   1556   1555   1557
-   638  31   1559   1558   1560
-   639  31   1562   1561   1563
-   640  31   1565   1564   1566
-   641  31   1568   1567   1569
-   642  31   1571   1570   1572
-   643  31   1574   1573   1575
-   644  31   1577   1576   1578
-   645  31   1580   1579   1581
-   646  31   1583   1582   1584
-   647  31   1586   1585   1587
-   648  31   1589   1588   1590
-   649  31   1592   1591   1593
-   650  31   1595   1594   1596
-   651  31   1598   1597   1599
-   652  31   1601   1600   1602
-   653  31   1604   1603   1605
-   654  31   1607   1606   1608
-   655  31   1610   1609   1611
-   656  31   1613   1612   1614
-   657  31   1616   1615   1617
-   658  31   1619   1618   1620
-   659  31   1622   1621   1623
-   660  31   1625   1624   1626
-   661  31   1628   1627   1629
-   662  31   1631   1630   1632
-   663  31   1634   1633   1635
-   664  31   1637   1636   1638
-   665  31   1640   1639   1641
-   666  31   1643   1642   1644
-   667  31   1646   1645   1647
-   668  31   1649   1648   1650
-   669  31   1652   1651   1653
-   670  31   1655   1654   1656
-   671  31   1658   1657   1659
-   672  31   1661   1660   1662
-   673  31   1664   1663   1665
-   674  31   1667   1666   1668
-   675  31   1670   1669   1671
-   676  31   1673   1672   1674
-   677  31   1676   1675   1677
-   678  31   1679   1678   1680
-   679  31   1682   1681   1683
-   680  31   1685   1684   1686
-   681  31   1688   1687   1689
-   682  31   1691   1690   1692
-   683  31   1694   1693   1695
-   684  31   1697   1696   1698
-   685  31   1700   1699   1701
-   686  31   1703   1702   1704
-   687  31   1706   1705   1707
-   688  31   1709   1708   1710
-   689  31   1712   1711   1713
-   690  31   1715   1714   1716
-   691  31   1718   1717   1719
-   692  31   1721   1720   1722
-   693  31   1724   1723   1725
-   694  31   1727   1726   1728
-   695  31   1730   1729   1731
-   696  31   1733   1732   1734
-   697  31   1736   1735   1737
-   698  31   1739   1738   1740
-   699  31   1742   1741   1743
-   700  31   1745   1744   1746
-   701  31   1748   1747   1749
-   702  31   1751   1750   1752
-   703  31   1754   1753   1755
-   704  31   1757   1756   1758
-   705  31   1760   1759   1761
-   706  31   1763   1762   1764
-   707  31   1766   1765   1767
-   708  31   1769   1768   1770
-   709  31   1772   1771   1773
-   710  31   1775   1774   1776
-   711  31   1778   1777   1779
-   712  31   1781   1780   1782
-   713  31   1784   1783   1785
-   714  31   1787   1786   1788
-   715  31   1790   1789   1791
-   716  31   1793   1792   1794
-   717  31   1796   1795   1797
-   718  31   1799   1798   1800
-   719  31   1802   1801   1803
-   720  31   1805   1804   1806
-   721  31   1808   1807   1809
-   722  31   1811   1810   1812
-   723  31   1814   1813   1815
-   724  31   1817   1816   1818
-   725  31   1820   1819   1821
-   726  31   1823   1822   1824
-   727  31   1826   1825   1827
-   728  31   1829   1828   1830
-   729  31   1832   1831   1833
-   730  31   1835   1834   1836
-   731  31   1838   1837   1839
-   732  31   1841   1840   1842
-   733  31   1844   1843   1845
-   734  31   1847   1846   1848
-   735  31   1850   1849   1851
-   736  31   1853   1852   1854
-   737  31   1856   1855   1857
-   738  31   1859   1858   1860
-   739  31   1862   1861   1863
-   740  31   1865   1864   1866
-   741  31   1868   1867   1869
-   742  31   1871   1870   1872
-   743  31   1874   1873   1875
-   744  31   1877   1876   1878
-   745  31   1880   1879   1881
-   746  31   1883   1882   1884
-   747  31   1886   1885   1887
-   748  31   1889   1888   1890
-   749  31   1892   1891   1893
-   750  31   1895   1894   1896
-   751  31   1898   1897   1899
-   752  31   1901   1900   1902
-   753  31   1904   1903   1905
-   754  31   1907   1906   1908
-   755  31   1910   1909   1911
-   756  31   1913   1912   1914
-   757  31   1916   1915   1917
-   758  31   1919   1918   1920
-   759  31   1922   1921   1923
-   760  31   1925   1924   1926
-   761  31   1928   1927   1929
-   762  31   1931   1930   1932
-   763  31   1934   1933   1935
-   764  31   1937   1936   1938
-   765  31   1940   1939   1941
-   766  31   1943   1942   1944
-   767  31   1946   1945   1947
-   768  31   1949   1948   1950
-   769  31   1952   1951   1953
-   770  31   1955   1954   1956
-   771  31   1958   1957   1959
-   772  31   1961   1960   1962
-   773  31   1964   1963   1965
-   774  31   1967   1966   1968
-   775  31   1970   1969   1971
-   776  31   1973   1972   1974
-   777  31   1976   1975   1977
-   778  31   1979   1978   1980
-   779  31   1982   1981   1983
-   780  31   1985   1984   1986
-   781  31   1988   1987   1989
-   782  31   1991   1990   1992
-   783  31   1994   1993   1995
-   784  31   1997   1996   1998
-   785  31   2000   1999   2001
-   786  31   2003   2002   2004
- 
-Dihedrals
- 
-     1   6      3      1      7      8
-     2   6      2      1      7     19
-     3   4      2      1      7      8
-     4   5      2      1      7      8
-     5   6      3      1      7     19
-     6   3      3      1      2      4
-     7   3      3      1      2      6
-     8   3      3      1      2      5
-     9   3      5      2      1      7
-    10   3      4      2      1      7
-    11   3      6      2      1      7
-    12   3     19      7      8     20
-    13   1      1      7      8      9
-    14   3      1      7      8     20
-    15   2      1      7      8     11
-    16   8      9      8     11     22
-    17   3      7      8      9     10
-    18   7      7      8      9     28
-    19   8      7      8     11     21
-    20   8      7      8     11     12
-    21   3      9      8      7     19
-    22   3     11      8      9     28
-    23   8      7      8     11     22
-    24   3     11      8      7     19
-    25  10      9      8     11     12
-    26   3     20      8      9     28
-    27   8      9      8     11     21
-    28   8     20      8     11     22
-    29   8     20      8     11     21
-    30   4      8      9     28     29
-    31   5      8      9     28     29
-    32   6     10      9     28     29
-    33  11     10      9      8     11
-    34   6     10      9     28     32
-    35   3     10      9      8     20
-    36   6      8      9     28     32
-    37   9      8     11     12     13
-    38   8     12     11      8     20
-    39   9      8     11     12     14
-    40  14     14     12     13     15
-    41  13     13     12     14     24
-    42   3     13     12     11     22
-    43  14     13     12     14     16
-    44   3     14     12     11     22
-    45   3     13     12     11     21
-    46  13     11     12     14     24
-    47  12     11     12     14     16
-    48   3     14     12     11     21
-    49  13     11     12     13     23
-    50  13     14     12     13     23
-    51  12     11     12     13     15
-    52  16     23     13     15     25
-    53  13     12     13     15     25
-    54  14     12     13     15     17
-    55  14     12     14     16     17
-    56  13     12     14     16     26
-    57  16     24     14     16     26
-    58  12     13     15     17     18
-    59  13     17     15     13     23
-    60  14     13     15     17     16
-    61  12     14     16     17     18
-    62  13     17     16     14     24
-    63  14     14     16     17     15
-    64  15     16     17     18     27
-    65  13     15     17     16     26
-    66  13     18     17     15     25
-    67  15     15     17     18     27
-    68  13     16     17     15     25
-    69  13     18     17     16     26
-    70   1      9     28     29     30
-    71   3     32     28     29     33
-    72   3      9     28     29     33
-    73   3      9     28     29     34
-    74   3     32     28     29     34
-    75   3     33     29     30     35
-    76   3     30     29     28     32
-    77   3     34     29     30     35
-    78   7     28     29     30     35
-    79   3     28     29     30     31
-    80   6     29     30     35     39
-    81   4     29     30     35     36
-    82   5     29     30     35     36
-    83   3     31     30     29     34
-    84   3     31     30     29     33
-    85   6     31     30     35     39
-    86   6     31     30     35     36
-    87   1     30     35     36     37
-    88   3     39     35     36     41
-    89   3     30     35     36     40
-    90   3     30     35     36     41
-    91   3     39     35     36     40
-    92   3     40     36     37     42
-    93   3     41     36     37     42
-    94   7     35     36     37     42
-    95   3     35     36     37     38
-    96   3     37     36     35     39
-    97   6     38     37     42     53
-    98   3     38     37     36     40
-    99   6     38     37     42     43
-   100   4     36     37     42     43
-   101   6     36     37     42     53
-   102   5     36     37     42     43
-   103   3     38     37     36     41
-   104   3     37     42     43     54
-   105   1     37     42     43     44
-   106   3     53     42     43     54
-   107   2     37     42     43     46
-   108  10     44     43     46     47
-   109   3     44     43     42     53
-   110   8     42     43     46     56
-   111   8     42     43     46     55
-   112   8     42     43     46     47
-   113   3     46     43     42     53
-   114   8     44     43     46     55
-   115   8     54     43     46     56
-   116   7     42     43     44     62
-   117   3     42     43     44     45
-   118   3     46     43     44     62
-   119   3     54     43     44     62
-   120   8     54     43     46     55
-   121   8     44     43     46     56
-   122   5     43     44     62     63
-   123   6     45     44     62     70
-   124   6     43     44     62     70
-   125   4     43     44     62     63
-   126  11     45     44     43     46
-   127   3     45     44     43     54
-   128   6     45     44     62     63
-   129   9     43     46     47     48
-   130   8     47     46     43     54
-   131   9     43     46     47     49
-   132   3     49     47     46     55
-   133  13     46     47     48     57
-   134  14     49     47     48     50
-   135   3     49     47     46     56
-   136  12     46     47     48     50
-   137  12     46     47     49     51
-   138  14     48     47     49     51
-   139  13     46     47     49     58
-   140   3     48     47     46     55
-   141   3     48     47     46     56
-   142  13     48     47     49     58
-   143  13     49     47     48     57
-   144  14     47     48     50     52
-   145  16     57     48     50     59
-   146  13     47     48     50     59
-   147  16     58     49     51     60
-   148  13     47     49     51     60
-   149  14     47     49     51     52
-   150  13     48     50     52     61
-   151  14     48     50     52     51
-   152  16     59     50     52     61
-   153  13     52     50     48     57
-   154  14     49     51     52     50
-   155  13     49     51     52     61
-   156  13     52     51     49     58
-   157  16     60     51     52     61
-   158  13     51     52     50     59
-   159  13     50     52     51     60
-   160   3     70     62     63     71
-   161   2     44     62     63     66
-   162   1     44     62     63     64
-   163   3     44     62     63     71
-   164   8     62     63     66     72
-   165   8     62     63     66     67
-   166   3     71     63     64     79
-   167   3     62     63     64     65
-   168   3     64     63     62     70
-   169   8     62     63     66     73
-   170   7     62     63     64     79
-   171   8     64     63     66     67
-   172   3     66     63     64     79
-   173   8     64     63     66     72
-   174   3     66     63     62     70
-   175   8     71     63     66     73
-   176   8     64     63     66     73
-   177   8     71     63     66     72
-   178   6     63     64     79     81
-   179   6     65     64     79     80
-   180   3     65     64     63     71
-   181   4     63     64     79     80
-   182   6     65     64     79     81
-   183   5     63     64     79     80
-   184  11     65     64     63     66
-   185   8     67     66     63     71
-   186  17     63     66     67     74
-   187  17     72     66     67     75
-   188  17     63     66     67     75
-   189  17     63     66     67     68
-   190  17     73     66     67     74
-   191  17     73     66     67     75
-   192  17     72     66     67     74
-   193  19     66     67     68     69
-   194  21     68     67     66     72
-   195  18     66     67     68     69
-   196  21     68     67     66     73
-   197  20     69     68     67     74
-   198  20     69     68     67     75
-   199  20     67     68     69     77
-   200  20     67     68     69     76
-   201  20     67     68     69     78
-   202   3     81     79     80     83
-   203   3     81     79     80     84
-   204   3     64     79     80     84
-   205   3     81     79     80     82
-   206   3     64     79     80     83
-   207   3     64     79     80     82
- 
-Impropers
- 
-     1   2      7      1      8     19
-     2   1      1      2      7      3
-     3   1      9      8     28     10
-     4   2     28      9     29     32
-     5   1     30     29     35     31
-     6   2     35     30     36     39
-     7   1     37     36     42     38
-     8   2     42     37     43     53
-     9   1     44     43     62     45
-    10   2     62     44     63     70
-    11   1     64     63     79     65
-    12   2     79     64     80     81
diff --git a/tools/replica/example/in.peptide b/tools/replica/example/in.peptide
index 5d321e34c3..ada6941af1 100644
--- a/tools/replica/example/in.peptide
+++ b/tools/replica/example/in.peptide
@@ -14,7 +14,7 @@ dihedral_style  charmm
 improper_style  harmonic
 kspace_style	pppm 0.0001
 
-read_data	    data.peptide
+read_data	    ../../../examples/peptide/data.peptide
 
 neighbor	    2.0 bin
 neigh_modify	delay 5
diff --git a/tools/replica/example/run.sh b/tools/replica/example/run.sh
index 419dc6625f..f190bf5dfa 100755
--- a/tools/replica/example/run.sh
+++ b/tools/replica/example/run.sh
@@ -1,10 +1,13 @@
 #!/bin/bash
 
 ## run REMD using LAMMPS
-#mpirun -np 16 ~/mysoftware/lammps/src/lmp_mpi -partition 16x1 -in in.peptide -log log.peptide
+mpirun -np 16 ~/mysoftware/lammps/src/lmp_mpi -partition 16x1 -in in.peptide -log log.peptide
 
 ## collect all energies from different replica logs
-#python parse_ene.py temps.txt log.peptide
+echo ; echo
+echo "Parsing energies from replica logs"
+python parse_ene.py temps.txt log.peptide
 
 ## run the reordering tool to get reordered trajectories @ 200 K, 276 K, 400 K
+echo ; echo
 mpirun -np 16 python ../reorder_remd_traj.py peptide -logfn log.peptide -tfn temps.txt -ns 10 -nw 20 -np 1000 -ot 200 276 400 -logw -e ene.peptide -od ./output
diff --git a/tools/replica/example/runlog.05Sep19 b/tools/replica/example/runlog.05Sep19
new file mode 100644
index 0000000000..b4eeafdc9e
--- /dev/null
+++ b/tools/replica/example/runlog.05Sep19
@@ -0,0 +1,249 @@
+LAMMPS (7 Aug 2019)
+Running on 16 partitions of processors
+Setting up tempering ...
+Step T0 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 T13 T14 T15
+0 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+10 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+20 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+30 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+40 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+50 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+60 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+70 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+80 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+90 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+100 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+110 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+120 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+130 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+140 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+150 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+160 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+170 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+180 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+190 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+200 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+210 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+220 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+230 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+240 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+250 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+260 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+270 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+280 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+290 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+300 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+310 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+320 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+330 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+340 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+350 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+360 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+370 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+380 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+390 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+400 5 7 3 9 1 11 0 13 2 15 4 14 6 12 8 10
+410 4 6 2 8 0 10 1 12 3 14 5 15 7 13 9 11
+420 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+430 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+440 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+450 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+460 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+470 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+480 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+490 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+500 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+510 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+520 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+530 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+540 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+550 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+560 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+570 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+580 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+590 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+600 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+610 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+620 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+630 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+640 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+650 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+660 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+670 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+680 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+690 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+700 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+710 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+720 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+730 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+740 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+750 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+760 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+770 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+780 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+790 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+800 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+810 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+820 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+830 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+840 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+850 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+860 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+870 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+890 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+900 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+910 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+920 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+930 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+950 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+960 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+970 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+980 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+990 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1010 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1030 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1040 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1050 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1060 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1070 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+1080 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+1090 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+1100 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1110 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1120 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1130 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1140 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1150 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1160 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1170 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1180 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1190 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1200 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1210 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1220 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1230 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1240 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1250 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1260 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1270 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1280 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1290 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1300 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1310 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1320 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1330 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1340 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1350 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1360 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1370 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1380 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1390 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1400 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1410 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1420 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1430 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1440 8 6 10 4 12 2 14 0 15 1 13 3 11 5 9 7
+1450 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1460 8 6 10 4 12 2 14 0 15 1 13 3 11 5 9 7
+1470 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1480 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1490 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1500 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1510 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1520 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1530 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1540 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1550 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1560 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1570 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1580 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1590 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1600 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1610 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1620 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1630 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1640 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1650 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1660 8 6 10 4 12 2 14 0 15 1 13 3 11 5 9 7
+1670 7 5 9 3 11 1 13 0 15 2 14 4 12 6 10 8
+1680 6 4 8 2 10 0 12 1 14 3 15 5 13 7 11 9
+1690 5 3 7 1 9 0 11 2 13 4 15 6 14 8 12 10
+1700 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1710 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1720 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1730 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1740 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1750 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1760 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1770 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1780 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1790 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1800 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1810 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1820 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1830 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1840 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1850 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1860 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1870 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1880 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1890 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1900 4 2 6 0 8 1 10 3 12 5 14 7 15 9 13 11
+1910 3 1 5 0 7 2 9 4 11 6 13 8 15 10 14 12
+1920 2 0 4 1 6 3 8 5 10 7 12 9 14 11 15 13
+1930 1 0 3 2 5 4 7 6 9 8 11 10 13 12 15 14
+1940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
+1950 0 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15
+1960 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+1970 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+1980 3 5 1 7 0 9 2 11 4 13 6 15 8 14 10 12
+1990 2 4 0 6 1 8 3 10 5 12 7 14 9 15 11 13
+2000 1 3 0 5 2 7 4 9 6 11 8 13 10 15 12 14
+
+
+Parsing energies from replica logs
+
+
+Getting frames from all replicas at temperature:
+200.00 K
+209.00 K
+219.00 K
+230.00 K
+241.00 K
+252.00 K
+264.00 K
+276.00 K
+289.00 K
+303.00 K
+317.00 K
+332.00 K
+348.00 K
+365.00 K
+382.00 K
+400.00 K
+
+Releasing 13 excess procs
+Writing buffer to file
+
+Running pymbar...
+K (total states) = 16, total samples = 800
+N_k = 
+[50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50]
+There are 16 states with samples.
+Initializing free energies to zero.
+Initial dimensionless free energies with method zeros
+f_k = 
+[0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.]
+Final dimensionless free energies
+f_k = 
+[    0.           889.75988663  1792.61111609  2695.06980154
+  3515.14636632  4263.62894529  5009.01862104  5689.59180324
+  6363.10021193  7023.7847743   7626.11234062  8215.09228661
+  8787.37318432  9340.44739436  9844.29510404 10331.10090589]
+MBAR initialization complete.
+
+Extracting log-weights...
diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
index 6d40b69ec4..c8c467ffe0 100644
--- a/tools/replica/reorder_remd_traj.py
+++ b/tools/replica/reorder_remd_traj.py
@@ -43,7 +43,7 @@ from scipy.special import logsumexp
 from mpi4py import MPI
 
 from tqdm import tqdm, trange
-import gzip
+import gzip, bz2
 try:
     # python-2
     from StringIO import StringIO as IOBuffer

From 49b5825e8da3fc7caea9fe9cc28a655664e101dc Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 5 Sep 2019 23:50:57 -0600
Subject: [PATCH 097/192] bond/react docs tweak: address a common mistake

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

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

From 0235b1a286209bd11fc9087357cfd88fc6269223 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Fri, 6 Sep 2019 00:18:24 -0600
Subject: [PATCH 098/192] bond/react: move MAXLINE to header

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

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

From 82423ff4e09c50ec49ad81d21d5bc2efb27ee141 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 6 Sep 2019 13:25:31 -0400
Subject: [PATCH 099/192] re-add link to data.peptide file, which got deleted
 somehow

---
 tools/replica/example/data.peptide | 1 +
 1 file changed, 1 insertion(+)
 create mode 120000 tools/replica/example/data.peptide

diff --git a/tools/replica/example/data.peptide b/tools/replica/example/data.peptide
new file mode 120000
index 0000000000..f523fc92c1
--- /dev/null
+++ b/tools/replica/example/data.peptide
@@ -0,0 +1 @@
+../../../examples/peptide/data.peptide
\ No newline at end of file

From ce02cb58a58787f91f3d2a5304b77c88c33ea5fa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 6 Sep 2019 13:37:49 -0400
Subject: [PATCH 100/192] replace explicit potential files with links to the
 potentials folder

---
 bench/POTENTIALS/CH.airebo      | 37593 +-------------------------
 bench/POTENTIALS/CdTe.bop.table |  4834 +---
 bench/POTENTIALS/Cu_u3.eam      |   306 +-
 bench/POTENTIALS/Ni.adp         | 43008 +-----------------------------
 4 files changed, 4 insertions(+), 85737 deletions(-)
 mode change 100644 => 120000 bench/POTENTIALS/CH.airebo
 mode change 100644 => 120000 bench/POTENTIALS/CdTe.bop.table
 mode change 100644 => 120000 bench/POTENTIALS/Cu_u3.eam
 mode change 100644 => 120000 bench/POTENTIALS/Ni.adp

diff --git a/bench/POTENTIALS/CH.airebo b/bench/POTENTIALS/CH.airebo
deleted file mode 100644
index 3be02a9d8c..0000000000
--- a/bench/POTENTIALS/CH.airebo
+++ /dev/null
@@ -1,37592 +0,0 @@
-# AI-REBO Brenner/Stuart potential
-# need to cite the appropriate papers here
-
-1.7	     rcmin_CC 
-1.3	     rcmin_CH 
-1.1	     rcmin_HH 
-2.0	     rcmax_CC 
-1.8	     rcmax_CH 
-1.7	     rcmax_HH 
-2.0	     rcmaxp_CC 
-1.6	     rcmaxp_CH 
-1.7	     rcmaxp_HH 
-0.1	     smin 
-2.0	     Nmin 
-3.0	     Nmax 
-3.2	     NCmin 
-3.7	     NCmax 
-0.31346	     Q_CC 
-0.340776     Q_CH 
-0.370471     Q_HH 
-4.7465391    alpha_CC 
-4.1025498    alpha_CH 
-3.5362986    alpha_HH 
-10953.544    A_CC 
-149.94099    A_CH 
-32.817356    A_HH 
-12388.792    BIJc_CC1 
-17.567065    BIJc_CC2 
-30.714932    BIJc_CC3 
-32.355187    BIJc_CH1 
-0.0	     BIJc_CH2 
-0.0	     BIJc_CH3 
-29.632593    BIJc_HH1 
-0.0	     BIJc_HH2 
-0.0	     BIJc_HH3 
-4.7204523    Beta_CC1 
-1.4332132    Beta_CC2 
-1.3826913    Beta_CC3 
-1.4344581    Beta_CH1 
-0.0	     Beta_CH2 
-0.0	     Beta_CH3 
-1.7158922    Beta_HH1 
-0.0	     Beta_HH2 
-0.0	     Beta_HH3 
-0.0	     rho_CC 
-1.09	     rho_CH 
-0.7415887    rho_HH 
-3.4	     rcLJmin_CC 
-3.025	     rcLJmin_CH 
-2.65	     rcLJmin_HH 
-3.816370964  rcLJmax_CC 
-3.395447696  rcLJmax_CH 
-2.974524428  rcLJmax_HH 
-0.77	     bLJmin_CC 
-0.75	     bLJmin_CH 
-0.32	     bLJmin_HH 
-0.81	     bLJmax_CC 
-0.9	     bLJmax_CH 
-0.42	     bLJmax_HH 
-0.00284	     epsilon_CC 
-0.0020639767 epsilon_CH 
-0.0015	     epsilon_HH 
-3.4	     sigma_CC 
-3.025	     sigma_CH 
-2.65	     sigma_HH 
-0.3079	     epsilonT_CCCC 
-0.1787	     epsilonT_CCCH 
-0.125	     epsilonT_HCCH 
-
-# gC1 and gC2
-
-5
--1.0  
--0.6666666667 
--0.5 
--0.3333333333  
-1.0
-
-        0.2816950000
-        1.0627430000
-        2.1363075000
-        2.5334145000
-        1.5544035000
-        0.3862485000
-        0.2827390000
-        1.0718770000
-        2.1681365000
-        2.5885710000
-        1.6019100000
-        0.4025160000
-        0.6900250000
-        5.4601600000
-       23.0108000000
-       54.9086400000
-       68.6124000000
-       34.7051520000
-        0.2718560918
-        0.4892740137
-       -0.4328177539
-       -0.5616817383
-        1.2708702246
-       -0.0375008379
-
-        0.2816950000
-        1.0627430000
-        2.1363075000
-        2.5334145000
-        1.5544035000
-        0.3862485000
-        0.2827390000
-        1.0718770000
-        2.1681365000
-        2.5885710000
-        1.6019100000
-        0.4025160000
-        0.6900250000
-        5.4601600000
-       23.0108000000
-       54.9086400000
-       68.6124000000
-       34.7051520000
-        0.3754514434
-        1.4072691309
-        2.2551320117
-        2.0288747461
-        1.4269207324
-        0.5063519355
-
-# gH
-
-4
--1.0
--0.8333333333 
--0.5 
-1.0
-
-      270.4568000026
-     1549.6358000143
-     3781.7719000316
-     4582.1544000348
-     2721.4308000191
-      630.6336000042
-       16.9534406250
-      -21.0823875000
-     -102.4683000000
-     -210.6432299999
-     -229.8471299999
-      -94.9946400000
-       19.0650249321
-        2.0177562840
-       -2.5664219198
-        3.2913322346
-       -2.6535615062
-        0.8376699753
-
-# pCC
-
-4
-0.0
-4.0 
-0.0
-4.0
-
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-       -0.0986400000
-        0.0657600000
-        0.0000000000
-        0.0000000000
-        0.0657600000
-       -0.0438400000
-       -0.0025000000
-        0.0060000000
-       -0.0045000000
-        0.0010000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.2339100000
-       -0.6402960000
-        0.4802220000
-       -0.1067160000
-       -0.1559400000
-        0.4268640000
-       -0.3201480000
-        0.0711440000
-        0.4650000000
-       -0.5985000000
-        0.2493750000
-       -0.0332500000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-       -1.9074060000
-        2.4787080000
-       -1.0327950000
-        0.1377060000
-        1.2716040000
-       -1.6524720000
-        0.6885300000
-       -0.0918040000
-       -1.2900000000
-        1.1610000000
-       -0.3386250000
-        0.0322500000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        3.8700000000
-       -3.4830000000
-        1.0158750000
-       -0.0967500000
-       -2.5800000000
-        2.3220000000
-       -0.6772500000
-        0.0645000000
-       -0.1380150000
-        0.0000000000
-        0.5932650000
-       -0.3955100000
-        0.3312360000
-        0.0000000000
-       -1.5027480000
-        1.0018320000
-       -0.2484270000
-        0.0000000000
-        1.1270610000
-       -0.7513740000
-        0.0552060000
-        0.0000000000
-       -0.2504580000
-        0.1669720000
-       -0.3654800000
-        1.0205280000
-       -0.7653960000
-        0.1700880000
-        1.0582800000
-       -2.9471040000
-        2.2103280000
-       -0.4911840000
-       -0.7937100000
-        2.2103280000
-       -1.6577460000
-        0.3683880000
-        0.1763800000
-       -0.4911840000
-        0.3683880000
-       -0.0818640000
-        0.6832080000
-       -0.9109440000
-        0.3795600000
-       -0.0506080000
-       -2.0496240000
-        2.7328320000
-       -1.1386800000
-        0.1518240000
-        1.5372180000
-       -2.0496240000
-        0.8540100000
-       -0.1138680000
-       -0.3416040000
-        0.4554720000
-       -0.1897800000
-        0.0253040000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
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diff --git a/bench/POTENTIALS/CH.airebo b/bench/POTENTIALS/CH.airebo
new file mode 120000
index 0000000000..60249102a5
--- /dev/null
+++ b/bench/POTENTIALS/CH.airebo
@@ -0,0 +1 @@
+../../potentials/CH.airebo
\ No newline at end of file
diff --git a/bench/POTENTIALS/CdTe.bop.table b/bench/POTENTIALS/CdTe.bop.table
deleted file mode 100644
index 83f1c2b750..0000000000
--- a/bench/POTENTIALS/CdTe.bop.table
+++ /dev/null
@@ -1,4833 +0,0 @@
-### DATE: 2012-06-25 CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012)
-   2
-   48  0.11241180E+03 Cd
-   52  0.12760300E+03 Te
- 2000 2000
-  0.10E-04  0.10E-04  0.10E-04  0.10E-04  0.10E-04  0.10E-02  0.10E-04
-  0.42000000E+00
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-  0.49000000E+01
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-  0.00000000E+00  0.00000000E+00
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diff --git a/bench/POTENTIALS/CdTe.bop.table b/bench/POTENTIALS/CdTe.bop.table
new file mode 120000
index 0000000000..8083830292
--- /dev/null
+++ b/bench/POTENTIALS/CdTe.bop.table
@@ -0,0 +1 @@
+../../potentials/CdTe.bop.table
\ No newline at end of file
diff --git a/bench/POTENTIALS/Cu_u3.eam b/bench/POTENTIALS/Cu_u3.eam
deleted file mode 100644
index 3a9fd413ca..0000000000
--- a/bench/POTENTIALS/Cu_u3.eam
+++ /dev/null
@@ -1,305 +0,0 @@
-Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986)
-   29     63.550         3.6150    FCC
-  500  5.0100200400801306e-04  500  1.0000000000000009e-02  4.9499999999999886e+00
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-  4.2812043923464138e-01  4.0511048870905242e-01  3.8326339142174781e-01  3.6253379771729577e-01  3.4287677583286325e-01
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-  1.4090293273673637e-01  1.3349780623990259e-01  1.2652733751724909e-01  1.1996734557434463e-01  1.1379477219856060e-01
-  1.0798765209582406e-01  1.0252508141368288e-01  9.7387185001678311e-02  9.2555082724584015e-02  8.8010855111109620e-02
-  8.3737508589961873e-02  7.9718940536826377e-02  7.5939904329596963e-02  7.2385974585237101e-02  6.9043512729294765e-02
-  6.5899633029043336e-02  6.2942169202580001e-02  6.0159641699440547e-02  5.7541225732930634e-02  5.5076720130546430e-02
-  5.2756517056398833e-02  5.0571572648238083e-02  4.8513378601664936e-02  4.6573934725081756e-02  4.4745722480991068e-02
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-  1.7812937144080498e-02  1.7421485505751177e-02  1.7043356599549031e-02  1.6677806062561751e-02  1.6324140309613155e-02
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-  1.3061193172097418e-02  1.2810359927147186e-02  1.2565693807050415e-02  1.2326931365025051e-02  1.2093826075940506e-02
-  1.1866147122233661e-02  1.1643678266026136e-02  1.1426216801644407e-02  1.1213572583084475e-02  1.1005567121320226e-02
-  1.0802032746662471e-02  1.0602811831688208e-02  1.0407756070544782e-02  1.0216725810699157e-02  1.0029589433467268e-02
-  9.8462227798860602e-03  9.6665086187306404e-03  9.4903361536790021e-03  9.3176005668363371e-03  9.1482025960089031e-03
-  8.9820481433065535e-03  8.8190479128032462e-03  8.6591170751522117e-03  8.5021749571883021e-03  8.3481447546937537e-03
-  8.1969532666261724e-03  8.0485306492223962e-03  7.9028101885199598e-03  7.7597280899136256e-03  7.6192232834934315e-03
-  7.4812372439735375e-03  7.3457138241272979e-03  7.2125991007052359e-03  7.0818412319012813e-03  6.9533903254870300e-03
-  6.8271983168139705e-03  6.7032188559211503e-03  6.5814072030662141e-03  6.4617201320263939e-03  6.3441158405819764e-03
-  6.2285538676237207e-03  6.1149950163802147e-03  6.0034012832899109e-03  5.8937357920846312e-03  5.7859627326801166e-03
-  5.6800473044990030e-03  5.5759556638887986e-03  5.4736548753111791e-03  5.3731128660109428e-03  5.2742983838981461e-03
-  5.1771809583849582e-03  5.0817308639591330e-03  4.9879190862693046e-03  4.8957172905357560e-03  4.8050977921015592e-03
-  4.7160335289582467e-03  4.6284980360953021e-03  4.5424654215287241e-03  4.4579103438822931e-03  4.3748079913988880e-03
-  4.2931340622749670e-03  4.2128647462132407e-03  4.1339767071033873e-03  4.0564470667446839e-03  3.9802533895282599e-03
-  3.9053736680121076e-03  3.8317863093158128e-03  3.7594701222811860e-03  3.6884043053326127e-03  3.6185684349951674e-03
-  3.5499424550168301e-03  3.4825066660512660e-03  3.4162417158645347e-03  3.3511285900229004e-03  3.2871486030347646e-03
-  3.2242833899080170e-03  3.1625148980992668e-03  3.1018253798278661e-03  3.0421973847258310e-03  2.9836137528083811e-03
-  2.9260576077371064e-03  2.8695123503632708e-03  2.8139616525287708e-03  2.7593894511106498e-03  2.7057799422959966e-03
-  2.6531175760685227e-03  2.6013870509009052e-03  2.5505733086344240e-03  2.5006615295404683e-03  2.4516371275501436e-03
-  2.4034857456453340e-03  2.3561932514012535e-03  2.3097457326723414e-03  2.2641294934160616e-03  2.2193310496436136e-03
-  2.1753371254977782e-03  2.1321346494441173e-03  2.0897107505768314e-03  2.0480527550303662e-03  2.0071481824917164e-03
-  1.9669847428123305e-03  1.9275503327108034e-03  1.8888330325659355e-03  1.8508211032951805e-03  1.8135029833145980e-03
-  1.7768672855772646e-03  1.7409027946878666e-03  1.7055984640891586e-03  1.6709434133182904e-03  1.6369269253308227e-03
-  1.6035384438881917e-03  1.5707675710093030e-03  1.5386040644797400e-03  1.5070378354209296e-03  1.4760589459142243e-03
-  1.4456576066784674e-03  1.4158241748004133e-03  1.3865491515145517e-03  1.3578231800324136e-03  1.3296370434173130e-03
-  1.3019816625059188e-03  1.2748480938728074e-03  1.2482275278369870e-03  1.2221112865106742e-03  1.1964908218862064e-03
-  1.1713577139624703e-03  1.1467036689077198e-03  1.1225205172586891e-03  1.0988002121543120e-03  1.0755348276031765e-03
-  1.0527165567835728e-03  1.0303377103750150e-03  1.0083907149206553e-03  9.8686811121878604e-04  9.6576255274356815e-04
-  9.4506680409354657e-04  9.2477373946662708e-04  9.0487634116191706e-04  8.8536769810608137e-04  8.6624100440530968e-04
-  8.4748955791986991e-04  8.2910675886310736e-04  8.1108610842155551e-04  7.9342120739794852e-04  7.7610575487466887e-04
-  7.5913354689786591e-04  7.4249847518158968e-04  7.2619452583109687e-04  7.1021577808524222e-04  6.9455640307671332e-04
-  6.7921066261025093e-04  6.6417290795844214e-04  6.4943757867335500e-04  6.3499920141575628e-04  6.2085238879914031e-04
-  6.0699183824991856e-04  5.9341233088238896e-04  5.8010873038847818e-04  5.6707598194186137e-04  5.5430911111587280e-04
-  5.4180322281523891e-04  5.2955350022104025e-04  5.1755520374872563e-04  5.0580367001857793e-04  4.9429431083891986e-04
-  4.8302261220136561e-04  4.7198413328763435e-04  4.6117450548847222e-04  4.5058943143359842e-04  4.4022468403297037e-04
-  4.3007610552883886e-04  4.2013960655883260e-04  4.1041116522908330e-04  4.0088682619821882e-04  3.9156269977118005e-04
-  3.8243496100300207e-04  3.7349984881274514e-04  3.6475366510662147e-04  3.5619277391102898e-04  3.4781360051482253e-04
-  3.3961263062063513e-04  3.3158640950565685e-04  3.2373154119109092e-04  3.1604468762060252e-04  3.0852256784754707e-04
-  3.0116195723081836e-04  2.9395968663908575e-04  2.8691264166377101e-04  2.8001776184017647e-04  2.7327203987681688e-04
-  2.6667252089326854e-04  2.6021630166557681e-04  2.5390052988028163e-04  2.4772240339593181e-04  2.4167916951265550e-04
-  2.3576812424967210e-04  2.2998661163024531e-04  2.2433202297460642e-04  2.1880179620031078e-04  2.1339341513026532e-04
-  2.0810440880823181e-04  2.0293235082175821e-04  1.9787485863260665e-04  1.9292959291436311e-04  1.8809425689761319e-04
-  1.8336659572205580e-04  1.7874439579616125e-04  1.7422548416372047e-04  1.6980772787763936e-04  1.6548903338088530e-04
-  1.6126734589430591e-04  1.5714064881157744e-04  1.5310696310104604e-04  1.4916434671449329e-04  1.4531089400280153e-04
-  1.4154473513841234e-04  1.3786403554466153e-04  1.3426699533172857e-04  1.3075184873951283e-04  1.2731686358694039e-04
-  1.2396034072819674e-04  1.2068061351527565e-04  1.1747604726729168e-04  1.1434503874632306e-04  1.1128601563955686e-04
-  1.0829743604811193e-04  1.0537778798212988e-04  1.0252558886227753e-04  9.9739385027582898e-05  9.7017751249615057e-05
-  9.4359290252773662e-05  9.1762632240957511e-05  8.9226434430383569e-05  8.6749380588361721e-05  8.4330180578390864e-05
-  8.1967569911181246e-05  7.9660309301724484e-05  7.7407184232279429e-05  7.5207004521348451e-05  7.3058603898526649e-05
-  7.0960839585107720e-05  6.8912591880629977e-05  6.6912763755002085e-05  6.4960280446513426e-05  6.3054089065330086e-05
-  6.1193158202771814e-05  5.9376477546041213e-05  5.7603057498502742e-05  5.5871928805544500e-05  5.4182142185708361e-05
-  5.2532767967318744e-05  5.0922895730446966e-05  4.9351633954125953e-05  4.7818109668823321e-05  4.6321468114150300e-05
-  4.4860872401664663e-05  4.3435503182825573e-05  4.2044558321957873e-05  4.0687252574273750e-05  3.9362817268785450e-05
-  3.8070499996214428e-05  3.6809564301621984e-05  3.5579289382025496e-05  3.4378969788611451e-05  3.3207915133769052e-05
-  3.2065449802711312e-05  3.0950912669766876e-05  2.9863656819185611e-05  2.8803049270468119e-05  2.7768470708167169e-05
-  2.6759315216115260e-05  2.5774990015931323e-05  2.4814915209964844e-05  2.3878523528387922e-05  2.2965260080560611e-05
-  2.2074582110528148e-05  2.1205958756658535e-05  2.0358870815317476e-05  1.9532810508535560e-05  1.8727281255713447e-05
-  1.7941797449145505e-05  1.7175884233475961e-05  1.6429077288930018e-05  1.5700922618341645e-05  1.4990976337865471e-05
-  1.4298804471386687e-05  1.3623982748522034e-05  1.2966096406226424e-05  1.2324739993882115e-05  1.1699517181902770e-05
-  1.1090040573734860e-05  1.0495931521266495e-05  9.9168199435395021e-06  9.3523441487842465e-06  8.8021506596591475e-06
-  8.2658940417265321e-06  7.7432367350197678e-06  7.2338488887770244e-06  6.7374081991923703e-06  6.2535997501888662e-06
-  5.7821158571569505e-06  5.3226559136389283e-06  4.8749262408651290e-06  4.4386399401326240e-06  4.0135167480073166e-06
-  3.5992828942305738e-06  3.1956709623667747e-06  2.8024197531120341e-06  2.4192741502208947e-06  2.0459849890155880e-06
-  1.6823089274468580e-06  1.3280083196495871e-06  9.8285109196557868e-07  6.4661062138351467e-07  3.1906561636122974e-07
-  0.                      0.                      0.                      0.                      0.
-
-
diff --git a/bench/POTENTIALS/Cu_u3.eam b/bench/POTENTIALS/Cu_u3.eam
new file mode 120000
index 0000000000..892d592f81
--- /dev/null
+++ b/bench/POTENTIALS/Cu_u3.eam
@@ -0,0 +1 @@
+../../potentials/Cu_u3.eam
\ No newline at end of file
diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp
deleted file mode 100644
index 7cc301c678..0000000000
--- a/bench/POTENTIALS/Ni.adp
+++ /dev/null
@@ -1,43007 +0,0 @@
-Nickel ADP potential: Mishin et al. Acta Mater 2005 pp 4029  
-Data below r=1.5 A is extrapolated 
-F(rho) data not extrapolated 
-1 Ni 
-3001 9.7054386687161695E-04 10000 5.1685168516851690E-04 5.1680000000000001E+00 
-28 58.690000 3.520000 bcc 
-0.0000000000000000E+00 
--3.0290737299999999E-02 
--5.0634721479999999E-02 
--6.9797312240000006E-02 
--8.8564051170000005E-02 
--1.0717802630000001E-01 
--1.2573466940000000E-01 
--1.4427463460000001E-01 
--1.6281478960000001E-01 
--1.8136070720000000E-01 
--1.9991233659999999E-01 
--2.1846679510000000E-01 
--2.3701981929999999E-01 
--2.5556654820000002E-01 
--2.7410195389999997E-01 
--2.9262107840000001E-01 
--3.1111916309999998E-01 
--3.2959171329999998E-01 
--3.4803452779999999E-01 
--3.6644370580000002E-01 
--3.8481564250000000E-01 
--4.0314701679999998E-01 
--4.2143477629999998E-01 
--4.3967611990000000E-01 
--4.5786848019999998E-01 
--4.7600950640000000E-01 
--4.9409704809999999E-01 
--5.1212913940000004E-01 
--5.3010398489999999E-01 
--5.4801994549999999E-01 
--5.6587552679999997E-01 
--5.8366936719999996E-01 
--6.0140022810000004E-01 
--6.1906698350000000E-01 
--6.3666861190000001E-01 
--6.5420418790000001E-01 
--6.7167287529999997E-01 
--6.8907391990000000E-01 
--7.0640664360000005E-01 
--7.2367043900000005E-01 
--7.4086476369999998E-01 
--7.5798913580000005E-01 
--7.7504312980000001E-01 
--7.9202637200000003E-01 
--8.0893853729999998E-01 
--8.2577934590000002E-01 
--8.4254855930000006E-01 
--8.5924597840000005E-01 
--8.7587144029999997E-01 
--8.9242481610000002E-01 
--9.0890600820000000E-01 
--9.2531494839999995E-01 
--9.4165159590000003E-01 
--9.5791593580000001E-01 
--9.7410797689999995E-01 
--9.9022775019999998E-01 
--1.0062753080000000E+00 
--1.0222507210000000E+00 
--1.0381540800000000E+00 
--1.0539854900000001E+00 
--1.0697450749999999E+00 
--1.0854329720000000E+00 
--1.1010493330000000E+00 
--1.1165943210000000E+00 
--1.1320681130000001E+00 
--1.1474708970000000E+00 
--1.1628028710000000E+00 
--1.1780642440000000E+00 
--1.1932552329999999E+00 
--1.2083760649999999E+00 
--1.2234269739999999E+00 
--1.2384082009999999E+00 
--1.2533199970000000E+00 
--1.2681626150000000E+00 
--1.2829363170000001E+00 
--1.2976413720000000E+00 
--1.3122780510000001E+00 
--1.3268466230000000E+00 
--1.3413473300000001E+00 
--1.3557803710000000E+00 
--1.3701459140000001E+00 
--1.3844440910000000E+00 
--1.3986750180000000E+00 
--1.4128387830000000E+00 
--1.4269354599999999E+00 
--1.4409651070000000E+00 
--1.4549277709999999E+00 
--1.4688234890000000E+00 
--1.4826522929999999E+00 
--1.4964142090000001E+00 
--1.5101092580000000E+00 
--1.5237374640000001E+00 
--1.5372988460000001E+00 
--1.5507934280000000E+00 
--1.5642212350000000E+00 
--1.5775822930000001E+00 
--1.5908766360000000E+00 
--1.6041043010000000E+00 
--1.6172653290000001E+00 
--1.6303597679999999E+00 
--1.6433876740000000E+00 
--1.6563491070000000E+00 
--1.6692441370000000E+00 
--1.6820728410000001E+00 
--1.6948353009999999E+00 
--1.7075316100000000E+00 
--1.7201618670000001E+00 
--1.7327261800000000E+00 
--1.7452246659999999E+00 
--1.7576574469999999E+00 
--1.7700246570000000E+00 
--1.7823264360000000E+00 
--1.7945629320000001E+00 
--1.8067343020000000E+00 
--1.8188407110000000E+00 
--1.8308823310000000E+00 
--1.8428593400000000E+00 
--1.8547719279999999E+00 
--1.8666202890000001E+00 
--1.8784046260000000E+00 
--1.8901251480000001E+00 
--1.9017820710000000E+00 
--1.9133756200000001E+00 
--1.9249060240000000E+00 
--1.9363735179999999E+00 
--1.9477783479999999E+00 
--1.9591207589999999E+00 
--1.9704010100000000E+00 
--1.9816193580000001E+00 
--1.9927760720000001E+00 
--2.0038714230000001E+00 
--2.0149056879999998E+00 
--2.0258791480000000E+00 
--2.0367920900000001E+00 
--2.0476448060000001E+00 
--2.0584375929999998E+00 
--2.0691707490000000E+00 
--2.0798445810000001E+00 
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--2.7244967498704376E-06 
--2.6929312688515930E-06 
--2.6616373804838317E-06 
--2.6306135663668654E-06 
--2.5998583286429589E-06 
--2.5693701723187191E-06 
--2.5391476075338429E-06 
--2.5091891449958702E-06 
--2.4794932854500534E-06 
--2.4500585226187141E-06 
--2.4208833616453591E-06 
--2.3919663294417860E-06 
--2.3633059561414307E-06 
--2.3349007763535682E-06 
--2.3067493258287162E-06 
--2.2788501326449091E-06 
--2.2512017178131888E-06 
--2.2238026109077505E-06 
--2.1966513632873965E-06 
--2.1697465301765794E-06 
--2.1430866709951379E-06 
--2.1166703468780820E-06 
--2.0904961134005457E-06 
--2.0645625195013861E-06 
--2.0388681199634696E-06 
--2.0134114899782791E-06 
--1.9881912094105480E-06 
--1.9632058632865956E-06 
--1.9384540395867863E-06 
--1.9139343215371463E-06 
--1.8896452849748733E-06 
--1.8655855097338336E-06 
--1.8417535959273677E-06 
--1.8181481495370905E-06 
--1.7947677811847727E-06 
--1.7716111050021898E-06 
--1.7486767315758273E-06 
--1.7259632641969847E-06 
--1.7034693086141731E-06 
--1.6811934901878145E-06 
--1.6591344415955235E-06 
--1.6372907991074374E-06 
--1.6156612025126838E-06 
--1.5942442895407136E-06 
--1.5730386920885780E-06 
--1.5520430432410307E-06 
--1.5312559932380925E-06 
--1.5106762006636199E-06 
--1.4903023276545274E-06 
--1.4701330407884345E-06 
--1.4501670054594114E-06 
--1.4304028818942998E-06 
--1.4108393305368447E-06 
--1.3914750269451062E-06 
--1.3723086561963639E-06 
--1.3533389066526077E-06 
--1.3345644718321278E-06 
--1.3159840447725588E-06 
--1.2975963139911837E-06 
--1.2793999675025525E-06 
--1.2613937067203951E-06 
--1.2435762439434621E-06 
--1.2259462943190987E-06 
--1.2085025784302419E-06 
--1.1912438169532785E-06 
--1.1741687267038850E-06 
--1.1572760234624072E-06 
--1.1405644348395357E-06 
--1.1240327008310562E-06 
--1.1076795637744688E-06 
--1.0915037709821904E-06 
--1.0755040704093999E-06 
--1.0596792080084400E-06 
--1.0440279289173394E-06 
--1.0285489873587258E-06 
--1.0132411498367042E-06 
--9.9810318540346301E-07 
--9.8313386944449504E-07 
--9.6833197867072057E-07 
--9.5369628774029330E-07 
--9.3922557003009968E-07 
--9.2491860658426562E-07 
--9.1077419192260756E-07 
--8.9679112308102063E-07 
--8.8296820293385034E-07 
--8.6930423613655272E-07 
--8.5579802626001864E-07 
--8.4244837596281368E-07 
--8.2925409384385505E-07 
--8.1621400218834189E-07 
--8.0332692602480033E-07 
--7.9059169608024647E-07 
--7.7800714544820006E-07 
--7.6557210677487777E-07 
--7.5328541220217054E-07 
--7.4114589832582005E-07 
--7.2915241533002745E-07 
--7.1730381655060474E-07 
--7.0559896082381536E-07 
--6.9403670999954611E-07 
--6.8261592592372563E-07 
--6.7133547039243964E-07 
--6.6019420846521008E-07 
--6.4919101844422208E-07 
--6.3832478237081207E-07 
--6.2759438741203177E-07 
--6.1699872438486806E-07 
--6.0653668445344143E-07 
--5.9620715928466557E-07 
--5.8600904291036566E-07 
--5.7594124192312441E-07 
--5.6600266740036706E-07 
--5.5619223509464361E-07 
--5.4650886505250699E-07 
--5.3695147792080122E-07 
--5.2751899542673076E-07 
--5.1821034103725653E-07 
--5.0902444984506485E-07 
--4.9996026227145641E-07 
--4.9101672290731324E-07 
--4.8219278125562616E-07 
--4.7348738762087524E-07 
--4.6489949398858099E-07 
--4.5642805371449055E-07 
--4.4807203065129811E-07 
--4.3983039484887179E-07 
--4.3170212001581262E-07 
--4.2368618534907163E-07 
--4.1578157102041880E-07 
--4.0798725942179498E-07 
--4.0030223418313229E-07 
--3.9272548819942373E-07 
--3.8525602140813855E-07 
--3.7789283693115917E-07 
--3.7063494389607426E-07 
--3.6348135259500497E-07 
--3.5643107596274289E-07 
--3.4948312825495215E-07 
--3.4263653174237717E-07 
--3.3589031653586052E-07 
--3.2924351550265555E-07 
--3.2269516788514037E-07 
--3.1624431433059665E-07 
--3.0988999844602015E-07 
--3.0363126543865000E-07 
--2.9746716729444657E-07 
--2.9139676453789042E-07 
--2.8541912012500259E-07 
--2.7953330359616575E-07 
--2.7373838621593605E-07 
--2.6803344244510347E-07 
--2.6241754881563538E-07 
--2.5688978740033513E-07 
--2.5144924927158033E-07 
--2.4609502776938477E-07 
--2.4082622295509786E-07 
--2.3564193705324875E-07 
--2.3054127550738969E-07 
--2.2552334638264587E-07 
--2.2058726220914701E-07 
--2.1573214487446110E-07 
--2.1095711851803937E-07 
--2.0626131389931076E-07 
--2.0164386447405391E-07 
--1.9710390681692767E-07 
--1.9264058074559402E-07 
--1.8825302962901279E-07 
--1.8394040639416483E-07 
--1.7970186636971915E-07 
--1.7553657120934498E-07 
--1.7144368586409230E-07 
--1.6742237822370230E-07 
--1.6347182008918821E-07 
--1.5959118607361577E-07 
--1.5577966030216672E-07 
--1.5203642961887040E-07 
--1.4836068679752336E-07 
--1.4475162858072309E-07 
--1.4120845439505123E-07 
--1.3773036821721508E-07 
--1.3431657632178286E-07 
--1.3096629423619672E-07 
--1.2767874069059649E-07 
--1.2445313978825279E-07 
--1.2128872025401995E-07 
--1.1818471326019451E-07 
--1.1514035521244997E-07 
--1.1215488451769189E-07 
--1.0922754824265955E-07 
--1.0635759722683983E-07 
--1.0354428717223641E-07 
--1.0078687915200324E-07 
--9.8084636397994985E-08 
--9.5436827807157803E-08 
--9.2842724202280293E-08 
--9.0301604456946776E-08 
--8.7812751915926455E-08 
--8.5375454164323255E-08 
--8.2989004787548316E-08 
--8.0652699329342564E-08 
--7.8365839359754679E-08 
--7.6127728516170878E-08 
--7.3937677718265837E-08 
--7.1795003071114345E-08 
--6.9699024327251605E-08 
--6.7649067812870524E-08 
--6.5644461714697754E-08 
--6.3684540406085333E-08 
--6.1768640667970903E-08 
--5.9896105732860628E-08 
--5.8066284734382320E-08 
--5.6278529907678729E-08 
--5.4532200516303043E-08 
--5.2826657716173464E-08 
--5.1161268828395195E-08 
--4.9535404090844922E-08 
--4.7948439335204572E-08 
--4.6399756969035914E-08 
--4.4888742046300438E-08 
--4.3414786953307868E-08 
--4.1977286145102631E-08 
--4.0575640051610707E-08 
--3.9209252656388163E-08 
--3.7877532693359062E-08 
--3.6579896067242194E-08 
--3.5315761007868847E-08 
--3.4084553194099595E-08 
--3.2885700706981924E-08 
--3.1718637266734964E-08 
--3.0582800870761919E-08 
--2.9477633477044601E-08 
--2.8402584690591421E-08 
--2.7357106285703514E-08 
--2.6340657405740641E-08 
--2.5352700085148896E-08 
--2.4392701535596197E-08 
--2.3460134004192362E-08 
--2.2554473007610634E-08 
--2.1675202046275195E-08 
--2.0821806804722712E-08 
--1.9993780074536437E-08 
--1.9190618150830800E-08 
--1.8411821962823177E-08 
--1.7656898224886286E-08 
--1.6925356366920838E-08 
--1.6216713966422522E-08 
--1.5530490974154429E-08 
--1.4866214033824219E-08 
--1.4223413993515892E-08 
--1.3601625751322447E-08 
--1.3000390679644334E-08 
--1.2419252490600745E-08 
--1.1857763011146499E-08 
--1.1315476808619242E-08 
--1.0791954599677132E-08 
--1.0286762051513243E-08 
--9.7994683074129686E-09 
--9.3296495784861910E-09 
--8.8768842354633953E-09 
--8.4407585245141295E-09 
--8.0208619557496970E-09 
--7.6167895630817633E-09 
--7.2281420904837388E-09 
--6.8545232349760602E-09 
--6.4955442050555536E-09 
--6.1508183849660006E-09 
--5.8199666338722945E-09 
--5.5026137187817486E-09 
--5.1983892543797646E-09 
--4.9069292867461168E-09 
--4.6278723979633209E-09 
--4.3608649466215645E-09 
--4.1055556793654406E-09 
--3.8616002800722149E-09 
--3.6286590616325362E-09 
--3.4063965046082363E-09 
--3.1944841626415147E-09 
--2.9925958610998772E-09 
--2.8004132501180830E-09 
--2.6176207741868601E-09 
--2.4439091723227222E-09 
--2.2789745698618595E-09 
--2.1225166208134801E-09 
--1.9742425760555375E-09 
--1.8338618682468397E-09 
--1.7010915898259416E-09 
--1.5756521986997543E-09 
--1.4572697390043510E-09 
--1.3456763938851140E-09 
--1.2406073222362054E-09 
--1.1418056470454685E-09 
--1.0490167649383810E-09 
--9.6199338384017097E-10 
--8.8049227003083141E-10 
--8.0427504250002919E-10 
--7.3311016287488540E-10 
--6.6676864961636898E-10 
--6.0502965934625762E-10 
--5.4767490229679998E-10 
--4.9449289774138324E-10 
--4.4527699284214277E-10 
--3.9982467175762660E-10 
--3.5794087314491195E-10 
--3.1943284875747906E-10 
--2.8411594159965001E-10 
--2.5180851434792234E-10 
--2.2233511707284062E-10 
--1.9552592807064303E-10 
--1.7121460860159049E-10 
--1.4924275740892149E-10 
--1.2945422976277375E-10 
--1.1170072186078897E-10 
--9.5837568309496897E-11 
--8.1725593636869548E-11 
--6.9232035143674366E-11 
--5.8227065979996797E-11 
--4.8589113817898478E-11 
--4.0198998019636638E-11 
--3.2944955130422726E-11 
--2.6719588764544600E-11 
--2.1420266312769912E-11 
--1.6951489990687653E-11 
--1.3220303816900579E-11 
--1.0142115692954298E-11 
--7.6350564157245434E-12 
--5.6241182526454802E-12 
--4.0394621565471332E-12 
--2.8152841090332069E-12 
--1.8934873635463345E-12 
--1.2183351879044278E-12 
--7.4250779871519885E-13 
--4.2196259985249582E-13 
--2.1839191798943897E-13 
--9.9035346821695661E-14 
--3.5381277322081621E-14 
--9.3397035389237926E-15 
--4.4862118882457237E-15 
--4.3963887862075566E-15 
diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp
new file mode 120000
index 0000000000..1c4f621747
--- /dev/null
+++ b/bench/POTENTIALS/Ni.adp
@@ -0,0 +1 @@
+../../potentials/Ni.adp
\ No newline at end of file

From bbb0f5740efd2c4ea6734a29e1fe54271f3d2f92 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Fri, 6 Sep 2019 11:18:33 -0700
Subject: [PATCH 101/192] link to data.peptide was deleted by me by mistake.
 Now that it's re-added, I revoked (un-necessary) changes I made since to the
 in.peptide input script

---
 tools/replica/example/in.peptide | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/replica/example/in.peptide b/tools/replica/example/in.peptide
index ada6941af1..5d321e34c3 100644
--- a/tools/replica/example/in.peptide
+++ b/tools/replica/example/in.peptide
@@ -14,7 +14,7 @@ dihedral_style  charmm
 improper_style  harmonic
 kspace_style	pppm 0.0001
 
-read_data	    ../../../examples/peptide/data.peptide
+read_data	    data.peptide
 
 neighbor	    2.0 bin
 neigh_modify	delay 5

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 102/192] 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 f41a1f83030f343aa1df647f269405e917adbc6c Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Sun, 8 Sep 2019 10:43:22 -0700
Subject: [PATCH 103/192] vectorized in parts and made changes as suggested by
 evoyiatzis

---
 tools/replica/reorder_remd_traj.py | 47 +++++++++++++++---------------
 1 file changed, 24 insertions(+), 23 deletions(-)

diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
index c8c467ffe0..cef417cd0b 100644
--- a/tools/replica/reorder_remd_traj.py
+++ b/tools/replica/reorder_remd_traj.py
@@ -38,11 +38,11 @@ StringIO (or io if in Python 3.x)
 
 
 
-import os, sys, numpy as np, argparse, time, pickle
+import os, numpy as np, argparse, time, pickle
 from scipy.special import logsumexp
 from mpi4py import MPI
 
-from tqdm import tqdm, trange
+from tqdm import tqdm
 import gzip, bz2
 try:
     # python-2
@@ -78,12 +78,10 @@ def _get_nearest_temp(temps, query_temp):
     """
     
     if isinstance(temps, list): temps = np.array(temps)
-    idx = np.argmin(abs(temps - query_temp))
-    out_temp = temps[idx]
-    return out_temp
+    return temps[np.argmin(np.abs(temps-query_temp))]
 
 
-def readwrite(trajfn, mode = "rb"):
+def readwrite(trajfn, mode):
     """ 
     Helper function for input/output LAMMPS traj files.
     Trajectories may be plain text, .gz or .bz2 compressed.
@@ -96,11 +94,14 @@ def readwrite(trajfn, mode = "rb"):
     """
     
     if trajfn.endswith(".gz"):
-        return gzip.GzipFile(trajfn, mode)
+        of = gzip.open(trajfn, mode)
+        #return gzip.GzipFile(trajfn, mode)
     elif trajfn.endswith(".bz2"):
-        return bz2.BZ2File(trajfn, mode)
+        of = bz2.open(trajfn, mode)
+        #return bz2.BZ2File(trajfn, mode)
     else:
-        return file(trajfn, mode)
+        of = open(trajfn, mode)
+    return of
 
 
 def get_replica_frames(logfn, temps, nswap, writefreq):
@@ -163,7 +164,7 @@ def get_byte_index(rep_inds, byteindfns, intrajfns):
         if os.path.isfile(byteindfns[n]): continue
         
         # extract bytes
-        fobj = readwrite(intrajfns[n]) 
+        fobj = readwrite(intrajfns[n], "rb") 
         byteinds = [ [0,0] ]
         
         # place file pointer at first line
@@ -243,7 +244,7 @@ def write_reordered_traj(temp_inds, byte_inds, outtemps, temps,
     for n in temp_inds:
         # open string-buffer and file
         buf = IOBuffer()
-        of = readwrite(outtrajfns[n], mode = "wb")
+        of = readwrite(outtrajfns[n], "wb")
         
         # get frames
         abs_temp_ind = np.argmin( abs(temps - outtemps[n]) )
@@ -281,7 +282,7 @@ def write_reordered_traj(temp_inds, byte_inds, outtemps, temps,
         
         
 def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
-                       kB = 0.001987):
+                       kB):
     """
     Gets configurational log-weights (logw) for each frame and at each temp.
     from the REMD simulation. ONLY WRITTEN FOR THE CANONICAL (NVT) ensemble.
@@ -348,25 +349,25 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
     #3) get reduced energies (*ONLY FOR THE CANONICAL ENSEMBLE*)
     u_kln = np.zeros([ntemps, ntemps, nframes], float)
     for k in range(ntemps):
-        for l in range(ntemps):
-            u_kln[ k, l, 0:nframes_k[k] ] = beta_k[l] * u_kn[k, 0:nframes_k[k]]
-    
+        u_kln[k] = np.outer(beta_k, u_kn[k])
+        
     # run pymbar and extract the free energies
     print("\nRunning pymbar...")
     mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True)
-    f_k = mbar.f_k
+    f_k = mbar.f_k # (1 x k array)
 
     # calculate the log-weights
     print("\nExtracting log-weights...")
     log_nframes = np.log(nframes)
     logw = dict( (k, np.zeros([ntemps, nframes], float)) for k in range(ntemps) )
-    for l in range(ntemps):
-        # get log-weights to reweight to this temp.
-        for k in range(ntemps):
-            for n in range(nframes):
-                num = -beta_k[k] * u_kn[k,n]
-                denom = f_k - beta_k[k] * u_kn[k,n]
+    # get log-weights to reweight to this temp.
+    for k in range(ntemps):
+        for n in range(nframes):
+            num = -beta_k[k] * u_kn[k,n]
+            denom = f_k - beta_k[k] * u_kn[k,n]
+            for l in range(ntemps):
                 logw[l][k,n] = num - logsumexp(denom) - log_nframes
+            
     return logw
 
 
@@ -515,7 +516,7 @@ if __name__ == "__main__":
     comm.barrier()
     
     # open all replica files for reading
-    infobjs = [readwrite(i) for i in intrajfns]
+    infobjs = [readwrite(i, "rb") for i in intrajfns]
     
     # open all byteindex files
     byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) )

From 2e0fcac74418d2c23093814dbb411bf5baf01c9a Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 8 Sep 2019 21:11:24 -0600
Subject: [PATCH 104/192] bond/react: define MAXLINE take 2

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

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

From 450f437d9f2f5f99ddaf56926d78cee9a1702489 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 8 Sep 2019 22:59:59 -0600
Subject: [PATCH 105/192] bond/react:another edge atom clarification

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

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

From 8c113f5fdb4177c5478299d3f53e549490b38c03 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 01:51:04 -0700
Subject: [PATCH 106/192] added LD potential and wrote html-style doc

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

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diff --git a/doc/src/Eqs/pair_local_density_energy.tex b/doc/src/Eqs/pair_local_density_energy.tex
new file mode 100644
index 0000000000..a77b513051
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_energy.tex
@@ -0,0 +1,11 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+ U_{LD} = \sum_i F(\rho_i)
+$$
+
+
+\end{document}
+~                  
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diff --git a/doc/src/Eqs/pair_local_density_energy_implement.tex b/doc/src/Eqs/pair_local_density_energy_implement.tex
new file mode 100644
index 0000000000..4b1f1c3df2
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_energy_implement.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+U_{LD} = \sum_k U_{LD}^{(k)} = \sum_i \left[ \sum_k a_\alpha^{(k)} F^{(k)} \left(\rho_i^{(k)}\right) \right] 
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_local_density_energy_multi.jpg b/doc/src/Eqs/pair_local_density_energy_multi.jpg
new file mode 100644
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diff --git a/doc/src/Eqs/pair_local_density_energy_multi.tex b/doc/src/Eqs/pair_local_density_energy_multi.tex
new file mode 100644
index 0000000000..4ca0b7e8b9
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_energy_multi.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+U_{LD} = \sum_i a_\alpha F(\rho_i)
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_local_density_indicator_func.jpg b/doc/src/Eqs/pair_local_density_indicator_func.jpg
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diff --git a/doc/src/Eqs/pair_local_density_indicator_func.tex b/doc/src/Eqs/pair_local_density_indicator_func.tex
new file mode 100644
index 0000000000..aa595c96dc
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_indicator_func.tex
@@ -0,0 +1,16 @@
+\documentclass[12pt]{article}
+\usepackage[utf8]{inputenc}
+\usepackage{amsmath}
+\usepackage{amsfonts}
+
+\begin{document}
+\[
+  \varphi(r) = 
+    \begin{cases}
+       1 & r \le R_1 \\
+       c_0 + c_2r^2 + c_4r^4 + c_6r^6  & r \in (R_1, R_2) \\
+       0 & r \ge R_2
+  \end{cases}
+\]
+
+\end{document}
diff --git a/doc/src/Eqs/pair_local_density_ld.jpg b/doc/src/Eqs/pair_local_density_ld.jpg
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diff --git a/doc/src/Eqs/pair_local_density_ld.tex b/doc/src/Eqs/pair_local_density_ld.tex
new file mode 100644
index 0000000000..1affa67cd3
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_ld.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+
+$$
+\rho_i = \sum_{j \neq i} \varphi(r_{ij})
+$$
+
+\end{document}
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diff --git a/doc/src/Eqs/pair_local_density_ld_implement.tex b/doc/src/Eqs/pair_local_density_ld_implement.tex
new file mode 100644
index 0000000000..85ee8bad21
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_ld_implement.tex
@@ -0,0 +1,10 @@
+\documentstyle[12pt]{article}
+
+\begin{document}
+
+
+$$
+\rho_i^{(k)} = \sum_j b_\beta^{(k)} \varphi^{(k)} (r_{ij})
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_local_density_ld_multi.jpg b/doc/src/Eqs/pair_local_density_ld_multi.jpg
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diff --git a/doc/src/Eqs/pair_local_density_ld_multi.tex b/doc/src/Eqs/pair_local_density_ld_multi.tex
new file mode 100644
index 0000000000..c441288c5d
--- /dev/null
+++ b/doc/src/Eqs/pair_local_density_ld_multi.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+
+$$
+\rho_i = \sum_{j \neq i} b_\beta \varphi(r_{ij})
+$$
+
+\end{document}
diff --git a/doc/src/pair_local_density.txt b/doc/src/pair_local_density.txt
new file mode 100644
index 0000000000..8cba705664
--- /dev/null
+++ b/doc/src/pair_local_density.txt
@@ -0,0 +1,207 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+pair_style local/density command :h3
+
+[Syntax:]
+
+pair_style style arg :pre
+
+style = {local/density}
+arg = name of file containing tabulated values of local density and the potential :ul
+
+[Examples:]
+
+pair_style local/density benzene_water.localdensity.table :pre
+
+pair_style hybrid/overlay table spline 500 local/density 
+pair_coeff * * local/density  benzene_water.localdensity.table :pre
+
+[Description:]
+
+The local density (LD) potential is a new potential style that is, in some 
+sense,a generalization of embedded atom models (EAM). The name "local density 
+potential" arises from the fact that it assigns an energy to an atom depending 
+on the number of neighboring atoms of given type around it within a predefined 
+spherical volume (i.e., within a cutoff). The bottom-up coarse-graining (CG)
+literature sugggests that such potentials can be widely useful  in capturing 
+effective multibody forces in a computationally efficient manner so as to 
+improve the quality of CG models of implicit solvation"(Sanyal1)"_#Sanyal1 and 
+phase-segregation in liquid mixtures"(Sanyal2)"_#Sanyal2, and provide guidelines 
+to determine the extent of manybody correlations present in a CG 
+model."(Rosenberger)"_#Rosenberger The LD potential in LAMMPS is primarily 
+intended to be used as a corrective potential over traditional pair potentials 
+in bottom-up CG models, i.e., as a hybrid pair style with 
+other explicit pair interaction terms (e.g., table spline, Lennard Jones, etc.). 
+Because the LD potential is not a pair potential per se,  it is implemented 
+simply as a single auxiliary file with all specifications that will be read 
+upon initialization.
+
+NOTE: Thus when used as the only interaction in the system, there is no 
+corresponding pair_coeff command and when used with other pair styles using the 
+hybrid/overlay option, the corresponding pair_coeff command must be supplied
+*  * as placeholders for the atomtypes.
+
+:line
+
+[System with a single CG atom type:]
+
+A system of a single atom type (e.g., LJ argon) with a single local density (LD)
+potential would have an energy given by:
+
+:c,image(Eqs/pair_local_density_energy.jpg)
+
+where rho_i is the LD at atom i and F(rho) is similar in spirit to the 
+embedding function used in EAM potentials. The LD at atom i is given by the sum
+
+:c,image(Eqs/pair_local_density_ld.jpg)
+
+where phi is an indicator function that is one at r=0 and zero beyond a cutoff 
+distance R2. The choice of the functional form of phi is somewhat arbitrary, 
+but the following piecewise cubic function has proven sufficiently general: 
+"(Sanyal1)"_#Sanyal1, "(Sanyal2)"_#Sanyal2 "(Rosenberger)"_#Rosenberger
+
+:c,image(Eqs/pair_local_density_indicator_func.jpg)
+
+The constants {c} are chosen so that the indicator function smoothly 
+interpolates between 1 and 0 between the distances R1 and R2, which are 
+called the inner and outer cutoffs, respectively. Thus phi satisfies 
+phi(R1) = 1, phi(R2) = dphi/dr @ (r=R1) =  dphi/dr @ (r=R2) = 0. The embedding 
+function F(rho) may or may not have a closed-form expression. To maintain 
+generality, it is practically represented with a spline-interpolated table 
+over a predetermined range of rho. Outside of that range it simply adopts zero 
+values at the endpoints.
+
+It can be shown that the total force between two atoms due to the LD potential 
+takes the form of a pair force, which motivates its designation as a LAMMPS 
+pair style. Please see "(Sanyal1)"_#Sanyal1 for details of the derivation. 
+
+:line
+
+[Systems with arbitrary numbers of atom types:]
+
+The potential is easily generalized to systems involving multiple atom types:
+
+:c,image(Eqs/pair_local_density_energy_multi.jpg)
+
+with the LD expressed as
+
+:c,image(Eqs/pair_local_density_ld_multi.jpg)
+
+where alpha gives the type of atom i, beta the type of atom j, and the 
+coefficients a and b filter for atom types as specified by the user. a is 
+called the central atom filter as it determines to which atoms the 
+potential applies; a_alpha = 1 if the LD potential applies to atom type alpha 
+else zero. On the other hand, b is called the neighbor atom filter because it 
+specifies which atom types to use in the calculation of the LD; b_beta = 1 if 
+atom type beta contributes to the LD and zero otherwise.
+
+NOTE: Note that the potentials need not be symmetric with respect to atom types, 
+which is the reason for two distinct sets of coefficients a and b. An atom type 
+may contribute to the LD but not the potential, or to the potential but not the 
+LD. Such decisions are made by the user and should (ideally) be motivated on 
+physical grounds for the problem at hand.
+
+:line
+
+[General form for implementation in LAMMPS:]
+
+Of course, a system with many atom types may have many different possible LD 
+potentials, each with their own atom type filters, cutoffs, and embedding 
+functions. The most general form of this potential as implemented in the 
+pair_style local/density is:
+
+:c,image(Eqs/pair_local_density_energy_implement.jpg)
+
+where, k is an index that spans the (arbitrary) number of applied LD potentials 
+N_LD. Each LD is calculated as before with:
+
+:c,image(Eqs/pair_local_density_ld_implement.jpg)
+
+The superscript on the indicator function phi simply indicates that it is 
+associated with specific values of the cutoff distances R1(k) and R2(k). In 
+summary, there may be N_LD distinct LD potentials. With each potential type (k), 
+one must specify:
+
+the inner and outer cutoffs as R1 and R2
+the central type filter a(k), where k = 1,2,...N_LD
+the neighbor type filter b(k), where k = 1,2,...N_LD
+the LD potential function F(k)(rho), typically as a table that is later spline-interpolated :ul
+
+:line
+
+[Tabulated input file format:]
+
+Line 1:             comment or blank (ignored)
+Line 2:             comment or blank (ignored)
+Line 3:             N_LD N_rho (# of LD potentials and # of tabulated values, single space separated)
+Line 4:             blank (ignored)
+Line 5:             R1(k) R2(k) (lower and upper cutoffs, single space separated)
+Line 6: 	        central-types (central atom types, single space separated)
+Line 7: 	        neighbor-types (neighbor atom types single space separated)
+Line 8: 	        rho_min rho_max drho (min, max and diff. in tabulated rho values, single space separated)
+Line 9: 	        F(k)(rho_min + 0.drho)
+Line 10:	        F(k)(rho_min + 1.drho)
+Line 11:	        F(k)(rho_min + 2.drho)
+............ 
+Line 9+N_rho:       F(k)(rho_min + N_rho . drho)
+Line 10+N_rho:      blank (ignored) :ul
+
+Block 2 :ul
+
+Block 3 :ul
+
+Block N_LD :ul
+
+Lines 5 to 9+N_rho constitute the first block. Thus the input file is separated 
+(by blank lines) into N_LD blocks each representing a separate LD potential and 
+each specifying its own upper and lower cutoffs, central and neighbor atoms, 
+and potential.  In general, blank lines anywhere are ignored. 
+
+:line
+
+[Mixing, shift, table, tail correction, restart, info]:
+This pair style does not support automatic mixing. For atom type pairs alpha,
+beta and alpha != beta, even if LD potentials of type (alpha, alpha) and 
+(beta, beta) are provided, you will need to explicitly provide LD potential 
+types (alpha, beta) and (beta, alpha) if need be (Here, the notation (alpha,
+beta) means that alpha is the central atom to which the LD potential is applied
+and beta is the neighbor atom which contributes to the LD potential on alpha).
+
+This pair style does not support the "pair_modify"_pair_modify.html
+shift, table, and tail options.
+
+The local/density pair style does not write its information to "binary restart
+files"_restart.html, since it is stored in tabulated potential files.
+Thus, you need to re-specify the pair_style and pair_coeff commands in
+an input script that reads a restart file.
+
+:line
+
+[Restrictions:]
+
+The local/density pair style is a part of the USER-MISC package. It is only
+enabled if LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+
+[Default:] none
+
+:line
+
+
+:link(Sanyal1)
+[(Sanyal1)] Sanyal and Shell, Journal of Chemical Physics, 2016, 145 (3), 034109.
+:link(Sanyal2)
+[(Sanyal2)] Sanyal and Shell, Journal of Physical Chemistry B, 122 (21), 5678-5693.
+
+:link(Rosenberger)
+[(Rosenberger)] Rosenberger, Sanyal, Shell and van der Vegt,  Journal of Chemical Physics, 2019, 151 (4), 044111.
diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.data b/examples/USER/misc/local_density/benzene_water/benzene_water.data
new file mode 100644
index 0000000000..96a969670e
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/benzene_water.data
@@ -0,0 +1,1406 @@
+LAMMPS data file for 380 CG benzene, 1000 CG water particles
+
+        1380  atoms
+           0  bonds
+           0  angles
+           0  dihedrals
+           0  impropers
+
+           2  atom types
+           0  bond types
+           0  angle types
+           0  dihedral types
+           0  improper types
+       
+-1.2865e+01  1.2865e+01 xlo xhi
+-1.2865e+01  1.2865e+01 ylo yhi
+-6.4829e+01  6.4829e+01 zlo zhi
+
+Masses
+
+  1     78.1100
+  2     18.0100
+
+Atoms
+
+         1     1     1  1.13167e+01  1.36833e+00  3.59100e+01
+         2     2     1 -2.54005e+00 -6.77848e+00  6.31800e+01
+         3     3     1  3.45833e+00  2.99833e+00  1.77200e+01
+         4     4     1 -5.29338e+00 -3.98015e+00  1.79183e+01
+         5     5     1  3.53500e+00  1.13833e+01  4.63833e+01
+         6     6     1  7.65167e+00 -6.10150e-01  6.08133e+01
+         7     7     1 -3.04172e+00 -1.08435e+01  1.49817e+01
+         8     8     1  9.06000e+00 -6.93348e+00  4.72967e+01
+         9     9     1  1.24400e+01  1.15750e+01  2.26183e+01
+        10    10     1  1.03467e+01  1.12017e+01  5.86533e+01
+        11    11     1 -4.09672e+00  1.20333e+01  2.08300e+01
+        12    12     1 -3.49338e+00 -6.45682e+00  3.52333e+00
+        13    13     1 -3.49672e+00 -7.83515e+00  1.11433e+01
+        14    14     1  3.23833e+00  1.86500e+00 -5.10695e+01
+        15    15     1 -7.12672e+00 -1.15385e+01  9.44333e+00
+        16    16     1  1.28000e+00  1.09700e+01 -1.65118e+00
+        17    17     1  1.55667e+00  5.65000e-01  3.40117e+01
+        18    18     1  1.18500e+01  7.30667e+00  1.88083e+01
+        19    19     1 -4.35005e+00  7.33833e+00  3.27417e+01
+        20    20     1 -1.12884e+01  1.08583e+01  2.75500e+00
+        21    21     1  3.66167e+00  2.29500e+00 -5.68778e+01
+        22    22     1  5.64667e+00  6.78000e+00  4.53733e+01
+        23    23     1 -9.83384e-01  1.08800e+01  5.10883e+01
+        24    24     1 -1.24467e+01  5.65500e+00 -6.30578e+01
+        25    25     1 -4.58384e-01 -5.32848e+00  1.37250e+01
+        26    26     1 -1.17084e+01 -8.37515e+00  3.66933e+01
+        27    27     1 -1.12351e+01  7.00000e-01  4.80717e+01
+        28    28     1  1.93833e+00  1.73333e+00  1.49667e+00
+        29    29     1  1.50000e-02  5.44000e+00  3.67267e+01
+        30    30     1  8.41000e+00  8.69833e+00  3.12633e+01
+        31    31     1  8.89667e+00  2.18167e+00 -5.41712e+01
+        32    32     1 -1.19317e+01 -1.04301e+01  5.96933e+01
+        33    33     1 -7.92838e+00  6.11000e+00  5.62183e+01
+        34    34     1  2.62500e+00  8.58833e+00  2.83100e+01
+        35    35     1  9.49333e+00 -6.19682e+00 -5.17362e+01
+        36    36     1  5.28833e+00 -1.16185e+01 -4.91667e-01
+        37    37     1 -1.21617e+01  7.89333e+00  5.02417e+01
+        38    38     1 -6.30505e+00  9.31333e+00 -5.45045e+01
+        39    39     1  1.12983e+01 -1.00685e+01  5.51300e+01
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+        42    42     1  1.22867e+01 -7.32515e+00  4.27650e+01
+        43    43     1 -7.50672e+00  2.53333e+00  1.66650e+01
+        44    44     1 -1.12217e+01  1.13417e+01  5.47200e+01
+        45    45     1 -9.60172e+00 -9.51682e+00  4.82750e+01
+        46    46     1 -1.18901e+01 -1.20668e+01  3.19283e+01
+        47    47     1  1.00783e+01  1.19033e+01  4.53333e-01
+        48    48     1  3.54167e+00 -6.03848e+00 -5.03478e+01
+        49    49     1 -2.29505e+00 -2.32015e+00 -6.16662e+01
+        50    50     1  7.35000e-01 -1.04018e+01  2.42833e+00
+        51    51     1  2.46616e-01  3.92500e+00  6.83667e+00
+        52    52     1 -1.05717e+01  2.61833e+00  2.64150e+01
+        53    53     1 -3.49838e+00  4.16833e+00  1.78833e+00
+        54    54     1 -2.40672e+00  6.29667e+00  1.09083e+01
+        55    55     1 -7.88838e+00 -5.84682e+00  1.22167e+01
+        56    56     1  1.55500e+00  9.39333e+00  3.31100e+01
+        57    57     1 -1.17101e+01 -1.28285e+01  4.31983e+01
+        58    58     1  1.21983e+01  1.27183e+01 -5.94678e+01
+        59    59     1 -7.46667e-01 -4.92182e+00  7.68167e+00
+        60    60     1  2.23667e+00  8.75000e+00  1.86100e+01
+        61    61     1  3.24833e+00 -7.14515e+00 -6.15512e+01
+        62    62     1 -7.86718e-01  6.28500e+00 -5.06795e+01
+        63    63     1 -6.28172e+00 -1.20368e+01  6.18483e+01
+        64    64     1  8.39949e-01 -4.31182e+00  2.17383e+01
+        65    65     1  3.80000e+00 -6.14515e+00  6.23500e+01
+        66    66     1  6.28167e+00  1.08817e+01  3.28833e+00
+        67    67     1 -1.27034e+01 -5.98182e+00  2.27400e+01
+        68    68     1 -1.21101e+01 -6.90182e+00  7.41667e+00
+        69    69     1 -1.03867e+01 -3.20182e+00  1.73550e+01
+        70    70     1 -1.42005e+00  1.09500e+00  3.86350e+01
+        71    71     1 -9.33005e+00  2.74833e+00  5.28317e+01
+        72    72     1 -9.21838e+00 -6.13848e+00  2.62017e+01
+        73    73     1 -1.19451e+01 -2.99015e+00 -5.66378e+01
+        74    74     1  1.75500e+00  1.11067e+01  2.39233e+01
+        75    75     1  1.58333e+00 -2.41848e+00  4.22083e+01
+        76    76     1 -5.46667e-01 -8.76848e+00  2.95750e+01
+        77    77     1  8.46667e+00  3.83000e+00 -5.95028e+01
+        78    78     1  6.73282e-01 -2.40515e+00 -5.34112e+01
+        79    79     1  3.56167e+00  4.83000e+00  2.25267e+01
+        80    80     1 -9.36172e+00  7.33667e+00  5.85500e+00
+        81    81     1 -1.02467e+01  5.32167e+00  4.56667e+01
+        82    82     1  9.01500e+00 -1.23868e+01  3.27317e+01
+        83    83     1 -7.55838e+00  8.65500e+00  3.66283e+01
+        84    84     1  8.31000e+00  1.27917e+01 -5.29962e+01
+        85    85     1 -3.28338e+00  3.13183e-01  2.05767e+01
+        86    86     1 -6.25838e+00 -1.15285e+01  3.60800e+01
+        87    87     1 -6.80172e+00 -2.18483e-01  3.76283e+01
+        88    88     1 -1.17067e+01  3.50000e-01  6.86500e+00
+        89    89     1 -7.09838e+00  1.20850e+01  1.55517e+01
+        90    90     1 -1.00534e+01  1.19750e+01  2.68033e+01
+        91    91     1  1.27950e+01  1.76167e+00  5.73433e+01
+        92    92     1  7.60500e+00  9.70333e+00  2.12967e+01
+        93    93     1 -7.38672e+00  5.61667e-01 -5.88578e+01
+        94    94     1  5.85333e+00  6.97000e+00  3.74850e+01
+        95    95     1  2.45000e+00 -5.00348e+00  2.80667e+00
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+        99    99     1  8.74500e+00  9.07167e+00 -4.69278e+01
+       100   100     1 -2.94338e+00  2.91333e+00  5.77383e+01
+       101   101     1 -3.24338e+00 -3.33330e-02 -5.61162e+01
+       102   102     1  5.59833e+00 -4.42848e+00  5.76200e+01
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+       106   106     1  2.33330e-02 -4.50182e+00  5.87117e+01
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+       108   108     1  1.43495e+00 -9.82848e+00  5.69350e+01
+       109   109     1  1.91333e+00 -5.52848e+00  3.47633e+01
+       110   110     1  2.61616e-01 -6.07848e+00 -5.67595e+01
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+      1194  1194     2 -6.16005e+00  4.30000e-01 -3.14878e+01
+      1195  1195     2  6.25000e+00 -4.14015e+00 -3.08078e+01
+      1196  1196     2  1.03700e+01 -7.90150e-01 -2.17078e+01
+      1197  1197     2  3.93000e+00  2.71000e+00 -5.74785e+00
+      1198  1198     2 -1.99005e+00  3.41000e+00 -4.40178e+01
+      1199  1199     2  1.22800e+01 -9.61015e+00 -2.62478e+01
+      1200  1200     2 -3.81005e+00  9.46000e+00 -7.36785e+00
+      1201  1201     2 -7.51005e+00  1.02700e+01 -3.02278e+01
+      1202  1202     2  1.05600e+01  5.31000e+00 -1.60578e+01
+      1203  1203     2 -6.57005e+00 -3.28015e+00 -4.78478e+01
+      1204  1204     2  4.37000e+00  4.84000e+00 -3.72978e+01
+      1205  1205     2  7.88000e+00  6.40000e+00 -3.71178e+01
+      1206  1206     2  2.22000e+00 -6.26015e+00 -9.75785e+00
+      1207  1207     2  4.85000e+00  2.39000e+00 -2.42778e+01
+      1208  1208     2 -1.13501e+01  4.77000e+00 -4.62778e+01
+      1209  1209     2  1.26600e+01 -6.29015e+00 -7.86785e+00
+      1210  1210     2  4.69000e+00  4.00000e+00 -9.68785e+00
+      1211  1211     2  3.99000e+00 -8.63015e+00 -4.32778e+01
+      1212  1212     2  7.98000e+00 -8.36015e+00 -1.73778e+01
+      1213  1213     2  2.51000e+00 -4.42015e+00 -3.59478e+01
+      1214  1214     2  5.68000e+00  1.10600e+01 -2.35278e+01
+      1215  1215     2 -4.52005e+00 -7.48015e+00 -1.76978e+01
+      1216  1216     2 -1.03201e+01 -7.23015e+00 -4.57478e+01
+      1217  1217     2 -3.90051e-01 -9.95015e+00 -3.59978e+01
+      1218  1218     2  5.72000e+00 -1.04002e+01 -3.64478e+01
+      1219  1219     2  2.20000e-01 -1.32015e+00 -1.43878e+01
+      1220  1220     2  5.23000e+00  1.27000e+00 -3.60778e+01
+      1221  1221     2 -9.19005e+00 -1.06502e+01 -4.19378e+01
+      1222  1222     2  6.55000e+00 -6.27015e+00 -1.14978e+01
+      1223  1223     2 -2.72005e+00 -9.18015e+00 -3.43078e+01
+      1224  1224     2 -1.02501e+01  9.68000e+00 -4.08078e+01
+      1225  1225     2 -2.08005e+00 -9.04015e+00 -1.71978e+01
+      1226  1226     2  5.19000e+00  6.56000e+00 -7.65785e+00
+      1227  1227     2 -3.50051e-01 -6.16015e+00 -1.26578e+01
+      1228  1228     2  5.80000e-01  7.88000e+00 -6.00785e+00
+      1229  1229     2 -5.18005e+00  8.11000e+00 -4.26578e+01
+      1230  1230     2 -2.22005e+00 -4.89015e+00 -1.44978e+01
+      1231  1231     2 -9.07005e+00 -1.15502e+01 -4.63378e+01
+      1232  1232     2  1.24200e+01  1.95000e+00 -1.75978e+01
+      1233  1233     2  1.09800e+01  2.54000e+00 -2.14078e+01
+      1234  1234     2 -2.41005e+00  5.48000e+00 -2.65078e+01
+      1235  1235     2  7.17000e+00  1.18700e+01 -3.18178e+01
+      1236  1236     2  6.20000e-01  1.06500e+01 -3.09878e+01
+      1237  1237     2  7.90000e+00 -4.16015e+00 -4.09778e+01
+      1238  1238     2 -1.13701e+01 -1.62015e+00 -3.50378e+01
+      1239  1239     2  2.73000e+00 -1.08802e+01 -2.82178e+01
+      1240  1240     2 -2.52005e+00 -1.91015e+00 -3.96678e+01
+      1241  1241     2 -7.49005e+00  1.17000e+00 -3.91478e+01
+      1242  1242     2  2.32000e+00 -5.24015e+00 -1.45778e+01
+      1243  1243     2  9.11000e+00 -7.30150e-01 -3.12078e+01
+      1244  1244     2  4.66000e+00 -7.22015e+00 -1.56878e+01
+      1245  1245     2  5.32000e+00 -4.00150e-01 -5.00785e+00
+      1246  1246     2 -8.10051e-01 -2.62015e+00 -2.98778e+01
+      1247  1247     2 -1.08101e+01  7.68000e+00 -6.23785e+00
+      1248  1248     2  7.19000e+00 -7.80015e+00 -3.14078e+01
+      1249  1249     2  9.90000e+00  3.92000e+00 -8.91785e+00
+      1250  1250     2 -1.01005e+00  1.27600e+01 -2.62278e+01
+      1251  1251     2 -1.79005e+00 -5.91015e+00 -1.03678e+01
+      1252  1252     2 -1.61005e+00 -1.14201e+01 -2.87878e+01
+      1253  1253     2 -8.35005e+00 -1.69015e+00 -3.05978e+01
+      1254  1254     2 -1.01001e+01 -7.20015e+00 -1.16878e+01
+      1255  1255     2  1.12300e+01 -8.67015e+00 -1.58878e+01
+      1256  1256     2  7.40000e+00 -1.76015e+00 -1.65678e+01
+      1257  1257     2 -5.20005e+00 -1.09802e+01 -2.84278e+01
+      1258  1258     2  1.08800e+01  7.74000e+00 -2.96078e+01
+      1259  1259     2  4.80000e+00 -7.70015e+00 -3.99778e+01
+      1260  1260     2  1.49000e+00 -1.30150e-01 -3.65178e+01
+      1261  1261     2 -5.56005e+00 -9.87015e+00 -3.67178e+01
+      1262  1262     2 -9.83005e+00 -1.10602e+01 -3.49778e+01
+      1263  1263     2 -1.12001e+01  2.48000e+00 -1.58478e+01
+      1264  1264     2 -3.41005e+00  7.12000e+00 -1.40078e+01
+      1265  1265     2  1.17200e+01  4.81000e+00 -1.86578e+01
+      1266  1266     2 -1.22001e+01  2.82000e+00 -3.06378e+01
+      1267  1267     2 -9.60005e+00  1.10100e+01 -4.71878e+01
+      1268  1268     2 -9.04005e+00  5.10000e-01 -2.50878e+01
+      1269  1269     2 -5.96005e+00 -2.01500e-02 -3.72478e+01
+      1270  1270     2  1.27800e+01 -4.50015e+00 -1.37178e+01
+      1271  1271     2  9.00000e-02  7.49000e+00 -3.86678e+01
+      1272  1272     2  5.99000e+00 -8.09015e+00 -1.35178e+01
+      1273  1273     2  1.13100e+01 -5.61015e+00 -1.87778e+01
+      1274  1274     2  1.18700e+01 -1.06102e+01 -3.84478e+01
+      1275  1275     2  3.53000e+00 -6.05015e+00 -3.39678e+01
+      1276  1276     2 -6.20005e+00  3.51000e+00 -1.48878e+01
+      1277  1277     2  1.16400e+01  3.59000e+00 -3.85778e+01
+      1278  1278     2  1.14000e+01 -1.27701e+01 -3.58478e+01
+      1279  1279     2 -2.54005e+00  1.25300e+01 -4.23378e+01
+      1280  1280     2 -7.68005e+00 -6.93015e+00 -1.92678e+01
+      1281  1281     2  7.61000e+00 -1.63015e+00 -3.97078e+01
+      1282  1282     2 -3.45005e+00  3.35000e+00 -1.30978e+01
+      1283  1283     2 -4.44005e+00 -1.16402e+01 -4.82978e+01
+      1284  1284     2 -1.70000e-01  8.37000e+00 -2.26178e+01
+      1285  1285     2  9.78000e+00  6.78000e+00 -4.03278e+01
+      1286  1286     2 -6.58005e+00  3.79000e+00 -3.93778e+01
+      1287  1287     2  3.43000e+00 -1.06901e+01 -4.47078e+01
+      1288  1288     2  1.14100e+01 -1.26901e+01 -3.53785e+00
+      1289  1289     2 -2.10005e+00 -1.11701e+01 -2.25678e+01
+      1290  1290     2 -7.97005e+00  1.01400e+01 -3.68178e+01
+      1291  1291     2 -2.11005e+00  1.94000e+00 -3.94678e+01
+      1292  1292     2  4.75000e+00  1.07900e+01 -2.96878e+01
+      1293  1293     2  6.04000e+00 -1.28401e+01 -3.54278e+01
+      1294  1294     2  9.83000e+00  8.26000e+00 -3.22478e+01
+      1295  1295     2  9.44000e+00 -7.93015e+00 -2.88678e+01
+      1296  1296     2  1.16000e+01 -2.78015e+00 -7.80785e+00
+      1297  1297     2  1.06900e+01 -1.21402e+01 -5.94785e+00
+      1298  1298     2  3.51000e+00  9.25000e+00 -1.65078e+01
+      1299  1299     2 -8.50005e+00  4.88000e+00 -2.61678e+01
+      1300  1300     2  3.34000e+00 -1.03902e+01 -3.07978e+01
+      1301  1301     2  5.18000e+00  6.88000e+00 -2.16178e+01
+      1302  1302     2 -1.24001e+01  6.40000e+00 -1.09778e+01
+      1303  1303     2 -7.55005e+00 -6.93015e+00 -1.49378e+01
+      1304  1304     2 -1.18301e+01  8.58000e+00 -2.16785e+00
+      1305  1305     2 -1.11601e+01  4.20000e+00 -6.70785e+00
+      1306  1306     2 -7.07005e+00  8.69000e+00 -9.76785e+00
+      1307  1307     2  1.06600e+01  4.55000e+00 -1.20878e+01
+      1308  1308     2  2.64000e+00 -1.64015e+00 -1.54978e+01
+      1309  1309     2  2.99000e+00  2.74000e+00 -4.49278e+01
+      1310  1310     2  9.29000e+00 -7.03015e+00 -4.50078e+01
+      1311  1311     2  4.29000e+00  7.97000e+00 -4.54078e+01
+      1312  1312     2 -1.12701e+01 -8.00015e+00 -2.14078e+01
+      1313  1313     2 -8.40005e+00 -5.54015e+00 -2.24478e+01
+      1314  1314     2 -6.09005e+00  4.48000e+00 -3.67478e+01
+      1315  1315     2  9.15000e+00  5.23000e+00 -3.37778e+01
+      1316  1316     2 -4.68005e+00 -4.82015e+00 -4.66478e+01
+      1317  1317     2  7.52000e+00  1.57000e+00 -1.43878e+01
+      1318  1318     2 -2.77005e+00  1.19000e+00 -1.69778e+01
+      1319  1319     2  9.14000e+00 -1.53015e+00 -8.01785e+00
+      1320  1320     2  6.97000e+00 -3.24015e+00 -2.83078e+01
+      1321  1321     2  1.91000e+00  7.59000e+00 -9.15785e+00
+      1322  1322     2  6.85000e+00  4.06000e+00 -3.62578e+01
+      1323  1323     2  1.27000e+00 -3.27015e+00 -3.15078e+01
+      1324  1324     2  4.35000e+00  9.50000e+00 -5.44785e+00
+      1325  1325     2 -7.14005e+00 -6.48015e+00 -4.66478e+01
+      1326  1326     2  8.30000e-01 -1.06015e+00 -4.33785e+00
+      1327  1327     2  2.71000e+00 -1.11202e+01 -2.20978e+01
+      1328  1328     2 -9.59005e+00 -3.70015e+00 -1.81878e+01
+      1329  1329     2 -8.48005e+00 -1.03702e+01 -2.84678e+01
+      1330  1330     2 -9.11005e+00  9.59000e+00 -4.33878e+01
+      1331  1331     2  1.62000e+00  5.40000e+00 -1.84785e+00
+      1332  1332     2 -4.00051e-01 -3.22015e+00 -2.13578e+01
+      1333  1333     2  8.34000e+00 -3.06015e+00 -1.43378e+01
+      1334  1334     2 -8.45005e+00  7.58000e+00 -2.39178e+01
+      1335  1335     2  8.81000e+00  9.65000e+00 -4.30678e+01
+      1336  1336     2  2.17000e+00 -9.83015e+00 -1.26478e+01
+      1337  1337     2 -4.31005e+00  7.43000e+00 -2.58078e+01
+      1338  1338     2  8.92000e+00  8.37000e+00 -7.99785e+00
+      1339  1339     2  6.05000e+00 -3.75015e+00 -1.30278e+01
+      1340  1340     2  5.74000e+00  1.21100e+01 -4.43785e+00
+      1341  1341     2  3.20000e+00  5.57000e+00 -3.14378e+01
+      1342  1342     2 -5.08005e+00 -1.37015e+00 -1.01078e+01
+      1343  1343     2 -9.90051e-01 -1.26302e+01 -1.64878e+01
+      1344  1344     2 -1.15001e+01 -3.89015e+00 -8.07785e+00
+      1345  1345     2 -2.06005e+00 -5.76015e+00 -1.73478e+01
+      1346  1346     2 -1.24001e+01  1.08600e+01 -4.71578e+01
+      1347  1347     2 -3.59005e+00  5.39000e+00 -9.73785e+00
+      1348  1348     2  6.91000e+00 -4.28015e+00 -5.88785e+00
+      1349  1349     2 -9.64005e+00  6.56000e+00 -2.14178e+01
+      1350  1350     2  9.69000e+00  1.12200e+01 -1.51878e+01
+      1351  1351     2  1.14500e+01 -1.74015e+00  5.60000e-01
+      1352  1352     2 -6.61005e+00  1.20500e+01 -4.26078e+01
+      1353  1353     2  6.52000e+00  1.06600e+01 -1.45078e+01
+      1354  1354     2  1.03600e+01 -2.89015e+00 -4.28278e+01
+      1355  1355     2  9.30000e-01 -7.60015e+00 -2.89778e+01
+      1356  1356     2  7.04000e+00 -1.12002e+01 -4.48378e+01
+      1357  1357     2  7.40000e-01  4.14000e+00 -1.25878e+01
+      1358  1358     2  8.00000e-02 -4.35015e+00 -3.89678e+01
+      1359  1359     2  7.31000e+00  6.91000e+00 -2.43078e+01
+      1360  1360     2 -1.00401e+01 -3.51015e+00 -4.29978e+01
+      1361  1361     2 -1.75005e+00 -2.26015e+00 -1.81178e+01
+      1362  1362     2  1.12700e+01 -1.67015e+00 -1.57278e+01
+      1363  1363     2  1.01500e+01  2.95000e+00 -3.49478e+01
+      1364  1364     2 -1.22001e+01  9.13000e+00 -1.48778e+01
+      1365  1365     2 -9.12005e+00  2.42000e+00 -3.46778e+01
+      1366  1366     2  2.96000e+00  6.12000e+00 -2.66378e+01
+      1367  1367     2 -5.30005e+00  9.71000e+00 -1.68678e+01
+      1368  1368     2  9.84000e+00 -3.46015e+00 -1.09178e+01
+      1369  1369     2  3.99000e+00  4.59000e+00 -2.89778e+01
+      1370  1370     2  9.78000e+00  1.10400e+01 -3.14178e+01
+      1371  1371     2  1.03500e+01 -5.34015e+00 -1.44278e+01
+      1372  1372     2 -3.43005e+00 -9.17015e+00 -2.84178e+01
+      1373  1373     2  4.45000e+00 -3.71015e+00 -1.52778e+01
+      1374  1374     2  1.57000e+00 -7.99015e+00 -2.61278e+01
+      1375  1375     2  5.46000e+00 -2.57015e+00 -4.72978e+01
+      1376  1376     2 -1.14501e+01  1.47000e+00 -6.54785e+00
+      1377  1377     2  6.75000e+00 -5.59015e+00 -4.47678e+01
+      1378  1378     2 -5.04005e+00 -1.10502e+01 -2.49178e+01
+      1379  1379     2 -1.02401e+01 -9.00150e-01 -2.25278e+01
+      1380  1380     2  4.23000e+00 -7.94015e+00 -2.07378e+01
+
diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.in b/examples/USER/misc/local_density/benzene_water/benzene_water.in
new file mode 100644
index 0000000000..01fb3f27e5
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/benzene_water.in
@@ -0,0 +1,62 @@
+# LAMMPS input file for 26.5% benzene mole fraction solution
+# with 380 benzene and 1000 water molecules,
+# using all possible local density potentials
+# between benzene and water
+#
+# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara
+#
+# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693
+
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p 
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       benzene_water.data
+velocity        all create  3.0000e+02 16611 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1    table          benzene_water.pair.table      PairBB
+pair_coeff          1     2    table          benzene_water.pair.table      PairWW
+pair_coeff          2     2    table          benzene_water.pair.table      PairBW
+pair_coeff          *     *    local/density  benzene_water.localdensity.table
+
+# Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+# Thermostat & time integration
+timestep        2.0 
+thermo          100
+thermo_style    custom temp ke pe etotal ebond eangle edihed evdwl
+
+# Minimization
+minimize        1.e-4 0.0 10000 10000
+
+# Set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 81890
+
+# Equilibration (for realistic results, run for 5000000 steps)
+reset_timestep  0
+run             5000
+
+# Turn off recentering during production phase
+unfix recentering
+
+# Setup trajectory output
+dump            myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element B W
+dump_modify     myDump sort id
+
+# Production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+run             1000             
+
+
diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table b/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table
new file mode 100644
index 0000000000..b0d63dbbbf
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table
@@ -0,0 +1,2024 @@
+# local density potentials: (B,B), (W,W), (B,W), (W,B)
+
+4 500
+
+ 6.5000000e+00  7.5000000e+00
+1
+1
+ 0.0000000e+00  2.0000000e+01  4.0080160e-02
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
+ 1.5200000e+00
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diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.pair.table b/examples/USER/misc/local_density/benzene_water/benzene_water.pair.table
new file mode 100644
index 0000000000..348bccfa0e
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/benzene_water.pair.table
@@ -0,0 +1,2024 @@
+
+PairBB
+N 500 R  2.00000e-02  1.32500e+01
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+457 9.1383e+00  0.0000e+00  0.0000e+00 
+458 9.1583e+00  0.0000e+00  0.0000e+00 
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+460 9.1984e+00  0.0000e+00  0.0000e+00 
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+494 9.8798e+00  0.0000e+00  0.0000e+00 
+495 9.8998e+00  0.0000e+00  0.0000e+00 
+496 9.9198e+00  0.0000e+00  0.0000e+00 
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+498 9.9599e+00  0.0000e+00  0.0000e+00 
+499 9.9800e+00  0.0000e+00  0.0000e+00 
+500 1.0000e+01  0.0000e+00  0.0000e+00 
+
+
diff --git a/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1 b/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1
new file mode 100644
index 0000000000..928906edbd
--- /dev/null
+++ b/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1
@@ -0,0 +1,267 @@
+LAMMPS (7 Aug 2019)
+# LAMMPS input file for 26.5% benzene mole fraction solution
+# with 380 benzene and 1000 water molecules,
+# using all possible local density potentials
+# between benzene and water
+#
+# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara
+#
+# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693
+
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       benzene_water.data
+  orthogonal box = (-12.865 -12.865 -64.829) to (12.865 12.865 64.829)
+  1 by 1 by 8 MPI processor grid
+  reading atoms ...
+  1380 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000566959 secs
+  read_data CPU = 0.00661397 secs
+velocity        all create  3.0000e+02 16611 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1    table          benzene_water.pair.table      PairBB
+WARNING: 33 of 500 force values in table are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (../pair_table.cpp:483)
+WARNING: 150 of 500 distance values in table with relative error
+  over 1e-06 to re-computed values (../pair_table.cpp:492)
+pair_coeff          1     2    table          benzene_water.pair.table      PairWW
+WARNING: 61 of 500 force values in table are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (../pair_table.cpp:483)
+WARNING: 90 of 500 distance values in table with relative error
+  over 1e-06 to re-computed values (../pair_table.cpp:492)
+pair_coeff          2     2    table          benzene_water.pair.table      PairBW
+WARNING: 108 of 500 force values in table are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (../pair_table.cpp:483)
+WARNING: 135 of 500 distance values in table with relative error
+  over 1e-06 to re-computed values (../pair_table.cpp:492)
+pair_coeff          *     *    local/density  benzene_water.localdensity.table
+
+# Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+# Thermostat & time integration
+timestep        2.0
+thermo          100
+thermo_style    custom temp ke pe etotal ebond eangle edihed evdwl
+
+# Minimization
+minimize        1.e-4 0.0 10000 10000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 15.25
+  ghost atom cutoff = 15.25
+  binsize = 7.625, bins = 4 4 18
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) pair local/density, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 8.061 | 8.32 | 8.674 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+         300    1233.1611    4162.3053    5395.4665            0            0            0    4162.3053 
+         300    1233.1611     2275.526    3508.6871            0            0            0     2275.526 
+Loop time of 0.352822 on 8 procs for 40 steps with 1380 atoms
+
+71.3% CPU use with 8 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = linesearch alpha is zero
+  Energy initial, next-to-last, final = 
+         4162.30533361      2208.86525108      2275.52597861
+  Force two-norm initial, final = 259.364 69.3915
+  Force max component initial, final = 22.2077 8.31436
+  Final line search alpha, max atom move = 2.90022e-12 2.41135e-11
+  Iterations, force evaluations = 40 110
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.053192   | 0.23903    | 0.32779    |  17.2 | 67.75
+Bond    | 9.0599e-06 | 1.6302e-05 | 2.5272e-05 |   0.0 |  0.00
+Neigh   | 0.00044513 | 0.0023614  | 0.0063851  |   5.1 |  0.67
+Comm    | 0.015469   | 0.090432   | 0.20295    |  20.0 | 25.63
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.02098    |            |       |  5.95
+
+Nlocal:    172.5 ave 348 max 72 min
+Histogram: 5 0 0 0 0 0 0 0 1 2
+Nghost:    2193.62 ave 4352 max 932 min
+Histogram: 3 0 0 2 0 0 2 0 0 1
+Neighs:    9700.5 ave 20535 max 3685 min
+Histogram: 5 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 77604
+Ave neighs/atom = 56.2348
+Ave special neighs/atom = 0
+Neighbor list builds = 2
+Dangerous builds = 0
+
+# Set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 81890
+
+# Equilibration (for realistic results, run for 5000000 steps)
+reset_timestep  0
+run             5000
+WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131)
+Per MPI rank memory allocation (min/avg/max) = 6.936 | 7.195 | 7.552 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+         300    1233.1611    2866.9109    4100.0721            0            0            0    2866.9109 
+   273.33541    1123.5553    3983.2007     5106.756            0            0            0    3983.2007 
+   293.68078    1207.1857    3319.6601    4526.8458            0            0            0    3319.6601 
+   314.21462    1291.5908    3389.2178    4680.8086            0            0            0    3389.2178 
+   323.77563    1330.8917    3332.9828    4663.8745            0            0            0    3332.9828 
+    302.5902    1243.8082    3461.7692    4705.5774            0            0            0    3461.7692 
+   295.39324    1214.2249    3411.5727    4625.7976            0            0            0    3411.5727 
+   320.52341    1317.5234    3453.1931    4770.7164            0            0            0    3453.1931 
+   312.00777    1282.5195    3403.3443    4685.8638            0            0            0    3403.3443 
+   307.96774    1265.9128    3429.7809    4695.6937            0            0            0    3429.7809 
+   294.75922    1211.6187    3388.8404    4600.4591            0            0            0    3388.8404 
+   311.24567    1279.3869    3514.9603    4794.3472            0            0            0    3514.9603 
+    306.6152    1260.3531    3447.2011    4707.5542            0            0            0    3447.2011 
+   305.23306    1254.6718    3375.5092     4630.181            0            0            0    3375.5092 
+   321.62889    1322.0675    3460.2581    4782.3256            0            0            0    3460.2581 
+   316.37725    1300.4804    3437.0312    4737.5116            0            0            0    3437.0312 
+   322.90522    1327.3139    3389.1262      4716.44            0            0            0    3389.1262 
+   307.57893    1264.3146    3359.8491    4624.1637            0            0            0    3359.8491 
+   302.22607    1242.3115    3406.1711    4648.4826            0            0            0    3406.1711 
+   302.73997    1244.4239    3220.2582    4464.6821            0            0            0    3220.2582 
+   303.66194    1248.2137    3318.4629    4566.6765            0            0            0    3318.4629 
+   308.73862    1269.0815    3369.5894     4638.671            0            0            0    3369.5894 
+   315.60294    1297.2976    3411.2405    4708.5381            0            0            0    3411.2405 
+    310.0113    1274.3129    3360.1054    4634.4183            0            0            0    3360.1054 
+   302.36229    1242.8714    3326.9845    4569.8559            0            0            0    3326.9845 
+   317.78659    1306.2735    3355.4976    4661.7711            0            0            0    3355.4976 
+   302.50479    1243.4571    3317.6846    4561.1417            0            0            0    3317.6846 
+   304.29249    1250.8056    3423.5068    4674.3124            0            0            0    3423.5068 
+   305.99948    1257.8222    3432.9395    4690.7617            0            0            0    3432.9395 
+   309.93363    1273.9937     3393.657    4667.6506            0            0            0     3393.657 
+   316.14884    1299.5415    3463.0636    4762.6051            0            0            0    3463.0636 
+   300.38817    1234.7567    3309.2495    4544.0062            0            0            0    3309.2495 
+   311.05735    1278.6128    3304.4418    4583.0546            0            0            0    3304.4418 
+   311.11872     1278.865    3291.1891    4570.0542            0            0            0    3291.1891 
+   315.74338    1297.8749    3341.3063    4639.1812            0            0            0    3341.3063 
+    297.5658    1223.1552    3316.3862    4539.5414            0            0            0    3316.3862 
+   311.79033    1281.6257    3357.4556    4639.0813            0            0            0    3357.4556 
+   310.93666    1278.1167    3414.7694    4692.8861            0            0            0    3414.7694 
+   307.37298     1263.468    3337.3889    4600.8569            0            0            0    3337.3889 
+   298.84185    1228.4005    3329.6173    4558.0178            0            0            0    3329.6173 
+   310.54684    1276.5143    3351.0852    4627.5995            0            0            0    3351.0852 
+    300.0871    1233.5191    3302.2315    4535.7506            0            0            0    3302.2315 
+   304.69078    1252.4427    3324.2508    4576.6935            0            0            0    3324.2508 
+   313.50714    1288.6827    3330.4088    4619.0915            0            0            0    3330.4088 
+   329.80018    1355.6559      3301.86    4657.5159            0            0            0      3301.86 
+   304.57609    1251.9713    3365.2938    4617.2652            0            0            0    3365.2938 
+   308.73584    1269.0701    3344.4155    4613.4856            0            0            0    3344.4155 
+   306.90951    1261.5629    3304.4698    4566.0327            0            0            0    3304.4698 
+   308.85761    1269.5707    3392.1511    4661.7218            0            0            0    3392.1511 
+   302.78788    1244.6208    3317.0849    4561.7057            0            0            0    3317.0849 
+   321.68092    1322.2813    3321.5755    4643.8568            0            0            0    3321.5755 
+Loop time of 16.3061 on 8 procs for 5000 steps with 1380 atoms
+
+Performance: 52.986 ns/day, 0.453 hours/ns, 306.634 timesteps/s
+69.6% CPU use with 8 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.1872     | 10.542     | 14.607     | 116.7 | 64.65
+Bond    | 0.00044084 | 0.00069669 | 0.00095081 |   0.0 |  0.00
+Neigh   | 0.026948   | 0.15225    | 0.44344    |  42.0 |  0.93
+Comm    | 0.63452    | 4.2953     | 9.49       | 133.9 | 26.34
+Output  | 0.0016391  | 0.012378   | 0.050919   |  13.9 |  0.08
+Modify  | 0.45894    | 1.2107     | 4.4629     | 116.4 |  7.42
+Other   |            | 0.09292    |            |       |  0.57
+
+Nlocal:    172.5 ave 380 max 70 min
+Histogram: 5 0 0 0 0 0 0 1 1 1
+Nghost:    2213 ave 4440 max 903 min
+Histogram: 3 0 0 2 0 0 2 0 0 1
+Neighs:    10042.5 ave 24051 max 3500 min
+Histogram: 5 0 0 0 0 0 0 1 1 1
+
+Total # of neighbors = 80340
+Ave neighs/atom = 58.2174
+Ave special neighs/atom = 0
+Neighbor list builds = 123
+Dangerous builds = 1
+
+# Turn off recentering during production phase
+unfix recentering
+
+# Setup trajectory output
+dump            myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element B W
+dump_modify     myDump sort id
+
+# Production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+run             1000
+Per MPI rank memory allocation (min/avg/max) = 8.232 | 8.492 | 8.851 Mbytes
+Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl 
+   321.68092    1322.2813    3784.0834    5106.3647            0            0            0    3784.0834 
+   310.59763    1276.7231    3318.3283    4595.0513            0            0            0    3318.3283 
+   303.39445    1247.1141    3324.1191    4571.2332            0            0            0    3324.1191 
+   311.37275    1279.9092    3305.0901    4584.9993            0            0            0    3305.0901 
+   311.29071     1279.572     3248.216     4527.788            0            0            0     3248.216 
+   314.53456     1292.906    3283.4563    4576.3623            0            0            0    3283.4563 
+   316.52595    1301.0916    3258.9171    4560.0087            0            0            0    3258.9171 
+   318.92447    1310.9509    3235.6256    4546.5765            0            0            0    3235.6256 
+   311.79212    1281.6331     3308.099    4589.7321            0            0            0     3308.099 
+   305.52477    1255.8709    3267.6907    4523.5616            0            0            0    3267.6907 
+   301.07457    1237.5782    3206.3997    4443.9779            0            0            0    3206.3997 
+Loop time of 4.44139 on 8 procs for 1000 steps with 1380 atoms
+
+Performance: 38.907 ns/day, 0.617 hours/ns, 225.155 timesteps/s
+60.8% CPU use with 8 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.656      | 2.5078     | 3.5775     |  57.7 | 56.46
+Bond    | 0.00013375 | 0.0001854  | 0.0002377  |   0.0 |  0.00
+Neigh   | 0.0048757  | 0.029188   | 0.090432   |  18.9 |  0.66
+Comm    | 0.51836    | 1.4427     | 2.6285     |  56.9 | 32.48
+Output  | 0.083084   | 0.089199   | 0.10333    |   2.3 |  2.01
+Modify  | 0.0087376  | 0.019705   | 0.038437   |   8.4 |  0.44
+Other   |            | 0.3526     |            |       |  7.94
+
+Nlocal:    172.5 ave 388 max 69 min
+Histogram: 5 0 0 0 0 0 0 2 0 1
+Nghost:    2207.88 ave 4429 max 896 min
+Histogram: 3 0 0 2 0 0 2 0 0 1
+Neighs:    10094.1 ave 24847 max 3403 min
+Histogram: 5 0 0 0 0 0 1 1 0 1
+
+Total # of neighbors = 80753
+Ave neighs/atom = 58.5167
+Ave special neighs/atom = 0
+Neighbor list builds = 23
+Dangerous builds = 0
+
+
+Total wall time: 0:00:21
diff --git a/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1 b/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1
new file mode 100644
index 0000000000..618e994946
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1
@@ -0,0 +1,226 @@
+LAMMPS (7 Aug 2019)
+# LAMMPS input file for 50.0% methanol mole fraction solution
+# with 2500 methanol molecules in implicit water.
+#
+#
+# Author: David Rosenberger, van der Vegt Group, TU Darmstadt
+#
+# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019)
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       methanol_implicit_water.data
+  orthogonal box = (-31.123 -31.123 -31.123) to (31.123 31.123 31.123)
+  2 by 2 by 2 MPI processor grid
+  reading atoms ...
+  2500 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.00063014 secs
+  read_data CPU = 0.00599909 secs
+velocity        all create  3.0000e+02 12142 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1 table         methanol_implicit_water.pair.table PairMM
+WARNING: 93 of 500 force values in table are inconsistent with -dE/dr.
+  Should only be flagged at inflection points (../pair_table.cpp:483)
+WARNING: 254 of 500 distance values in table with relative error
+  over 1e-06 to re-computed values (../pair_table.cpp:492)
+pair_coeff          *     * local/density methanol_implicit_water.localdensity.table
+
+
+
+
+#Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+#Thermostat & time integration
+timestep        1.0
+thermo          100
+thermo_style    custom etotal ke pe temp evdwl
+
+#minimization
+minimize        1.e-4 0.0 1000 1000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17
+  ghost atom cutoff = 17
+  binsize = 8.5, bins = 8 8 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair table, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) pair local/density, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.412 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   1470.3564    2234.7133   -764.35689          300   -764.35689 
+   46.496766    2234.7133   -2188.2165          300   -2188.2165 
+   7.9030246    2234.7133   -2226.8103          300   -2226.8103 
+Loop time of 0.463996 on 8 procs for 121 steps with 2500 atoms
+
+91.4% CPU use with 8 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = linesearch alpha is zero
+  Energy initial, next-to-last, final = 
+        -764.356892369     -2227.85589084     -2226.81026984
+  Force two-norm initial, final = 134.911 3.83896
+  Force max component initial, final = 14.1117 1.07422
+  Final line search alpha, max atom move = 5.06747e-10 5.44356e-10
+  Iterations, force evaluations = 121 154
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.41442    | 0.41976    | 0.42434    |   0.5 | 90.47
+Bond    | 1.1683e-05 | 2.0713e-05 | 3.5048e-05 |   0.0 |  0.00
+Neigh   | 0.0084722  | 0.0090862  | 0.010038   |   0.5 |  1.96
+Comm    | 0.022712   | 0.028157   | 0.034072   |   1.9 |  6.07
+Output  | 3.1948e-05 | 3.6925e-05 | 6.6996e-05 |   0.0 |  0.01
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.006937   |            |       |  1.50
+
+Nlocal:    312.5 ave 333 max 299 min
+Histogram: 2 2 0 0 1 0 2 0 0 1
+Nghost:    2546 ave 2580 max 2517 min
+Histogram: 1 1 0 3 0 1 0 0 0 2
+Neighs:    33215.4 ave 37251 max 29183 min
+Histogram: 1 0 0 1 2 2 0 1 0 1
+
+Total # of neighbors = 265723
+Ave neighs/atom = 106.289
+Ave special neighs/atom = 0
+Neighbor list builds = 6
+Dangerous builds = 0
+
+#set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 59915
+
+#Equilibration (for realistic results, run for 2000000  steps)
+reset_timestep  0
+thermo          200
+thermo_style    custom etotal ke pe temp evdwl
+
+#run equilibration
+run             2000
+WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131)
+Per MPI rank memory allocation (min/avg/max) = 6.286 | 6.286 | 6.287 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   177.26822    2234.7133   -2057.4451          300   -2057.4451 
+   736.24287    2151.2608   -1415.0179    288.79688   -1415.0179 
+   963.07617    2090.6433   -1127.5671    280.65926   -1127.5671 
+   1148.9049    2173.1327   -1024.2279    291.73309   -1024.2279 
+   1303.6409    2279.8586   -976.21767    306.06055   -976.21767 
+     1355.42    2281.0383   -925.61826    306.21892   -925.61826 
+   1394.5206    2276.2093   -881.68863    305.57064   -881.68863 
+   1346.9764    2215.2973   -868.32091     297.3935   -868.32091 
+   1381.3654    2248.8061   -867.44063    301.89189   -867.44063 
+   1315.8059    2189.3193   -873.51332    293.90606   -873.51332 
+   1314.4456    2209.7431   -895.29752    296.64787   -895.29752 
+Loop time of 6.38989 on 8 procs for 2000 steps with 2500 atoms
+
+Performance: 27.043 ns/day, 0.887 hours/ns, 312.994 timesteps/s
+80.5% CPU use with 8 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.2693     | 5.3572     | 5.457      |   2.1 | 83.84
+Bond    | 0.00028825 | 0.00033835 | 0.00039148 |   0.0 |  0.01
+Neigh   | 0.0296     | 0.032337   | 0.035071   |   0.9 |  0.51
+Comm    | 0.64679    | 0.73397    | 0.80847    |   5.2 | 11.49
+Output  | 0.00033498 | 0.00051582 | 0.0015228  |   0.0 |  0.01
+Modify  | 0.16395    | 0.18919    | 0.21056    |   3.9 |  2.96
+Other   |            | 0.07636    |            |       |  1.19
+
+Nlocal:    312.5 ave 337 max 295 min
+Histogram: 2 2 0 1 0 0 0 1 1 1
+Nghost:    2551.62 ave 2582 max 2525 min
+Histogram: 2 1 0 0 1 1 1 0 1 1
+Neighs:    33241.8 ave 37659 max 29705 min
+Histogram: 2 0 0 2 2 0 0 0 1 1
+
+Total # of neighbors = 265934
+Ave neighs/atom = 106.374
+Ave special neighs/atom = 0
+Neighbor list builds = 21
+Dangerous builds = 0
+
+#turn off recentering during production run
+unfix recentering
+
+
+#setup trajectory output
+dump            myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element M
+dump_modify     myDump sort id
+
+#run production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+thermo          1000
+thermo_style    custom etotal ke pe temp  evdwl
+run             10000
+Per MPI rank memory allocation (min/avg/max) = 7.588 | 7.589 | 7.589 Mbytes
+TotEng KinEng PotEng Temp E_vdwl 
+   1442.5428    2209.7431   -767.20027    296.64787   -767.20027 
+   1391.8624    2262.6889   -870.82656     303.7556   -870.82656 
+    1375.914    2244.6176    -868.7036     301.3296    -868.7036 
+   1345.9064    2227.2324   -881.32599    298.99573   -881.32599 
+   1379.2334    2278.1156   -898.88222    305.82657   -898.88222 
+   1389.7928    2255.8062   -866.01341    302.83163   -866.01341 
+   1380.4549    2258.2108   -877.75582    303.15443   -877.75582 
+   1380.8489    2256.9432   -876.09428    302.98426   -876.09428 
+   1326.5151    2225.7408   -899.22577    298.79549   -899.22577 
+   1376.6025    2253.0128   -876.41028    302.45662   -876.41028 
+   1331.0008    2218.1033   -887.10258    297.77019   -887.10258 
+Loop time of 25.4591 on 8 procs for 10000 steps with 2500 atoms
+
+Performance: 33.937 ns/day, 0.707 hours/ns, 392.787 timesteps/s
+89.3% CPU use with 8 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 21.635     | 21.916     | 22.237     |   3.9 | 86.08
+Bond    | 0.0011308  | 0.0013149  | 0.0016932  |   0.5 |  0.01
+Neigh   | 0.14593    | 0.15675    | 0.16667    |   1.9 |  0.62
+Comm    | 1.3789     | 1.7502     | 1.9558     |  13.7 |  6.87
+Output  | 0.34664    | 0.82927    | 1.2013     |  32.8 |  3.26
+Modify  | 0.24904    | 0.25842    | 0.26907    |   1.2 |  1.02
+Other   |            | 0.5475     |            |       |  2.15
+
+Nlocal:    312.5 ave 327 max 298 min
+Histogram: 2 0 0 1 1 0 1 1 1 1
+Nghost:    2575 ave 2601 max 2559 min
+Histogram: 2 0 3 1 0 0 0 0 1 1
+Neighs:    33223.2 ave 35920 max 30303 min
+Histogram: 1 1 1 1 0 1 0 0 0 3
+
+Total # of neighbors = 265786
+Ave neighs/atom = 106.314
+Ave special neighs/atom = 0
+Neighbor list builds = 103
+Dangerous builds = 0
+
+
+Total wall time: 0:00:32
diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data
new file mode 100644
index 0000000000..1dd9eccc7c
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data
@@ -0,0 +1,2525 @@
+LAMMPS Description
+
+        2500  atoms
+           0  bonds
+           0  angles
+           0  dihedrals
+           0  impropers
+
+           1  atom types
+           0  bond types
+           0  angle types
+           0  dihedral types
+           0  improper types
+       
+-3.1123e+01  3.1123e+01 xlo xhi
+-3.1123e+01  3.1123e+01 ylo yhi
+-3.1123e+01  3.1123e+01 zlo zhi
+
+Masses
+
+  1     32.0000
+
+Atoms
+
+         1     1     1 -1.20055e+01  1.00800e+01  5.26000e+00
+         2     2     1 -5.60545e+00  2.34700e+01  3.10400e+01
+         3     3     1  1.33900e+01  1.50700e+01 -1.56654e+01
+         4     4     1 -3.57545e+00 -1.71754e+01 -7.17545e+00
+         5     5     1  1.09000e+01  1.67100e+01 -2.57554e+01
+         6     6     1  1.96400e+01 -6.07545e+00 -2.72454e+01
+         7     7     1 -7.56545e+00 -1.92354e+01 -2.37154e+01
+         8     8     1 -5.72545e+00 -2.45654e+01 -2.34154e+01
+         9     9     1 -1.71655e+01  2.46700e+01  1.76300e+01
+        10    10     1  8.06000e+00  4.73000e+00 -7.34545e+00
+        11    11     1  2.32300e+01 -2.01054e+01  1.78600e+01
+        12    12     1 -2.05955e+01  1.44500e+01 -6.35545e+00
+        13    13     1  1.80700e+01  2.19800e+01 -4.22545e+00
+        14    14     1 -1.26355e+01 -2.92545e+00 -2.09154e+01
+        15    15     1 -2.05255e+01 -2.12254e+01 -2.21454e+01
+        16    16     1  6.69000e+00  2.60700e+01  1.22700e+01
+        17    17     1  1.08600e+01 -2.00054e+01 -2.82854e+01
+        18    18     1 -1.89255e+01  3.30000e-01  1.15200e+01
+        19    19     1  1.85400e+01  1.31900e+01 -7.98545e+00
+        20    20     1 -1.49055e+01  1.45900e+01 -2.19354e+01
+        21    21     1  1.91400e+01 -2.43054e+01 -2.54454e+01
+        22    22     1  1.04200e+01 -2.94954e+01 -2.95654e+01
+        23    23     1 -7.37545e+00  2.08500e+01  2.58700e+01
+        24    24     1  1.25600e+01  2.80000e-01 -1.38054e+01
+        25    25     1 -2.11055e+01  1.01500e+01  3.10000e+01
+        26    26     1  2.78800e+01 -1.10254e+01  1.86300e+01
+        27    27     1  2.17000e+00 -3.01454e+01  1.67700e+01
+        28    28     1  2.76700e+01  1.44600e+01 -1.37954e+01
+        29    29     1  2.15200e+01 -3.45545e+00  4.45000e+00
+        30    30     1 -8.15545e+00  1.89500e+01 -2.73954e+01
+        31    31     1 -5.89545e+00 -1.45954e+01  2.62100e+01
+        32    32     1  2.29600e+01 -1.23154e+01  2.91800e+01
+        33    33     1  4.87000e+00 -2.65754e+01  8.54000e+00
+        34    34     1  1.93000e+00 -1.43554e+01  1.85200e+01
+        35    35     1 -2.78355e+01 -2.84754e+01 -2.38454e+01
+        36    36     1  3.08000e+00 -2.54354e+01  1.99500e+01
+        37    37     1  2.12700e+01 -6.71545e+00  1.28000e+00
+        38    38     1 -3.45545e+00 -2.41754e+01  1.49600e+01
+        39    39     1  2.54700e+01  1.63000e+01  6.99000e+00
+        40    40     1 -1.80855e+01  2.44800e+01  4.97000e+00
+        41    41     1  1.28400e+01 -1.15446e-01 -2.87954e+01
+        42    42     1 -7.86545e+00  2.17000e+00  1.67100e+01
+        43    43     1  2.42300e+01 -8.29545e+00  2.04200e+01
+        44    44     1 -4.35545e+00  4.68000e+00  2.66200e+01
+        45    45     1 -1.53655e+01 -1.15154e+01  1.35000e+00
+        46    46     1 -2.67255e+01 -2.33054e+01 -3.01254e+01
+        47    47     1  1.13800e+01 -3.05554e+01 -2.18054e+01
+        48    48     1  2.05100e+01  1.55100e+01 -6.31545e+00
+        49    49     1 -7.45545e+00  2.28000e+00 -2.04754e+01
+        50    50     1 -6.11545e+00  2.97900e+01 -2.21154e+01
+        51    51     1 -1.21355e+01  2.64200e+01  1.95100e+01
+        52    52     1  1.78800e+01  1.04000e+00  2.19500e+01
+        53    53     1 -1.64755e+01  1.01300e+01  1.40700e+01
+        54    54     1 -1.92955e+01 -2.53654e+01 -2.21754e+01
+        55    55     1  2.55800e+01 -2.55154e+01  3.60000e-01
+        56    56     1  1.79800e+01  1.51100e+01  2.99700e+01
+        57    57     1  2.65400e+01  2.17200e+01  2.76100e+01
+        58    58     1 -3.43545e+00  9.65000e+00  2.66700e+01
+        59    59     1 -1.77455e+01  3.02400e+01  1.95100e+01
+        60    60     1  2.93400e+01  3.01500e+01 -7.77545e+00
+        61    61     1  1.95600e+01 -1.14354e+01 -2.76154e+01
+        62    62     1  2.69600e+01 -1.91054e+01  1.92300e+01
+        63    63     1 -2.29855e+01  1.28800e+01  2.24600e+01
+        64    64     1  2.91000e+01 -9.55446e-01  1.35600e+01
+        65    65     1  2.06800e+01 -1.73545e+00 -1.27454e+01
+        66    66     1 -5.86545e+00 -1.14854e+01  1.16000e+01
+        67    67     1  2.67700e+01 -2.98654e+01 -1.12545e+00
+        68    68     1 -1.23655e+01 -2.27554e+01 -2.15654e+01
+        69    69     1 -4.60545e+00  2.12800e+01 -7.00000e-02
+        70    70     1 -5.55450e-01 -7.06545e+00  1.73000e+01
+        71    71     1 -5.79545e+00 -1.63354e+01 -2.29654e+01
+        72    72     1  4.00000e-02  1.56000e+00  1.93200e+01
+        73    73     1  3.02400e+01 -1.67854e+01 -2.48154e+01
+        74    74     1 -3.09355e+01  1.86700e+01 -1.22454e+01
+        75    75     1 -1.19955e+01 -8.34545e+00  2.04400e+01
+        76    76     1  3.89000e+00 -2.16854e+01  1.56300e+01
+        77    77     1  2.14900e+01 -1.14254e+01  8.10000e-01
+        78    78     1  2.74400e+01  1.13900e+01 -2.49545e+00
+        79    79     1 -2.99545e+00 -1.55154e+01 -1.94554e+01
+        80    80     1  2.07000e+00  9.21000e+00 -1.05154e+01
+        81    81     1  6.50000e-01  2.59100e+01 -2.39854e+01
+        82    82     1 -1.04255e+01  1.96100e+01  8.64000e+00
+        83    83     1  8.40000e+00 -1.56954e+01  8.10000e-01
+        84    84     1  7.39000e+00 -2.82254e+01 -4.90545e+00
+        85    85     1  1.14500e+01 -1.95054e+01 -7.24545e+00
+        86    86     1  2.47300e+01 -4.21545e+00 -1.81254e+01
+        87    87     1  1.06900e+01  1.46200e+01 -1.34754e+01
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+      2443  2443     1 -2.33855e+01  2.21600e+01 -2.41954e+01
+      2444  2444     1  1.70000e+00 -2.10454e+01  9.08000e+00
+      2445  2445     1  5.41000e+00  3.10100e+01  2.12800e+01
+      2446  2446     1 -1.89545e+00 -2.22454e+01 -2.46154e+01
+      2447  2447     1 -2.23855e+01  1.60600e+01 -1.73054e+01
+      2448  2448     1  0.00000e+00  1.14000e+01  8.34000e+00
+      2449  2449     1 -2.38055e+01  1.22900e+01 -1.24254e+01
+      2450  2450     1 -9.13545e+00  2.80100e+01 -8.04545e+00
+      2451  2451     1 -2.53955e+01  5.66000e+00 -9.85545e+00
+      2452  2452     1  1.24000e+00 -1.46454e+01  1.38000e+01
+      2453  2453     1  1.55800e+01 -1.92054e+01 -6.92545e+00
+      2454  2454     1 -2.39055e+01  2.14500e+01  9.28000e+00
+      2455  2455     1  9.10000e+00 -2.29654e+01 -2.76054e+01
+      2456  2456     1  1.47400e+01 -1.52654e+01 -5.68545e+00
+      2457  2457     1  2.52000e+01 -2.98754e+01 -3.01254e+01
+      2458  2458     1 -5.72545e+00  1.19700e+01  1.52700e+01
+      2459  2459     1 -2.35855e+01  1.24400e+01 -1.93554e+01
+      2460  2460     1 -2.15655e+01 -1.56254e+01  1.42700e+01
+      2461  2461     1  1.30000e+00  8.94000e+00 -1.39054e+01
+      2462  2462     1  2.11000e+00  2.45800e+01 -6.85445e-01
+      2463  2463     1 -1.42255e+01 -1.86154e+01 -8.55445e-01
+      2464  2464     1 -2.48955e+01 -2.38154e+01 -1.70054e+01
+      2465  2465     1  1.53500e+01 -3.53545e+00  1.22400e+01
+      2466  2466     1 -1.49055e+01  3.45000e+00 -2.90454e+01
+      2467  2467     1 -1.21545e+00 -3.08154e+01  9.53000e+00
+      2468  2468     1 -2.10855e+01  1.01900e+01 -2.01354e+01
+      2469  2469     1 -1.79155e+01 -1.39654e+01 -2.76854e+01
+      2470  2470     1 -2.26855e+01  2.89000e+00 -1.96254e+01
+      2471  2471     1 -2.71655e+01 -1.89354e+01  1.59700e+01
+      2472  2472     1  4.56000e+00  1.10000e-01  2.60200e+01
+      2473  2473     1  1.43100e+01 -1.03854e+01  1.00700e+01
+      2474  2474     1 -2.18755e+01  2.62700e+01 -3.00554e+01
+      2475  2475     1  2.33700e+01 -2.06454e+01 -4.30545e+00
+      2476  2476     1  7.68000e+00  5.30000e-01  1.42800e+01
+      2477  2477     1  9.41000e+00  4.83000e+00 -1.61654e+01
+      2478  2478     1  1.92100e+01  6.84000e+00  6.71000e+00
+      2479  2479     1  1.35600e+01 -2.63654e+01  2.47600e+01
+      2480  2480     1  6.48000e+00  5.47000e+00 -3.05754e+01
+      2481  2481     1  1.68800e+01 -1.59254e+01 -2.66554e+01
+      2482  2482     1  7.69000e+00  2.89600e+01 -1.85754e+01
+      2483  2483     1 -2.06055e+01  1.30400e+01 -2.26654e+01
+      2484  2484     1  7.78000e+00  1.75100e+01 -1.57754e+01
+      2485  2485     1  7.59000e+00 -9.68545e+00  3.03100e+01
+      2486  2486     1 -3.04655e+01 -2.75554e+01 -2.73554e+01
+      2487  2487     1 -2.33255e+01  2.94500e+01 -2.39954e+01
+      2488  2488     1  1.32100e+01  2.24900e+01  1.94500e+01
+      2489  2489     1  2.46500e+01 -2.09354e+01  6.67000e+00
+      2490  2490     1 -2.42555e+01  1.60800e+01  1.39400e+01
+      2491  2491     1 -2.91855e+01 -8.43545e+00  2.32500e+01
+      2492  2492     1  2.81900e+01  3.17000e+00  2.42000e+01
+      2493  2493     1 -2.47355e+01  1.11400e+01 -2.31454e+01
+      2494  2494     1 -2.98455e+01  6.67000e+00  2.34500e+01
+      2495  2495     1  1.05700e+01  4.19000e+00  2.24900e+01
+      2496  2496     1  2.57900e+01  7.07000e+00 -2.83454e+01
+      2497  2497     1 -5.55545e+00  1.41600e+01  2.53600e+01
+      2498  2498     1 -1.19855e+01 -2.52754e+01 -2.81154e+01
+      2499  2499     1  2.19000e+00 -3.04154e+01  2.90800e+01
+      2500  2500     1  5.98000e+00 -2.65154e+01 -5.44540e-03
+
diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.in b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.in
new file mode 100644
index 0000000000..ef92fbe655
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.in
@@ -0,0 +1,68 @@
+# LAMMPS input file for 50.0% methanol mole fraction solution
+# with 2500 methanol molecules in implicit water.
+# 
+#
+# Author: David Rosenberger, van der Vegt Group, TU Darmstadt
+#
+# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019)
+
+
+# Initialize simulation box
+dimension       3
+boundary        p p p 
+units           real
+atom_style      molecular
+
+# Set potential styles
+pair_style      hybrid/overlay table spline 500 local/density
+
+# Read molecule data and set initial velocities
+read_data       methanol_implicit_water.data 
+velocity        all create  3.0000e+02 12142 rot yes dist gaussian
+
+# Assign potentials
+pair_coeff          1     1 table         methanol_implicit_water.pair.table PairMM
+pair_coeff          *     * local/density methanol_implicit_water.localdensity.table
+
+
+
+
+#Recentering during minimization and equilibration
+fix recentering all recenter 0.0 0.0 0.0 units box
+
+#Thermostat & time integration
+timestep        1.0 
+thermo          100
+thermo_style    custom etotal ke pe temp evdwl
+
+#minimization
+minimize        1.e-4 0.0 1000 1000
+
+#set up integration parameters
+fix             timeintegration all nve
+fix             thermostat all langevin  3.0000e+02  3.0000e+02  1.0000e+02 59915
+
+#Equilibration (for realistic results, run for 2000000  steps)
+reset_timestep  0
+thermo          200
+thermo_style    custom etotal ke pe temp evdwl
+
+#run equilibration
+run             2000
+
+#turn off recentering during production run
+unfix recentering
+
+
+#setup trajectory output
+dump            myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element
+dump_modify     myDump element M
+dump_modify     myDump sort id
+
+#run production (for realistic results, run for 10000000 steps)
+reset_timestep  0
+thermo          1000
+thermo_style    custom etotal ke pe temp  evdwl
+run             10000
+
+
diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table
new file mode 100644
index 0000000000..b9b4a082bc
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table
@@ -0,0 +1,509 @@
+#LOCAL DENSITY POTENTIALS
+
+1 500
+
+ 5.3000000e+00  6.3000000e+00
+1
+1
+ 0.0000000e+00  2.6000000e+01  5.2104208e-02
+ 1.4810000e-01
+ 1.4810000e-01
+ 1.4810000e-01
+ 1.4810000e-01
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diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.pair.table b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.pair.table
new file mode 100644
index 0000000000..b74fe398e8
--- /dev/null
+++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.pair.table
@@ -0,0 +1,1012 @@
+
+PairMM
+N 500 R  2.00000e-02  1.50000e+01
+
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+496 9.9198e+00  0.0000e+00  0.0000e+00 
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+499 9.9800e+00  0.0000e+00  0.0000e+00 
+500 1.0000e+01  0.0000e+00  0.0000e+00 
+
+
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 442feedf87..3b96f3685d 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -84,6 +84,7 @@ pair_style lebedeva/z, Zbigniew Koziol (National Center for Nuclear Research), s
 pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
 pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13
 pair_style lj/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
+pair_style local/density, Tanmoy Sanyal (tanmoy dot 7989 at gmail.com) and M. Scott Shell (UCSB), and David Rosenberger (TU Darmstadt), 9 Sept 19
 pair_style kolmogorov/crespi/full, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18
 pair_style kolmogorov/crespi/z, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Feb 17
 pair_style meam/spline, Alexander Stukowski (LLNL), alex at stukowski.com, 1 Feb 12
diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp
new file mode 100644
index 0000000000..883075c80e
--- /dev/null
+++ b/src/USER-MISC/pair_local_density.cpp
@@ -0,0 +1,871 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors:
+   Tanmoy Sanyal, M.Scott Shell, UC Santa Barbara
+   David Rosenberger, TU Darmstadt
+------------------------------------------------------------------------- */
+
+#include "pair_local_density.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include <string>
+#include "atom.h"
+#include "force.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "error.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+
+/* ---------------------------------------------------------------------- */
+
+PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp)
+{
+  restartinfo = 0;
+  one_coeff = 1; 	
+  single_enable = 1;
+  
+  // stuff read from tabulated file
+  nLD = 0;
+  nrho = 0;
+  rho_min = NULL;
+  rho_max = NULL;
+  a = NULL;
+  b = NULL;
+  c0 = NULL;
+  c2 = NULL;
+  c4 = NULL;
+  c6 = NULL;
+  uppercut = NULL;
+  lowercut = NULL;
+  uppercutsq = NULL;
+  lowercutsq = NULL;
+  frho = NULL;
+  rho = NULL;
+  
+  // splined arrays
+  frho_spline = NULL;
+  
+  // per-atom arrays
+  nmax = 0;
+  fp = NULL;
+  localrho = NULL;  
+
+  // set comm size needed by this pair
+  comm_forward = 1;
+  comm_reverse = 1;
+}
+
+/* ----------------------------------------------------------------------
+   check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairLocalDensity::~PairLocalDensity()
+{
+
+  memory->destroy(localrho);
+  memory->destroy(fp);
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+  }
+
+  memory->destroy(frho_spline);
+  
+  memory->destroy(rho_min);  
+  memory->destroy(rho_max);
+  memory->destroy(delta_rho);	
+  memory->destroy(c0);
+  memory->destroy(c2);
+  memory->destroy(c4);
+  memory->destroy(c6);
+  memory->destroy(uppercut);
+  memory->destroy(lowercut);
+  memory->destroy(uppercutsq);
+  memory->destroy(lowercutsq);
+  memory->destroy(frho);
+  memory->destroy(rho);
+
+  memory->destroy(a);
+  memory->destroy(b);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLocalDensity::compute(int eflag, int vflag)
+{
+  
+  int i,j,ii,jj,m,k,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  double rsqinv, phi, uLD, dphi, evdwl,fpair;
+  double p, *coeff;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  phi = uLD = evdwl = fpair = rsqinv = 0.0;		
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
+
+  /* localrho = LD at each atom
+     fp = derivative of embedding energy at each atom for each LD potential
+     uLD = embedding energy of each atom due to each LD potential*/ 
+  
+  // grow LD and fp arrays if necessary
+  // need to be atom->nmax in length
+  
+  if (atom->nmax > nmax) {
+    memory->destroy(localrho);
+    memory->destroy(fp);
+    nmax = atom->nmax; 
+    memory->create(localrho, nLD, nmax, "pairLD:localrho");
+    memory->create(fp, nLD, nmax, "pairLD:fp");
+  }
+
+  double **x = atom->x; 
+  double **f = atom->f;
+  int *type = atom->type; 
+  int nlocal = atom->nlocal; 
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // zero out LD and fp
+
+  if (newton_pair) {
+    m = nlocal + atom->nghost;
+    for (k = 0; k < nLD; k++) { 
+        for (i = 0; i < m; i++)	{ 		
+            localrho[k][i] = 0.0;
+            fp[k][i] = 0.0;
+        }
+    }	
+  } 
+  else {
+    for (k = 0; k < nLD; k++){
+        for (i = 0; i < nlocal; i++) {
+            localrho[k][i] = 0.0;
+            fp[k][i] = 0.0;
+        }
+    }
+   }
+
+  // loop over neighs of central atoms and types of LDs
+  
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+   
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];	
+
+      // calculate distance-squared between i,j atom-types
+      
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;	
+      
+      // calculating LDs based on central and neigh filters
+
+      for (k = 0; k < nLD; k++) {
+        if (rsq < lowercutsq[k]) {
+             phi = 1.0;
+        }
+          else if (rsq > uppercutsq[k]) {
+             phi = 0.0;
+        }
+          else {
+             phi = c0[k] + rsq * (c2[k] + rsq * (c4[k] + c6[k]*rsq));
+        }
+        localrho[k][i] += (phi * b[k][jtype]); 
+        
+        /*checking for both i,j is necessary 
+        since a half neighbor list is processed.*/
+        
+        if (newton_pair || j<nlocal) {
+            localrho[k][j] += (phi * b[k][itype]); 
+        }
+      }
+    }	       
+  }
+
+  // communicate and sum LDs over all procs
+  if (newton_pair) comm->reverse_comm_pair(this);
+
+  // 
+
+  for (ii = 0; ii < inum; ii++) {	
+    i = ilist[ii];
+    itype = type[i];
+    uLD = 0.0;	
+
+    for (k = 0; k < nLD; k++) {
+
+        /*skip over this loop if the LD potential 
+          is not intendend for central atomtype <itype>*/
+        if (!(a[k][itype])) continue; 
+            
+        // linear extrapolation at rho_min and rho_max
+            
+        if (localrho[k][i] <= rho_min[k]) {
+            coeff = frho_spline[k][0];
+            fp[k][i] = coeff[2];
+            uLD +=  a[k][itype] * ( coeff[6] + fp[k][i]*(localrho[k][i] - rho_min[k]) );
+        }
+        else if (localrho[k][i] >= rho_max[k]) {
+            coeff = frho_spline[k][nrho-2];
+            fp[k][i] = coeff[0] + coeff[1]  + coeff[2];
+            uLD +=  a[k][itype] * ( (coeff[3] + coeff[4] + coeff[5] + coeff[6]) + fp[k][i]*(localrho[k][i] - rho_max[k]) );
+        }
+        else {
+            p = (localrho[k][i] - rho_min[k]) / delta_rho[k];
+            m = static_cast<int> (p);
+            m = MAX(0, MIN(m, nrho-2));
+            p -= m;
+            p = MIN(p, 1.0);
+            coeff = frho_spline[k][m];
+            fp[k][i] = (coeff[0]*p + coeff[1])*p + coeff[2];
+            uLD +=  a[k][itype] * (((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]);
+        }
+    }
+
+    if (eflag) {
+        if (eflag_global) eng_vdwl += uLD;
+        if (eflag_atom) eatom[i] += uLD;	
+    }
+ }
+
+  // communicate LD and fp to all procs
+
+  comm->forward_comm_pair(this);
+  
+  // compute forces on each atom
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];	
+      j &= NEIGHMASK;
+      jtype = type[j];
+
+      // calculate square of distance between i,j atoms
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+                
+      // calculate force between two atoms  
+      fpair = 0.0;
+      if (rsq < cutforcesq) {   // global cutoff check
+        rsqinv = 1.0/rsq;
+        for (k = 0; k < nLD; k++) {
+            if (rsq >= lowercutsq[k] && rsq < uppercutsq[k]) {
+               dphi = rsq * (2.0*c2[k] + rsq * (4.0*c4[k] + 6.0*c6[k]*rsq));
+               fpair += -(a[k][itype]*b[k][jtype]*fp[k][i] + a[k][jtype]*b[k][itype]*fp[k][j]) * dphi; 
+            }
+        }	
+        fpair *= rsqinv; 
+        
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+            f[j][0] -= delx*fpair;
+            f[j][1] -= dely*fpair;
+            f[j][2] -= delz*fpair;
+        }
+      
+      /*eng_vdwl has already been completely built, 
+        so no need to add anything here*/
+        
+      if (eflag) evdwl = 0.0;
+      
+      if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+
+    }
+  }
+  
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+ 
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::settings(int narg, char **arg)
+{
+  if (narg > 0) error->all(FLERR,"Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for all type pairs
+   read tabulated LD input file
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::coeff(int narg, char **arg)
+{
+  int i, j;
+  if (!allocated) allocate();
+
+  if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // parse LD file
+
+  parse_file(arg[2]);
+
+
+ // clear setflag since coeff() called once with I,J = * *
+
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++)
+      setflag[i][j] = 0;
+
+  // set setflag for all i,j type pairs
+
+  int count = 0;
+  for (i = 1; i <= atom->ntypes; i++) {
+    for (j = i; j <= atom->ntypes; j++) {
+        setflag[i][j] = 1;
+        count++;
+      }
+    }
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::init_style()
+{
+  // spline rho and frho arrays
+  // request half neighbor list
+
+  array2spline();
+  
+  // half neighbor request
+  neighbor->request(this);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLocalDensity::init_one(int i, int j)
+{
+  // single global cutoff = max of all uppercuts read in from LD file
+
+  cutmax = 0.0;
+  for (int k = 0; k < nLD; k++)
+    cutmax = MAX(cutmax,uppercut[k]);
+    
+  cutforcesq = cutmax*cutmax;
+
+  return cutmax;
+}
+
+
+/*--------------------------------------------------------------------------
+  pair_write functionality for this pair style that gives just a snap-shot 
+  of the LD potential without doing an actual MD run
+ ---------------------------------------------------------------------------*/
+
+double PairLocalDensity::single(int i, int j, int itype, int jtype, double rsq,
+                         double factor_coul, double factor_lj,
+                         double &fforce)
+{
+    int m, k, index;
+    double rsqinv, p, uLD;
+    double *coeff, **LD;
+    double dFdrho, phi, dphi;
+
+    uLD = dFdrho = dphi = 0.0;
+
+    memory->create(LD, nLD, 3, "pairLD:LD");
+    for (k = 0; k < nLD; k++) {
+        LD[k][1] = 0.0; // itype:- 1
+        LD[k][2] = 0.0; // jtype:- 2
+        }	
+
+    rsqinv = 1.0/rsq;
+    for (k = 0; k < nLD; k++) {
+        if (rsq < lowercutsq[k]) {
+             phi = 1.0;
+        }
+        else if (rsq > uppercutsq[k]) {
+             phi = 0.0;
+        }
+        else {
+             phi = c0[k] + rsq * (c2[k] + rsq * (c4[k] + c6[k]*rsq));
+        }
+        LD[k][1] += (phi * b[k][jtype]);
+        LD[k][2] += (phi * b[k][itype]);           
+    }
+
+    for (k = 0; k < nLD; k++) {
+        if (a[k][itype]) index = 1;
+        if (a[k][jtype]) index = 2;
+        
+        if (LD[k][index] <= rho_min[k]) {
+            coeff = frho_spline[k][0];
+            dFdrho = coeff[2];
+            uLD +=  a[k][itype] * ( coeff[6] + dFdrho*(LD[k][index] - rho_min[k]) );
+        }
+        else if (LD[k][index] >= rho_max[k]) {
+            coeff = frho_spline[k][nrho-1];
+            dFdrho = coeff[0] + coeff[1]  + coeff[2];
+            uLD +=  a[k][itype] * ( (coeff[3] + coeff[4] + coeff[5] + coeff[6]) + dFdrho*(LD[k][index] - rho_max[k]) );
+        }
+        else {
+            p = (LD[k][index] - rho_min[k]) / delta_rho[k];
+            m = static_cast<int> (p);
+            m = MAX(0, MIN(m, nrho-2));
+            p -= m;
+            p = MIN(p, 1.0);
+            coeff = frho_spline[k][m];
+            dFdrho = (coeff[0]*p + coeff[1])*p + coeff[2];
+            uLD +=  a[k][itype] * (((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]);
+        }
+
+        if (rsq < lowercutsq[k]) {
+           dphi = 0.0;
+        }
+        else if (rsq > uppercutsq[k]) {
+           dphi = 0.0;
+        }
+        else {
+           dphi = rsq * (2.0*c2[k] + rsq * (4.0*c4[k] + 6.0*c6[k]*rsq));
+        }
+        fforce +=  -(a[k][itype]*b[k][jtype]*dFdrho + a[k][jtype]*b[k][itype]*dFdrho) * dphi *rsqinv;
+    }
+    memory->destroy(LD);
+
+    return uLD;
+}
+
+/*--------------------------------------------------------------------
+   spline the array frho read in from the file to create
+   frho_spline
+---------------------------------------------------------------------- */
+
+void PairLocalDensity::array2spline() {
+  memory->destroy(frho_spline);
+  memory->create(frho_spline, nLD, nrho, 7, "pairLD:frho_spline");
+
+  for (int k = 0; k < nLD; k++)
+    interpolate_cbspl(nrho, delta_rho[k], frho[k], frho_spline[k]);
+
+}
+
+/* ---------------------------------------------------------------------- 
+  (one-dimensional) cubic spline interpolation sub-routine, 
+  which determines the coeffs for a clamped cubic spline 
+  given tabulated data
+ ------------------------------------------------------------------------*/
+
+void PairLocalDensity::interpolate_cbspl(int n, double delta, 
+                                         double *f, double **spline) 
+{
+/*   inputs:
+          n         number of interpolating points
+	
+          f		    array containing function values to
+			        be interpolated;  f[i] is the function
+			        value corresponding to x[i]
+				    ('x' refers to the independent var)
+	 
+	      delta     difference in tabulated values of x
+     
+	 outputs: (packaged as columns of the coeff matrix)
+          coeff_b	coeffs of linear terms
+	      coeff_c	coeffs of quadratic terms
+	      coeff_d	coeffs of cubic terms
+          spline    matrix that collects b,c,d
+     
+	 
+	 other parameters:
+          fpa		derivative of function at x=a
+          fpb		derivative of function at x=b
+*/
+                     
+     double *dl, *dd, *du;
+     double *coeff_b, *coeff_c, *coeff_d;
+     double fpa, fpb;
+
+     int i;
+     
+     coeff_b = new double [n];
+     coeff_c = new double [n];
+     coeff_d = new double [n];
+     dl = new double [n];
+     dd = new double [n];
+     du = new double [n];
+
+     // initialize values
+     for ( i = 0; i<n; i++) {
+         coeff_b[i] = coeff_c[i] = coeff_d[i] = 0.;
+         dl[i] = dd[i] = du[i] = 0.;
+     }
+
+     // set slopes at beginning and end
+     fpa = 0.;
+     fpb = 0.;
+     
+     for ( i = 0; i < n-1; i++ ) {
+         dl[i] = du[i] = delta;
+     }
+     
+     dd[0] = 2.0 * delta;
+     dd[n-1] = 2.0 * delta;
+     coeff_c[0] = ( 3.0 / delta ) * ( f[1] - f[0] ) - 3.0 * fpa;
+     coeff_c[n-1] = 3.0 * fpb - ( 3.0 / delta ) * ( f[n-1] - f[n-2] );
+     for ( i = 0; i < n-2; i++ ) {
+         dd[i+1] = 4.0 * delta;
+         coeff_c[i+1] = ( 3.0 / delta ) * ( f[i+2] - f[i+1] ) -
+                        ( 3.0 / delta ) * ( f[i+1] - f[i] );
+     }
+     
+     // tridiagonal solver
+     for ( i = 0; i < n-1; i++ ) {
+         du[i] /= dd[i];
+         dd[i+1] -= dl[i]*du[i];
+     }
+     
+     coeff_c[0] /= dd[0];
+     for ( i = 1; i < n; i++ )
+         coeff_c[i] = ( coeff_c[i] - dl[i-1] * coeff_c[i-1] ) / dd[i];
+         
+     for ( i = n-2; i >= 0; i-- )
+         coeff_c[i] -= coeff_c[i+1] * du[i];
+     
+     for ( i = 0; i < n-1; i++ ) {
+         coeff_d[i] = ( coeff_c[i+1] - coeff_c[i] ) / ( 3.0 * delta );
+         coeff_b[i] = ( f[i+1] - f[i] ) / delta - delta * ( coeff_c[i+1] + 2.0*coeff_c[i] ) / 3.0;
+     }
+
+     // normalize
+     for ( i = 0; i < n-1; i++ ) {
+         coeff_b[i] = coeff_b[i] * delta ;
+         coeff_c[i] = coeff_c[i] * delta*delta ;
+         coeff_d[i] = coeff_d[i] * delta*delta*delta;
+     }
+
+     //copy to coefficient matrix
+     for ( i = 0; i < n; i++) {
+         spline[i][3] = coeff_d[i];
+         spline[i][4] = coeff_c[i];
+         spline[i][5] = coeff_b[i];
+         spline[i][6] = f[i];
+         spline[i][2] = spline[i][5]/delta;
+         spline[i][1] = 2.0*spline[i][4]/delta;
+         spline[i][0] = 3.0*spline[i][3]/delta;
+     }
+     
+     delete [] coeff_b;
+     delete [] coeff_c;
+     delete [] coeff_d;
+     delete [] du;
+     delete [] dd;
+     delete [] dl;
+}
+
+/* ----------------------------------------------------------------------
+   read potential values from tabulated LD input file
+------------------------------------------------------------------------- */
+
+void PairLocalDensity::parse_file(char *filename) {
+    
+  int k, n;
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE];
+  double ratio, lc2, uc2, denom;
+
+
+  if (me == 0) {
+    fptr = fopen(filename, "r");
+    if (fptr == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open Local Density potential file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+ double *ftmp; // tmp var to extract the complete 2D frho array from file
+   
+ // broadcast number of LD potentials and number of (rho,frho) pairs
+ if (me == 0) {
+    
+    // first 2 comment lines ignored	
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    
+    // extract number of potentials and number of (frho, rho) points
+    fgets(line,MAXLINE,fptr);	
+    sscanf(line, "%d %d", &nLD, &nrho);
+    fgets(line,MAXLINE,fptr);
+  }
+
+  MPI_Bcast(&nLD,1,MPI_INT,0,world);
+  MPI_Bcast(&nrho,1,MPI_INT,0,world);
+  
+  // setting up all arrays to be read from files and broadcasted
+  memory->create(uppercut, nLD, "pairLD:uppercut");
+  memory->create(lowercut, nLD, "pairLD:lowercut");
+  memory->create(uppercutsq, nLD, "pairLD:uppercutsq");
+  memory->create(lowercutsq, nLD, "pairLD:lowercutsq");
+  memory->create(c0, nLD, "pairLD:c0");
+  memory->create(c2, nLD, "pairLD:c2");
+  memory->create(c4, nLD, "pairLD:c4");
+  memory->create(c6, nLD, "pairLD:c6");
+  memory->create(rho_min,  nLD, "pairLD:rho_min"); 
+  memory->create(rho_max,  nLD, "pairLD:rho_max");
+  memory->create(delta_rho, nLD,"pairLD:delta_rho");
+  memory->create(ftmp, nrho*nLD, "pairLD:ftmp");
+  
+  // setting up central and neighbor atom filters		
+  memory->create(a, nLD, atom->ntypes+1 , "pairLD:a");
+  memory->create(b, nLD, atom->ntypes+1, "pairLD:b"); 	
+  if (me == 0) {
+    for (n = 1; n <= atom->ntypes; n++){
+        for (k = 0; k < nLD; k++) {
+            a[k][n] = 0;
+            b[k][n] = 0;
+        }
+    }
+  }	
+  
+ // read file block by block
+  
+  if (me == 0) {
+    for (k = 0; k < nLD; k++) {
+    
+        // parse upper and lower cut values	
+        if (fgets(line,MAXLINE,fptr)==NULL) break;
+        sscanf(line, "%lf %lf", &lowercut[k], &uppercut[k]);
+    
+        // parse and broadcast central atom filter
+        fgets(line, MAXLINE, fptr);
+        char *tmp = strtok(line, " /t/n/r/f");
+        while (tmp != NULL) {
+            a[k][atoi(tmp)] = 1;
+            tmp = strtok(NULL, " /t/n/r/f");
+        }
+        
+        // parse neighbor atom filter
+        fgets(line, MAXLINE, fptr);
+        tmp = strtok(line, " /t/n/r/f");
+        while (tmp != NULL) {			
+            b[k][atoi(tmp)] = 1;
+            tmp = strtok(NULL, " /t/n/r/f");
+        }
+    
+        // parse min, max and delta rho values
+        fgets(line, MAXLINE, fptr);
+        sscanf(line, "%lf %lf %lf", &rho_min[k], &rho_max[k], &delta_rho[k]);
+        // recompute delta_rho from scratch for precision
+        delta_rho[k] = (rho_max[k] - rho_min[k]) / (nrho - 1);
+        
+        // parse tabulated frho values from each line into temporary array
+        for (n = 0; n < nrho; n++) {  
+            fgets(line,MAXLINE,fptr);
+            sscanf(line, "%lf", &ftmp[k*nrho + n]);
+        }
+        
+        // ignore blank line at the end of every block
+        fgets(line,MAXLINE,fptr);
+
+        // set coefficients for local density indicator function
+        uc2 = uppercut[k] * uppercut[k];
+        uppercutsq[k] = uc2;
+        lc2 = lowercut[k] * lowercut[k];
+        lowercutsq[k] = lc2;
+        ratio = lc2/uc2;
+        denom = 1.0 - ratio;
+        denom = denom*denom*denom;
+        c0[k] = (1 - 3.0 * ratio) / denom;
+        c2[k] = (6.0 * ratio) / (uc2 * denom);
+        c4[k] = -(3.0 + 3.0*ratio) / (uc2*uc2 * denom);
+        c6[k] = 2.0 / (uc2*uc2*uc2 * denom);
+      }
+  }
+
+  // Broadcast all parsed arrays	
+  MPI_Bcast(&lowercut[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&uppercut[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&lowercutsq[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&uppercutsq[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&c0[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&c2[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&c4[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&c6[0], nLD, MPI_DOUBLE, 0, world);
+  for (k = 0; k < nLD; k++) {
+      MPI_Bcast(&a[k][1], atom->ntypes, MPI_INT, 0, world);
+      MPI_Bcast(&b[k][1], atom->ntypes, MPI_INT, 0, world);
+  }
+  MPI_Bcast(&rho_min[0],  nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&rho_max[0],  nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&delta_rho[0], nLD, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&ftmp[0], nLD*nrho, MPI_DOUBLE, 0, world);
+
+  if (me == 0) fclose(fptr);
+
+  // set up rho and frho arrays
+  memory->create(rho, nLD, nrho, "pairLD:rho");
+  memory->create(frho, nLD, nrho, "pairLD:frho"); 
+  
+  for (k = 0; k < nLD; k++) {
+    for (n = 0; n < nrho; n++) {
+        rho[k][n] = rho_min[k] + n*delta_rho[k];
+        frho[k][n] = ftmp[k*nrho + n];
+    }
+ }
+
+  // delete temporary array
+  memory->destroy(ftmp);
+}
+ 
+/* ----------------------------------------------------------------------
+   communication routines
+------------------------------------------------------------------------- */
+
+int PairLocalDensity::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) {
+  int i,j,k;
+  int m; 	
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i]; 
+    for (k = 0; k < nLD; k++) {
+      buf[m++] = fp[k][j];  
+    }		
+  }
+  
+  return nLD;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLocalDensity::unpack_comm(int n, int first, double *buf) {
+
+  int i,k,m,last;
+  
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    for (k = 0; k < nLD; k++) {
+      fp[k][i] = buf[m++];
+    }
+ }		
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairLocalDensity::pack_reverse_comm(int n, int first, double *buf) {
+
+  int i,k,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    for (k = 0; k < nLD; k++) {
+      buf[m++] = localrho[k][i];
+    }
+  }
+  return nLD;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLocalDensity::unpack_reverse_comm(int n, int *list, double *buf) {
+
+  int i,j,k;
+  int m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    for (k = 0; k < nLD; k++) {
+      localrho[k][j] += buf[m++];
+    }	
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double PairLocalDensity::memory_usage()
+{
+  double bytes = maxeatom * sizeof(double);
+  bytes += maxvatom*6 * sizeof(double);
+  bytes += 2 * (nmax*nLD) * sizeof(double);
+  return bytes;
+}
+
diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h
new file mode 100644
index 0000000000..77aab1399b
--- /dev/null
+++ b/src/USER-MISC/pair_local_density.h
@@ -0,0 +1,88 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+-------------------------------------------------------------------------
+   pair_LocalDensity written by:
+   Tanmoy Sanyal and M. Scott Shell from UC Santa Barbara
+   David Rosenberger: TU Darmstadt
+-------------------------------------------------------------------------*/   
+    
+
+#ifdef PAIR_CLASS
+
+PairStyle(local/density,PairLocalDensity)
+
+#else
+
+#ifndef LMP_PAIR_LOCAL_DENSITY_H
+#define LMP_PAIR_LOCAL_DENSITY_H
+
+#include "pair.h"
+
+
+namespace LAMMPS_NS {
+
+class PairLocalDensity : public Pair {
+  public:
+    PairLocalDensity(class LAMMPS *);
+    virtual ~PairLocalDensity();
+    virtual void compute(int, int);
+    void settings(int, char **);
+    virtual void coeff(int, char **);
+    void init_style();
+    double init_one(int, int);
+    double single(int, int, int, int, double, double, double, double &);
+    
+    virtual int pack_comm(int, int *, double *, int, int *);
+    virtual void unpack_comm(int, int, double *);
+    int pack_reverse_comm(int, int, double *);
+    void unpack_reverse_comm(int, int *, double *);
+    double memory_usage();
+
+
+  protected:
+    //------------------------------------------------------------------------
+    //This information is read from the tabulated input file
+    
+    int nLD, nrho;                          // number of LD types
+    int **a, **b;                           // central and neigh atom filters
+    double *uppercut, *lowercut;            // upper and lower cutoffs
+    double *uppercutsq, *lowercutsq;        // square of above cutoffs
+    double *c0, *c2, *c4, *c6;              // coeffs for indicator function
+    double *rho_min, *rho_max, *delta_rho;  // min, max & grid-size for LDs
+    double **rho, **frho;                   // LD and LD function tables
+    
+    //------------------------------------------------------------------------
+    
+    double ***frho_spline; // splined LD potentials
+    double cutmax;          // max cutoff for all elements
+    double cutforcesq;      // square of global upper cutoff
+    
+    int nmax;               // max size of per-atom arrays
+    double **localrho;     // per-atom LD
+    double **fp;           // per-atom LD potential function derivative
+    
+    void allocate();
+    
+	// read tabulated input file
+	void parse_file(char *);
+    
+	// convert array to spline
+	void array2spline();
+	
+	// cubic spline interpolation
+    void interpolate_cbspl(int, double, double *, double **);
+};
+
+}
+
+#endif
+#endif

From 91a19719773e02f05de9b44c418a6d93cc2a143c Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 02:04:59 -0700
Subject: [PATCH 107/192] added a line to tools/README and fixed the
 alphabetical ordering in docs

---
 doc/src/Tools.txt | 29 +++++++++++++++--------------
 tools/README      |  1 +
 2 files changed, 16 insertions(+), 14 deletions(-)

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index 6c41524d20..e1042f3a7e 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -486,6 +486,21 @@ README for more info on Pizza.py and how to use these scripts.
 
 :line
 
+replica tool :h4,link(replica)
+
+The tools/replica directory contains the reorder_remd_traj python script which
+can be used to reorder the replica trajectories (resulting from the use of the 
+temper command) according to temperature. This will produce discontinuous
+trajectories with all frames at the same temperature in each trajectory.
+Additional options can be used to calculate the canonical configurational
+log-weight for each frame at each temperature using the pymbar package. See
+the README.md file for further details. Try out the peptide example provided.
+
+This tool was written by Tanmoy Sanyal, while at the Shell lab 
+at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
+
+:line
+
 reax tool :h4,link(reax_tool)
 
 The reax sub-directory contains stand-alone codes that can
@@ -551,17 +566,3 @@ See the README file for details.
 
 These files were provided by Vikas Varshney (vv0210 at gmail.com)
 
-:line
-
-replica tool :h4,link(replica)
-
-The tools/replica directory contains the reorder_remd_traj python script which
-can be used to reorder the replica trajectories (resulting from the use of the 
-temper command) according to temperature. This will produce discontinuous
-trajectories with all frames at the same temperature in each trajectory.
-Additional options can be used to calculate the canonical configurational
-log-weight for each frame at each temperature using the pymbar package. See
-the README.md file for further details. Try out the peptide example provided.
-
-This tool was written by Tanmoy Sanyal, while at the Shell lab 
-at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
diff --git a/tools/README b/tools/README
index 54f8d86898..b20e82c53e 100644
--- a/tools/README
+++ b/tools/README
@@ -38,6 +38,7 @@ polybond               Python tool for programmable polymer bonding
 pymol_asphere	       convert LAMMPS output of ellipsoids to PyMol format
 python		       Python scripts for post-processing LAMMPS output
 reax	       	       Tools for analyzing output of ReaxFF simulations
+replica        tool to reorder LAMMPS replica trajectories according to temperature
 smd                    convert Smooth Mach Dynamics triangles to VTK
 spin                   perform a cubic polynomial interpolation of a GNEB MEP
 vim		       add-ons to VIM editor for editing LAMMPS input scripts

From e7d8165a46b7541f466b1b448376f8944f7f1872 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 02:16:30 -0700
Subject: [PATCH 108/192] fixed spelling mistakes reported by sphix

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

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

From 22fde86fd07867eec33784272bcfd6141bd54ece Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 02:27:54 -0700
Subject: [PATCH 109/192] possible spelling mistake report from Sphinx for
 unidentified word ccache; added this to the false_positives.txt file

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

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

From cde16580c086e98917042ea5648d3675b64e8d02 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Mon, 9 Sep 2019 14:15:05 -0700
Subject: [PATCH 110/192] fixed alphabetical ordering in Tools.txt and added a
 line highlighting the tool in temper.txt

---
 doc/src/Tools.txt  | 8 ++++----
 doc/src/temper.txt | 8 +++++++-
 2 files changed, 11 insertions(+), 5 deletions(-)

diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index e1042f3a7e..90f598890f 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -76,10 +76,10 @@ Post-processing tools :h3
 "pymol_asphere"_#pymol,
 "python"_#pythontools,
 "reax"_#reax_tool,
+"replica"_#replica,
 "smd"_#smd,
 "spin"_#spin,
-"xmgrace"_#xmgrace,
-"replica"_#replica :tb(c=6,ea=c,a=l)
+"xmgrace"_#xmgrace :tb(c=6,ea=c,a=l) 
 
 Miscellaneous tools :h3
 
@@ -496,8 +496,8 @@ Additional options can be used to calculate the canonical configurational
 log-weight for each frame at each temperature using the pymbar package. See
 the README.md file for further details. Try out the peptide example provided.
 
-This tool was written by Tanmoy Sanyal, while at the Shell lab 
-at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
+This tool was written by (and is maintained by) Tanmoy Sanyal, 
+while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) 
 
 :line
 
diff --git a/doc/src/temper.txt b/doc/src/temper.txt
index edd578fbc9..6a61dfa6dd 100644
--- a/doc/src/temper.txt
+++ b/doc/src/temper.txt
@@ -110,7 +110,13 @@ the information from the log.lammps file.  E.g. you could produce one
 dump file with snapshots at 300K (from all replicas), another with
 snapshots at 310K, etc.  Note that these new dump files will not
 contain "continuous trajectories" for individual atoms, because two
-successive snapshots (in time) may be from different replicas.
+successive snapshots (in time) may be from different replicas. The 
+reorder_remd_traj python script can do the reordering for you 
+(and additionally also calculated configurational log-weights of 
+trajectory snapshots in the canonical ensemble). The script can be found
+in the tools/replica directory while instructions on how to use it is
+available in doc/Tools (in brief) and as a README file in tools/replica
+(in detail).
 
 The last argument {index} in the temper command is optional and is
 used when restarting a tempering run from a set of restart files (one

From f34f133f7d378cfe2e1b7ffaaaa40e94b42bae32 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 9 Sep 2019 18:03:43 -0400
Subject: [PATCH 111/192] bugfix for pair style lubricate when used with walls

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

diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index 4492de3cbb..b6288c34d2 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -41,7 +41,7 @@ using namespace MathConst;
 
 // same as fix_wall.cpp
 
-enum{EDGE,CONSTANT,VARIABLE};
+enum{NONE=0,EDGE,CONSTANT,VARIABLE};
 
 /* ---------------------------------------------------------------------- */
 

From cd846e1bbb754da6599b69b683f061fa7b72b1e4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2019 09:18:38 -0400
Subject: [PATCH 112/192] add ITEM: UNITS line to native text format dumps

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

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

From 15d2e1b260d9addc544e6d90505b8b1ebc024d1a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2019 09:36:17 -0400
Subject: [PATCH 113/192] consistent formatting

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

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

From 4bbe4c73aa27c15d2408fcd2009e0bfd87b130be Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 10 Sep 2019 09:38:44 -0400
Subject: [PATCH 114/192] whitespace cleanup

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

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

From 3b54eb65387306fe889a1e210ad7c353bd6880ad Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-116-129.ucdavis.edu>
Date: Tue, 10 Sep 2019 15:41:09 -0700
Subject: [PATCH 115/192] 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 116/192] 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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zENA*#oCN3>qWZ7C*!zK{pMTfH{|`+<;`cZau*4rZu-YGMAOZpXa%280FIK}6xW8-I
z$^5B_{a%L%1pL3(-pj+%!5QuW_{AIRIRs$078dQjk3e_<!GCX|d#<(!;NKwbJw>1i
zP|8Zw+FHa)LKM3RM8&XY3=4z6U{R<w7>oGAAz(O22Jrt6`5)@p(+m4h`fC%4K!imk
M05@(ZX)6Q%AFAg=K>z>%

literal 0
HcmV?d00001


From 3df5321e0045dfd934a5c1dedf4d5c54b1845b42 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@campus-116-129.ucdavis.edu>
Date: Tue, 10 Sep 2019 16:56:31 -0700
Subject: [PATCH 117/192] 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 118/192] 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 119/192] 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 120/192] appended fix_langevin.txt documentation

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

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

From ae1054a243786775a417f0fd44712f2df86d4e21 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Sep 2019 14:17:53 -0400
Subject: [PATCH 121/192] change formatting so that sphinx is happier

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

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

From 1631ecb3fecd44c83ee8d1f6d54c6c1009c15e16 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 11 Sep 2019 14:18:27 -0400
Subject: [PATCH 122/192] integrate pair style local density into manual builds

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

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

From 5d0c86be48dff6fc45966aa2a130e049487abe1c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 07:33:22 -0400
Subject: [PATCH 123/192] add omitted cmake entries for recent KOKKOS package
 changes

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

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 0e5bf70a41..cc1e051629 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -17,6 +17,8 @@ if(PKG_KOKKOS)
                          ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
+                         ${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
                          ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp

From 1e0cd0b202242dec16c59390a730b02e5a3d41c0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 12:30:22 -0400
Subject: [PATCH 124/192] separate out svector handling to new virtual
 functions, so it can be handled differently for pair styles hybrid and
 hybrid/overlay

---
 src/pair_hybrid.cpp         | 36 ++++++++++++++++++++-------
 src/pair_hybrid.h           |  3 +++
 src/pair_hybrid_overlay.cpp | 49 +++++++++++++++++++++++++++++++++++++
 src/pair_hybrid_overlay.h   |  3 +++
 4 files changed, 82 insertions(+), 9 deletions(-)

diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 8374e0cfe6..3c619b6c95 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -362,13 +362,21 @@ void PairHybrid::flags()
     if (styles[m]->tip4pflag) tip4pflag = 1;
     if (styles[m]->compute_flag) compute_flag = 1;
   }
+  init_svector();
+}
 
+/* ----------------------------------------------------------------------
+   initialize Pair::svector array
+------------------------------------------------------------------------- */
+
+void PairHybrid::init_svector()
+{
   // single_extra = list all sub-style single_extra
   // allocate svector
 
   single_extra = 0;
-  for (m = 0; m < nstyles; m++)
-    single_extra += styles[m]->single_extra;
+  for (int m = 0; m < nstyles; m++)
+    single_extra = MAX(single_extra,styles[m]->single_extra);
 
   if (single_extra) {
     delete [] svector;
@@ -759,7 +767,6 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
   fforce = 0.0;
   double esum = 0.0;
   int n = 0;
-  if (single_extra) memset(svector,0,single_extra*sizeof(double));
 
   for (int m = 0; m < nmap[itype][jtype]; m++) {
     if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
@@ -774,18 +781,29 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
       esum += styles[map[itype][jtype][m]]->
         single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone);
       fforce += fone;
-
-      // copy substyle extra values into hybrid's svector
-
-      if (single_extra && styles[map[itype][jtype][m]]->single_extra)
-        for (int l = 0; l < styles[map[itype][jtype][m]]->single_extra; l++)
-          svector[n++] = styles[map[itype][jtype][m]]->svector[l];
     }
   }
 
+  if (single_extra) copy_svector(itype,jtype);
   return esum;
 }
 
+/* ----------------------------------------------------------------------
+   copy Pair::svector data
+------------------------------------------------------------------------- */
+
+void PairHybrid::copy_svector(int itype, int jtype)
+{
+  memset(svector,0,single_extra*sizeof(double));
+
+  // there is only one style in pair style hybrid for a pair of atom types
+  Pair *this_style = styles[map[itype][jtype][0]];
+
+  for (int l = 0; this_style->single_extra; ++l) {
+    svector[l] = this_style->svector[l];
+  }
+}
+
 /* ----------------------------------------------------------------------
    modify parameters of the pair style and its sub-styles
 ------------------------------------------------------------------------- */
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 074517a859..61e961ddcb 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -77,6 +77,9 @@ class PairHybrid : public Pair {
   void allocate();
   void flags();
 
+  virtual void init_svector();
+  virtual void copy_svector(int,int);
+
   void modify_special(int, int, char**);
   double *save_special();
   void set_special(int);
diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp
index e67cb677af..4c2acfe8ba 100644
--- a/src/pair_hybrid_overlay.cpp
+++ b/src/pair_hybrid_overlay.cpp
@@ -102,3 +102,52 @@ void PairHybridOverlay::coeff(int narg, char **arg)
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
+
+
+/* ----------------------------------------------------------------------
+   we need to handle Pair::svector special for hybrid/overlay
+------------------------------------------------------------------------- */
+
+void PairHybridOverlay::init_svector()
+{
+  // single_extra = list all sub-style single_extra
+  // allocate svector
+
+  single_extra = 0;
+  for (int m = 0; m < nstyles; m++)
+    single_extra += styles[m]->single_extra;
+
+  if (single_extra) {
+    delete [] svector;
+    svector = new double[single_extra];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   we need to handle Pair::svector special for hybrid/overlay
+------------------------------------------------------------------------- */
+
+void PairHybridOverlay::copy_svector(int itype, int jtype)
+{
+  int n=0;
+  Pair *this_style;
+
+  // fill svector array.
+  // copy data from active styles and use 0.0 for inactive ones
+  for (int m = 0; m < nstyles; m++) {
+    for (int k = 0; k < nmap[itype][jtype]; ++k) {
+      if (m == map[itype][jtype][k]) {
+        this_style = styles[m];
+      } else {
+        this_style = NULL;
+      }
+    }
+    for (int l = 0; l < styles[m]->single_extra; ++l) {
+      if (this_style) {
+        svector[n++] = this_style->svector[l];
+      } else {
+        svector[n++] = 0.0;
+      }
+    }
+  }
+}
diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h
index 934be05365..f1514ea079 100644
--- a/src/pair_hybrid_overlay.h
+++ b/src/pair_hybrid_overlay.h
@@ -29,6 +29,9 @@ class PairHybridOverlay : public PairHybrid {
   PairHybridOverlay(class LAMMPS *);
   virtual ~PairHybridOverlay() {}
   void coeff(int, char **);
+
+  void init_svector();
+  void copy_svector(int,int);
 };
 
 }

From fa164fffba94898a10bf182c74a84bd27d5a41fa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 13:59:05 -0400
Subject: [PATCH 125/192] explain new semantics for accessing pN for hybrid
 styles

---
 doc/src/compute_pair_local.txt | 17 ++++++++++++-----
 1 file changed, 12 insertions(+), 5 deletions(-)

diff --git a/doc/src/compute_pair_local.txt b/doc/src/compute_pair_local.txt
index baf394505f..5b507d447c 100644
--- a/doc/src/compute_pair_local.txt
+++ b/doc/src/compute_pair_local.txt
@@ -62,10 +62,17 @@ pair styles do not define any additional quantities, so N = 0.  An
 example of ones that do are the "granular pair styles"_pair_gran.html
 which calculate the tangential force between two particles and return
 its components and magnitude acting on atom I for N = 1,2,3,4.  See
-individual pair styles for details. When using hybrid pair styles,
-these quantities are the combined lists of the individual quantities
-for the pair styles active for a given pair of atom types padded with
-zeros.
+individual pair styles for details. When using pair style {hybrid},
+the output will be that of the Nth quantity from the active sub-style
+active or 0.0. The maximum allowed N is the maximum of any sub-style.
+When using pair style {hybrid/overlay} all additional properties of
+all pair styles are available for output, but the values of inactive
+sub-styles for a given pair of atom types will be 0.0. Thus if there
+are, for example, 3 sub-styles and 2 of them have additional output
+(3 and 4 items, respectively), the maximum N would be 7 and {p1}, {p2},
+and {p3} would refer to the first 3 additional properties and the
+remaining allowed parameters {p4} to {p7} would address properties {p1}
+to {p4} of the second sub-style with additional properties.
 
 The value {dist} will be in distance "units"_units.html.  The value
 {eng} will be in energy "units"_units.html.  The values {force}, {fx},
@@ -129,7 +136,7 @@ options.
 The output for {dist} will be in distance "units"_units.html.  The
 output for {eng} will be in energy "units"_units.html.  The output for
 {force}, {fx}, {fy}, and {fz} will be in force "units"_units.html.
-The outpur for {pN} will be in whatever units the pair style defines.
+The output for {pN} will be in whatever units the pair style defines.
 
 [Restrictions:] none
 

From e413aaf2172c44a7d81f3204917073a782704ed4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 14:37:42 -0400
Subject: [PATCH 126/192] add support for optionally including unit information
 in standard dump files

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

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

From b9af05d7f4938623b2d865407dc8ab41006d4720 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 14:38:09 -0400
Subject: [PATCH 127/192] add dump style local/gz to COMPRESS packages

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

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

From 0c52a7ed7067e8271397d2f7587709ae9cb7ca6f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 15:23:15 -0400
Subject: [PATCH 128/192] update documentation

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

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

From be38ef0eb09a9156a85afb014ed1268610685076 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 12 Sep 2019 15:26:02 -0400
Subject: [PATCH 129/192] make native dump reader compatible with dump files
 containing ITEM: UNITS

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

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

From a948a34f8a4397053bc71dda4d909e6cef5584f2 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Thu, 12 Sep 2019 16:34:15 -0700
Subject: [PATCH 130/192] added false positive, removed graphs from examples,
 updated langevin kokkos, improved diff readability in langevin

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

diff --git a/.gitignore b/.gitignore
index 3e4ebcda98..f9dda49da6 100644
--- a/.gitignore
+++ b/.gitignore
@@ -43,6 +43,3 @@ Thumbs.db
 /Makefile
 /cmake_install.cmake
 /lmp
-
-#python example
-/example/python/gjf_python
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 6d5112b4c7..e99d690153 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2269,6 +2269,7 @@ qoffload
 qopenmp
 qoverride
 qtb
+quadratically
 quadrupolar
 Quant
 quartic
diff --git a/examples/gjf/molecular_dynamics_results/README.md b/examples/gjf/molecular_dynamics_results/README.md
deleted file mode 100644
index 70f80e3e56..0000000000
--- a/examples/gjf/molecular_dynamics_results/README.md
+++ /dev/null
@@ -1,5 +0,0 @@
-# LAMMPS GJF-2GJ MOLECULAR DYNAMICS RESULTS
-
-## GJF-2GJ THERMOSTAT
-
-This directory contains a series of graphs, which display the results from numermous molecular dynamics simulations. All simulations are run in the NVT ensemble. Two systems are reported, guaiacol and argon. The damping parameter and the timestep are varied. Also the temperature is varied for argon. GJF U is the half-step velocity (vhalf) and GJF V is the onsite velocity (vfull). GJF U and GJF V represent exactly the same configurational statistics.
diff --git a/examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf b/examples/gjf/molecular_dynamics_results/argon_kinetic_energy.pdf
deleted file mode 100644
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diff --git a/examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/argon_kinetic_energy_fluctuations.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf b/examples/gjf/molecular_dynamics_results/argon_potential_energy.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/argon_potential_energy_fluctuations.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf b/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf b/examples/gjf/molecular_dynamics_results/guaiacol_kinetic_energy_fluctuations.pdf
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diff --git a/examples/gjf/molecular_dynamics_results/guaiacol_potential_energy.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 131/192] 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 1f9decadf8a44a4c2e4138871531657de7d3e9be Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 08:03:02 -0400
Subject: [PATCH 132/192] fix typo

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

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index b0bf0c9cd6..92b6314004 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -802,7 +802,7 @@ dir, using a command like these, which simply invoke the
 lib/h5md/Install.py script with the specified args:
 
 make lib-h5md                     # print help message
-make lib-hm5d args="-m h5cc"      # build with h5cc compiler :pre
+make lib-h5md args="-m h5cc"      # build with h5cc compiler :pre
 
 The build should produce two files: lib/h5md/libch5md.a and
 lib/h5md/Makefile.lammps.  The latter is copied from an existing

From 7386956dc5b3275339f6d13515a4ea63fe450e46 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 08:52:09 -0400
Subject: [PATCH 133/192] remove misspelled word from false positives list

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

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 6d5112b4c7..3ce7c4d975 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2044,7 +2044,6 @@ Otype
 Ouldridge
 outfile
 outmost
-outpur
 outputss
 Ouyang
 overlayed

From 548fd40e9a44abe483a147483f55500309031981 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 09:15:39 -0400
Subject: [PATCH 134/192] make certain that nvalues class member is initialized

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

diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index a050e5a13a..1e86a90218 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -92,6 +92,7 @@ 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;
   oflag = 0;
   tallyflag = 0;
   zeroflag = 0;

From ca301f040b838fa79ab30137e5014951cbf4c610 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 09:47:02 -0400
Subject: [PATCH 135/192] add missing include for compiling with intel
 compilers without TBB

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

diff --git a/src/memory.cpp b/src/memory.cpp
index a513dde6c2..4374882efe 100644
--- a/src/memory.cpp
+++ b/src/memory.cpp
@@ -20,6 +20,7 @@
 #define LMP_USE_TBB_ALLOCATOR
 #include "tbb/scalable_allocator.h"
 #else
+#include <cstring>
 #include <malloc.h>
 #endif
 #endif

From 0a176d48d8c0b96ffa2425cd8d8b584c6c747f17 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 11:59:55 -0400
Subject: [PATCH 136/192] clarify that each created file will have the ITEM:
 UNITS lines

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

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

From 5a07db8465ecc0058ed5686212d033c379a9c374 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 12:07:39 -0400
Subject: [PATCH 137/192] tweak docs for dump_modify units command some more

---
 doc/src/compute_pair_local.txt | 29 ++++++++++++++++++-----------
 1 file changed, 18 insertions(+), 11 deletions(-)

diff --git a/doc/src/compute_pair_local.txt b/doc/src/compute_pair_local.txt
index 5b507d447c..10ff689582 100644
--- a/doc/src/compute_pair_local.txt
+++ b/doc/src/compute_pair_local.txt
@@ -62,17 +62,24 @@ pair styles do not define any additional quantities, so N = 0.  An
 example of ones that do are the "granular pair styles"_pair_gran.html
 which calculate the tangential force between two particles and return
 its components and magnitude acting on atom I for N = 1,2,3,4.  See
-individual pair styles for details. When using pair style {hybrid},
-the output will be that of the Nth quantity from the active sub-style
-active or 0.0. The maximum allowed N is the maximum of any sub-style.
-When using pair style {hybrid/overlay} all additional properties of
-all pair styles are available for output, but the values of inactive
-sub-styles for a given pair of atom types will be 0.0. Thus if there
-are, for example, 3 sub-styles and 2 of them have additional output
-(3 and 4 items, respectively), the maximum N would be 7 and {p1}, {p2},
-and {p3} would refer to the first 3 additional properties and the
-remaining allowed parameters {p4} to {p7} would address properties {p1}
-to {p4} of the second sub-style with additional properties.
+individual pair styles for details.
+
+When using {pN} with pair style {hybrid}, the output will be the Nth
+quantity from the sub-style that computes the pairwise interaction
+(based on atom types).  If that sub-style does not define a {pN},
+the output will be 0.0.  The maximum allowed N is the maximum number
+of quantities provided by any sub-style.
+
+When using {pN} with pair style {hybrid/overlay} the quantities
+from all sub-styles that provide them are concatenated together
+into one long list. For example, if there are 3 sub-styles and
+2 of them have additional output (with 3 and 4 quantities,
+respectively), then 7 values ({p1} up to {p7}) are defined.
+The values {p1} to {p3} refer to quantities defined by the first
+of the two sub-styles.  Values {p4} to {p7} refer to quantities
+from the second of the two sub-styles.  If the referenced {pN}
+is not computed for the specific pairwise interaction (based on
+atom types), then the output will be 0.0.
 
 The value {dist} will be in distance "units"_units.html.  The value
 {eng} will be in energy "units"_units.html.  The values {force}, {fx},

From c37d00117886a2b240551d497e8d0d9709d12db9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 13 Sep 2019 16:13:16 -0400
Subject: [PATCH 138/192] fix stupid typo

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

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

From 790d7d9fae8c6cc6e9bb4ad54953550a769df608 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 13 Sep 2019 15:59:25 -0600
Subject: [PATCH 139/192] Added log files and updated README

---
 examples/README                             |   1 +
 examples/steinhardt/log.13Sept18.bcc.g++.1  | 176 +++++++++++++++
 examples/steinhardt/log.13Sept18.bcc.g++.4  | 176 +++++++++++++++
 examples/steinhardt/log.13Sept18.fcc.g++.1  | 172 ++++++++++++++
 examples/steinhardt/log.13Sept18.fcc.g++.4  | 172 ++++++++++++++
 examples/steinhardt/log.13Sept18.icos.g++.1 | 235 ++++++++++++++++++++
 examples/steinhardt/log.13Sept18.icos.g++.4 | 235 ++++++++++++++++++++
 7 files changed, 1167 insertions(+)
 create mode 100644 examples/steinhardt/log.13Sept18.bcc.g++.1
 create mode 100644 examples/steinhardt/log.13Sept18.bcc.g++.4
 create mode 100644 examples/steinhardt/log.13Sept18.fcc.g++.1
 create mode 100644 examples/steinhardt/log.13Sept18.fcc.g++.4
 create mode 100644 examples/steinhardt/log.13Sept18.icos.g++.1
 create mode 100644 examples/steinhardt/log.13Sept18.icos.g++.4

diff --git a/examples/README b/examples/README
index dbfdb3363b..46148aea8b 100644
--- a/examples/README
+++ b/examples/README
@@ -105,6 +105,7 @@ shear:    sideways shear applied to 2d solid, with and without a void
 snap:     use of SNAP potential for Ta
 srd:      stochastic rotation dynamics (SRD) particles as solvent
 snap:     NVE dynamics for BCC tantalum crystal using SNAP potential
+steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom
 streitz:  Streitz-Mintmire potential for Al2O3
 tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
 threebody: regression test input for a variety of manybody potentials
diff --git a/examples/steinhardt/log.13Sept18.bcc.g++.1 b/examples/steinhardt/log.13Sept18.bcc.g++.1
new file mode 100644
index 0000000000..b0a82fca90
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.bcc.g++.1
@@ -0,0 +1,176 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for BCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		bcc 1.0
+Lattice spacing in x,y,z = 1.25992 1.25992 1.25992
+region		box block 0 3 0 3 0 3
+create_box	1 box
+Created orthogonal box = (0 0 0) to (3.77976 3.77976 3.77976)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 54 atoms
+  create_atoms CPU = 0.000282049 secs
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_style	lj/cut 3
+pair_coeff	* * 1.0 1.0 ${rcut}
+pair_coeff	* * 1.0 1.0 3
+
+# 14 neighbors, perfect crystal
+
+compute 	qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6]
+compute 	avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12]
+
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
+
+run		0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes
+Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avql[6] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] c_avwlhat[6] 
+       0            0   -7.8104466   -7.8104466 8.6570408e-17  0.036369648   0.51068823   0.42932247   0.19519122   0.40479919            0   0.15931737  0.013160601  0.058454791 -0.090130212 -0.049573639 
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 54 atoms
+
+209.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.537e-07  |            |       |100.00
+
+Nlocal:    54 ave 54 max 54 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1187 ave 1187 max 1187 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    4536 ave 4536 max 4536 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  9072 ave 9072 max 9072 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9072
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q2ref equal 0.0
+variable 	q4ref equal 0.036
+variable 	q6ref equal 0.511
+variable 	q8ref equal 0.429
+variable 	q10ref equal 0.195
+variable 	q12ref equal 0.405
+
+variable 	q2 equal c_avql[1]
+variable 	q4 equal c_avql[2]
+variable 	q6 equal c_avql[3]
+variable 	q8 equal c_avql[4]
+variable 	q10 equal c_avql[5]
+variable 	q12 equal c_avql[6]
+
+print "q2     = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)"
+q2     =   0.000000 delta =     0.0000
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.036370 delta =     0.0004
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.510688 delta =    -0.0003
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.429322 delta =     0.0003
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.195191 delta =     0.0002
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.404799 delta =    -0.0002
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w4hatref equal 0.159317
+variable 	w6hatref equal 0.013161
+variable 	w8hatref equal -0.058455
+variable 	w10hatref equal -0.090130
+
+variable 	w4hat equal c_avwlhat[2]
+variable 	w6hat equal c_avwlhat[3]
+variable 	w8hat equal c_avwlhat[4]
+variable 	w10hat equal c_avwlhat[5]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+w4hat  =   0.159317 delta =   0.000000
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =   0.013161 delta =  -0.000000
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+w8hat  =   0.058455 delta =   0.116910
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.090130 delta =  -0.000000
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.bcc.g++.4 b/examples/steinhardt/log.13Sept18.bcc.g++.4
new file mode 100644
index 0000000000..ee1f0c69c1
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.bcc.g++.4
@@ -0,0 +1,176 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for BCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		bcc 1.0
+Lattice spacing in x,y,z = 1.25992 1.25992 1.25992
+region		box block 0 3 0 3 0 3
+create_box	1 box
+Created orthogonal box = (0 0 0) to (3.77976 3.77976 3.77976)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 54 atoms
+  create_atoms CPU = 0.000533104 secs
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_style	lj/cut 3
+pair_coeff	* * 1.0 1.0 ${rcut}
+pair_coeff	* * 1.0 1.0 3
+
+# 14 neighbors, perfect crystal
+
+compute 	qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6]
+compute 	avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12]
+
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
+
+run		0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.722 | 3.722 | 3.722 Mbytes
+Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avql[6] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] c_avwlhat[6] 
+       0            0   -7.8104466   -7.8104466 8.6382997e-17  0.036369648   0.51068823   0.42932247   0.19519122   0.40479919            0   0.15931737  0.013160601  0.058454791 -0.090130212 -0.049573639 
+Loop time of 3.99351e-06 on 4 procs for 0 steps with 54 atoms
+
+87.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.994e-06  |            |       |100.00
+
+Nlocal:    13.5 ave 15 max 12 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    819.5 ave 821 max 818 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    1134 ave 1260 max 1008 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+FullNghs:  2268 ave 2520 max 2016 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 9072
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q2ref equal 0.0
+variable 	q4ref equal 0.036
+variable 	q6ref equal 0.511
+variable 	q8ref equal 0.429
+variable 	q10ref equal 0.195
+variable 	q12ref equal 0.405
+
+variable 	q2 equal c_avql[1]
+variable 	q4 equal c_avql[2]
+variable 	q6 equal c_avql[3]
+variable 	q8 equal c_avql[4]
+variable 	q10 equal c_avql[5]
+variable 	q12 equal c_avql[6]
+
+print "q2     = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)"
+q2     =   0.000000 delta =     0.0000
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.036370 delta =     0.0004
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.510688 delta =    -0.0003
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.429322 delta =     0.0003
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.195191 delta =     0.0002
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.404799 delta =    -0.0002
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w4hatref equal 0.159317
+variable 	w6hatref equal 0.013161
+variable 	w8hatref equal -0.058455
+variable 	w10hatref equal -0.090130
+
+variable 	w4hat equal c_avwlhat[2]
+variable 	w6hat equal c_avwlhat[3]
+variable 	w8hat equal c_avwlhat[4]
+variable 	w10hat equal c_avwlhat[5]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+w4hat  =   0.159317 delta =   0.000000
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =   0.013161 delta =  -0.000000
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+w8hat  =   0.058455 delta =   0.116910
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.090130 delta =  -0.000000
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.fcc.g++.1 b/examples/steinhardt/log.13Sept18.fcc.g++.1
new file mode 100644
index 0000000000..a34a33d7b1
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.fcc.g++.1
@@ -0,0 +1,172 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for FCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region		box block 0 3 0 3 0 3
+create_box	1 box
+Created orthogonal box = (0 0 0) to (4.7622 4.7622 4.7622)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 108 atoms
+  create_atoms CPU = 0.000289917 secs
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_style	lj/cut 3
+pair_coeff	* * 1.0 1.0 ${rcut}
+pair_coeff	* * 1.0 1.0 3
+
+# 12 neighbors, perfect crystal
+
+compute 	qlwlhat all orientorder/atom wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
+compute 	avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
+
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
+
+run		0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.767 | 3.767 | 3.767 Mbytes
+Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] 
+       0            0   -8.1295091   -8.1295091   0.19094065   0.57452426   0.40391456  0.012857043   0.60008302  -0.15931737 -0.013160601  0.058454791 -0.090130212  0.087390889 
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 108 atoms
+
+209.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.537e-07  |            |       |100.00
+
+Nlocal:    108 ave 108 max 108 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1580 ave 1580 max 1580 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    7560 ave 7560 max 7560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  15120 ave 15120 max 15120 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15120
+Ave neighs/atom = 140
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q4ref equal 0.190
+variable 	q6ref equal 0.575
+variable 	q8ref equal 0.404
+variable 	q10ref equal 0.013
+variable 	q12ref equal 0.600
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.190941 delta =     0.0009
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.574524 delta =    -0.0005
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.403915 delta =    -0.0001
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.012857 delta =    -0.0001
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.600083 delta =     0.0001
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w4hatref equal -0.159316
+variable 	w6hatref equal -0.013161
+variable 	w8hatref equal 0.058454
+variable 	w10hatref equal -0.090128
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+w4hat  =  -0.159317 delta =  -0.000001
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =  -0.013161 delta =   0.000000
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+w8hat  =   0.058455 delta =   0.000001
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.090130 delta =  -0.000002
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.fcc.g++.4 b/examples/steinhardt/log.13Sept18.fcc.g++.4
new file mode 100644
index 0000000000..8573488be6
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.fcc.g++.4
@@ -0,0 +1,172 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for FCC
+
+variable  	rcut equal 3.0
+
+boundary	p p p
+
+atom_style	atomic
+neighbor	0.3 bin
+neigh_modify	delay 5
+
+# create geometry
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region		box block 0 3 0 3 0 3
+create_box	1 box
+Created orthogonal box = (0 0 0) to (4.7622 4.7622 4.7622)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 108 atoms
+  create_atoms CPU = 0.000549078 secs
+
+mass		1 1.0
+
+# LJ potentials
+
+pair_style	lj/cut ${rcut}
+pair_style	lj/cut 3
+pair_coeff	* * 1.0 1.0 ${rcut}
+pair_coeff	* * 1.0 1.0 3
+
+# 12 neighbors, perfect crystal
+
+compute 	qlwlhat all orientorder/atom wl/hat yes
+compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
+compute 	avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
+
+thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]
+
+run		0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.737 | 3.737 | 3.737 Mbytes
+Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] 
+       0            0   -8.1295091   -8.1295091   0.19094065   0.57452426   0.40391456  0.012857043   0.60008302  -0.15931737 -0.013160601  0.058454791 -0.090130212  0.087390889 
+Loop time of 3.09944e-06 on 4 procs for 0 steps with 108 atoms
+
+88.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.099e-06  |            |       |100.00
+
+Nlocal:    27 ave 27 max 27 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    1053 ave 1053 max 1053 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    1890 ave 1890 max 1890 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  3780 ave 3780 max 3780 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15120
+Ave neighs/atom = 140
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q4ref equal 0.190
+variable 	q6ref equal 0.575
+variable 	q8ref equal 0.404
+variable 	q10ref equal 0.013
+variable 	q12ref equal 0.600
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.190941 delta =     0.0009
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.574524 delta =    -0.0005
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.403915 delta =    -0.0001
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.012857 delta =    -0.0001
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.600083 delta =     0.0001
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w4hatref equal -0.159316
+variable 	w6hatref equal -0.013161
+variable 	w8hatref equal 0.058454
+variable 	w10hatref equal -0.090128
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+
+print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
+w4hat  =  -0.159317 delta =  -0.000001
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =  -0.013161 delta =   0.000000
+print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
+w8hat  =   0.058455 delta =   0.000001
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.090130 delta =  -0.000002
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.icos.g++.1 b/examples/steinhardt/log.13Sept18.icos.g++.1
new file mode 100644
index 0000000000..f42fd346db
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.icos.g++.1
@@ -0,0 +1,235 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster
+# W_6_hat is sensitive to icosohedral order
+
+variable        rcut equal 1.2 # a bit bigger than LJ Rmin
+variable        rcutred equal 0.75 # a bit bigger than 1/sqrt(2)
+
+# create a perfect fcc crystallite
+
+atom_style	atomic
+boundary	s s s
+lattice		fcc 1.0 # neighbors at LJ Rmin
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region		box block 0 2 0 2 0 2
+create_box	1 box
+Created orthogonal box = (0 0 0) to (3.1748 3.1748 3.1748)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 63 atoms
+  create_atoms CPU = 0.000341177 secs
+mass		1 1.0
+
+region 		centralatom sphere 1 1 1 0.0 side in
+group 		centralatom region centralatom
+1 atoms in group centralatom
+
+region 		mysphere sphere 1 1 1 ${rcutred} side out
+region 		mysphere sphere 1 1 1 0.75 side out
+delete_atoms 	region mysphere
+Deleted 50 atoms, new total = 13
+
+# LJ potential
+
+pair_style	lj/cut 100.0
+pair_coeff	* * 1.0 1.0 100.0
+
+# define output for central atom
+
+compute 	qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL
+compute 	qlwlhat all orientorder/atom wl/hat yes cutoff 1.2 nnn NULL
+compute 	avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
+compute 	avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
+variable	q6 equal c_avql[2]
+variable	w6hat equal c_avwlhat[2]
+
+compute 	mype all pe/atom
+compute 	centralatompe centralatom reduce ave c_mype
+
+# gently equilibrate the crystallite
+
+velocity     	all create 0.001 482748
+fix	     	1 all nve
+neighbor	0.3 bin
+neigh_modify	every 1 check no delay 0
+timestep	0.003
+thermo_style    custom step temp epair etotal c_centralatompe v_q6 v_w6hat
+thermo		10
+
+run		10
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 100.3
+  ghost atom cutoff = 100.3
+  binsize = 50.15, bins = 1 1 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 60.87 | 60.87 | 60.87 Mbytes
+Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat 
+       0        0.001    -3.134107   -3.1327224           -6   0.57452426 -0.013160601 
+      10 0.0021974351   -3.1357656    -3.132723   -5.9995795   0.57450739 -0.013160482 
+Loop time of 0.210631 on 1 procs for 10 steps with 13 atoms
+
+Performance: 12305.887 tau/day, 47.476 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 |   0.0 |  0.01
+Neigh   | 0.13335    | 0.13335    | 0.13335    |   0.0 | 63.31
+Comm    | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 |   0.0 |  0.01
+Output  | 0.033121   | 0.033121   | 0.033121   |   0.0 | 15.72
+Modify  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.01
+Other   |            | 0.0441     |            |       | 20.94
+
+Nlocal:    13 ave 13 max 13 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    78 ave 78 max 78 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  156 ave 156 max 156 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 156
+Ave neighs/atom = 12
+Neighbor list builds = 10
+Dangerous builds not checked
+
+# quench to icosehedral cluster
+
+minimize      	1.0e-10 1.0e-6 100 1000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Per MPI rank memory allocation (min/avg/max) = 113 | 113 | 113 Mbytes
+Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat 
+      10 0.0021974351   -3.1357656    -3.132723   -5.9995795   0.57450739 -0.013160482 
+      20 0.0021974351   -3.1449631   -3.1419205   -5.9766502   0.57452794  -0.01317299 
+      30 0.0021974351    -3.377441   -3.3743984   -5.6930377   0.65479437  -0.16922776 
+      40 0.0021974351   -3.4096335   -3.4065909   -5.6325443   0.66328926  -0.16975382 
+      49 0.0021974351    -3.409754   -3.4067114   -5.6323333   0.66332496  -0.16975389 
+Loop time of 0.0821278 on 1 procs for 39 steps with 13 atoms
+
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+        -3.13576562743     -3.40975395481     -3.40975395503
+  Force two-norm initial, final = 6.44841 0.000945077
+  Force max component initial, final = 1.43234 0.000348946
+  Final line search alpha, max atom move = 1 0.000348946
+  Iterations, force evaluations = 39 94
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.00020051 | 0.00020051 | 0.00020051 |   0.0 |  0.24
+Neigh   | 0.024762   | 0.024762   | 0.024762   |   0.0 | 30.15
+Comm    | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 |   0.0 |  0.02
+Output  | 0.048263   | 0.048263   | 0.048263   |   0.0 | 58.77
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.00889    |            |       | 10.82
+
+Nlocal:    13 ave 13 max 13 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    78 ave 78 max 78 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  156 ave 156 max 156 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 156
+Ave neighs/atom = 12
+Neighbor list builds = 3
+Dangerous builds not checked
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q4ref equal 0.0
+variable 	q6ref equal 0.663
+variable 	q8ref equal 0.0
+variable 	q10ref equal 0.363
+variable 	q12ref equal 0.585
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.000002 delta =     0.0000
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.663325 delta =     0.0003
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.000003 delta =     0.0000
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.362951 delta =    -0.0000
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.585423 delta =     0.0004
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w6hatref equal -0.169754
+variable 	w10hatref equal -0.093967
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+variable 	w12hat equal c_avwlhat[5]
+
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =  -0.169754 delta =   0.000000
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.093968 delta =  -0.000001
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+
+Total wall time: 0:00:00
diff --git a/examples/steinhardt/log.13Sept18.icos.g++.4 b/examples/steinhardt/log.13Sept18.icos.g++.4
new file mode 100644
index 0000000000..d64e179c8f
--- /dev/null
+++ b/examples/steinhardt/log.13Sept18.icos.g++.4
@@ -0,0 +1,235 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster
+# W_6_hat is sensitive to icosohedral order
+
+variable        rcut equal 1.2 # a bit bigger than LJ Rmin
+variable        rcutred equal 0.75 # a bit bigger than 1/sqrt(2)
+
+# create a perfect fcc crystallite
+
+atom_style	atomic
+boundary	s s s
+lattice		fcc 1.0 # neighbors at LJ Rmin
+Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
+region		box block 0 2 0 2 0 2
+create_box	1 box
+Created orthogonal box = (0 0 0) to (3.1748 3.1748 3.1748)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 63 atoms
+  create_atoms CPU = 0.000592947 secs
+mass		1 1.0
+
+region 		centralatom sphere 1 1 1 0.0 side in
+group 		centralatom region centralatom
+1 atoms in group centralatom
+
+region 		mysphere sphere 1 1 1 ${rcutred} side out
+region 		mysphere sphere 1 1 1 0.75 side out
+delete_atoms 	region mysphere
+Deleted 50 atoms, new total = 13
+
+# LJ potential
+
+pair_style	lj/cut 100.0
+pair_coeff	* * 1.0 1.0 100.0
+
+# define output for central atom
+
+compute 	qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL
+compute 	qlwlhat all orientorder/atom wl/hat yes cutoff 1.2 nnn NULL
+compute 	avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
+compute 	avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]
+variable	q6 equal c_avql[2]
+variable	w6hat equal c_avwlhat[2]
+
+compute 	mype all pe/atom
+compute 	centralatompe centralatom reduce ave c_mype
+
+# gently equilibrate the crystallite
+
+velocity     	all create 0.001 482748
+fix	     	1 all nve
+neighbor	0.3 bin
+neigh_modify	every 1 check no delay 0
+timestep	0.003
+thermo_style    custom step temp epair etotal c_centralatompe v_q6 v_w6hat
+thermo		10
+
+run		10
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 100.3
+  ghost atom cutoff = 100.3
+  binsize = 50.15, bins = 1 1 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute orientorder/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 60.76 | 60.76 | 60.76 Mbytes
+Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat 
+       0        0.001    -3.134107   -3.1327224           -6   0.57452426 -0.013160601 
+      10 0.0021821015   -3.1357444    -3.132723   -5.9994885   0.57450756 -0.013160431 
+Loop time of 0.15387 on 4 procs for 10 steps with 13 atoms
+
+Performance: 16845.410 tau/day, 64.990 timesteps/s
+99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.7752e-06 | 1.7285e-05 | 2.9087e-05 |   0.0 |  0.01
+Neigh   | 0.055218   | 0.065482   | 0.073829   |   2.9 | 42.56
+Comm    | 0.0061202  | 0.018279   | 0.028283   |   6.3 | 11.88
+Output  | 0.020282   | 0.020287   | 0.020298   |   0.0 | 13.18
+Modify  | 2.7895e-05 | 2.8968e-05 | 2.9802e-05 |   0.0 |  0.02
+Other   |            | 0.04978    |            |       | 32.35
+
+Nlocal:    3.25 ave 4 max 2 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost:    9.75 ave 11 max 9 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    19.5 ave 35 max 7 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+FullNghs:  39 ave 48 max 24 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+
+Total # of neighbors = 156
+Ave neighs/atom = 12
+Neighbor list builds = 10
+Dangerous builds not checked
+
+# quench to icosehedral cluster
+
+minimize      	1.0e-10 1.0e-6 100 1000
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Per MPI rank memory allocation (min/avg/max) = 112.9 | 112.9 | 112.9 Mbytes
+Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat 
+      10 0.0021821015   -3.1357444    -3.132723   -5.9994885   0.57450756 -0.013160431 
+      20 0.0021821015   -3.1449613   -3.1419399   -5.9764731   0.57452454  -0.01316152 
+      30 0.0021821015   -3.3366586   -3.3336372   -5.7717004   0.63679987  -0.16411081 
+      40 0.0021821015   -3.4097262   -3.4067048   -5.6321229   0.66331761  -0.16975374 
+      49 0.0021821015    -3.409754   -3.4067326   -5.6323347   0.66332496  -0.16975389 
+Loop time of 0.0932837 on 4 procs for 39 steps with 13 atoms
+
+97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+        -3.13574438249     -3.40975395519     -3.40975395529
+  Force two-norm initial, final = 6.46606 0.000429142
+  Force max component initial, final = 1.45519 0.000196446
+  Final line search alpha, max atom move = 1 0.000196446
+  Iterations, force evaluations = 39 98
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.4121e-05 | 9.0897e-05 | 0.00014281 |   0.0 |  0.10
+Neigh   | 0.019662   | 0.02379    | 0.03176    |   3.0 | 25.50
+Comm    | 0.0072601  | 0.014304   | 0.019575   |   3.8 | 15.33
+Output  | 0.033646   | 0.033654   | 0.03368    |   0.0 | 36.08
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.02144    |            |       | 22.99
+
+Nlocal:    3.25 ave 6 max 1 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Nghost:    9.75 ave 12 max 7 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:    19.5 ave 49 max 1 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+FullNghs:  39 ave 72 max 12 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+
+Total # of neighbors = 156
+Ave neighs/atom = 12
+Neighbor list builds = 5
+Dangerous builds not checked
+
+# check Q_l values
+
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+print "Comparison with reference values of Q_l "
+Comparison with reference values of Q_l 
+print "   [Table I in W. Mickel, S. C. Kapfer,"
+   [Table I in W. Mickel, S. C. Kapfer,
+print "   G. E. Schroeder-Turkand, K. Mecke, "
+   G. E. Schroeder-Turkand, K. Mecke, 
+print "   J. Chem. Phys. 138, 044501 (2013).]"
+   J. Chem. Phys. 138, 044501 (2013).]
+print " "
+ 
+
+variable 	q4ref equal 0.0
+variable 	q6ref equal 0.663
+variable 	q8ref equal 0.0
+variable 	q10ref equal 0.363
+variable 	q12ref equal 0.585
+
+variable 	q4 equal c_avql[1]
+variable 	q6 equal c_avql[2]
+variable 	q8 equal c_avql[3]
+variable 	q10 equal c_avql[4]
+variable 	q12 equal c_avql[5]
+
+print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
+q4     =   0.000001 delta =     0.0000
+print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
+q6     =   0.663325 delta =     0.0003
+print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
+q8     =   0.000002 delta =     0.0000
+print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
+q10    =   0.362951 delta =    -0.0000
+print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
+q12    =   0.585423 delta =     0.0004
+
+# check W_l_hat values
+
+print " "
+ 
+print "Comparison with reference values of W_l_hat"
+Comparison with reference values of W_l_hat
+print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
+   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
+print "   Phys. Rev. B 28, 784 (1983).]"
+   Phys. Rev. B 28, 784 (1983).]
+print " "
+ 
+
+variable 	w6hatref equal -0.169754
+variable 	w10hatref equal -0.093967
+
+variable 	w4hat equal c_avwlhat[1]
+variable 	w6hat equal c_avwlhat[2]
+variable 	w8hat equal c_avwlhat[3]
+variable 	w10hat equal c_avwlhat[4]
+variable 	w12hat equal c_avwlhat[5]
+
+print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
+w6hat  =  -0.169754 delta =   0.000000
+print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
+w10hat =  -0.093968 delta =  -0.000001
+print " "
+ 
+print "*******************************************************************"
+*******************************************************************
+print " "
+ 
+
+Total wall time: 0:00:00

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 140/192] 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 141/192] 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 142/192] 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 143/192] removed text referencing removed graphs

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

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

From 66ddcd86a31e85b0f4f569dd27a7911755857448 Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Tue, 17 Sep 2019 02:50:37 -0700
Subject: [PATCH 144/192] USER-INTEL: Explictly disabling G2S opts to improve
 lj/cut, eam, and dpd performance. Removing -fno-alias flag from Makefiles due
 to issues with 2019 compilers and adding explicit _noalias qualifier for some
 variables to compensate.

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

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

From 3e4f1d1cb8e088a61e2b04bfd7b959275193f1cf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 08:02:30 -0400
Subject: [PATCH 145/192] replace tabs

---
 doc/src/Build_basics.txt | 18 +++++++++---------
 doc/src/Build_extras.txt | 10 +++++-----
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt
index 04e11009af..cde1055419 100644
--- a/doc/src/Build_basics.txt
+++ b/doc/src/Build_basics.txt
@@ -51,7 +51,7 @@ Serial build (see src/MAKE/Makefile.serial):
 
 MPI_INC =       -I../STUBS
 MPI_PATH =      -L../STUBS
-MPI_LIB =	-lmpi_stubs :pre
+MPI_LIB =       -lmpi_stubs :pre
 
 For a parallel build, if MPI is installed on your system in the usual
 place (e.g. under /usr/local), you do not need to specify the 3
@@ -183,17 +183,17 @@ want.
 
 Parallel build (see src/MAKE/Makefile.mpi):
 
-CC =		mpicxx
-CCFLAGS =	-g -O3
-LINK =		mpicxx
-LINKFLAGS =	-g -O :pre
+CC =            mpicxx
+CCFLAGS =       -g -O3
+LINK =          mpicxx
+LINKFLAGS =     -g -O :pre
 
 Serial build (see src/MAKE/Makefile.serial):
 
-CC =		g++
-CCFLAGS =	-g -O3
-LINK =		g++
-LINKFLAGS =	-g -O :pre
+CC =            g++
+CCFLAGS =       -g -O3
+LINK =          g++
+LINKFLAGS =     -g -O :pre
 
 The "compiler/linker settings" section of a Makefile.machine lists
 compiler and linker settings for your C++ compiler, including
diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 92b6314004..0a25a344ca 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -302,7 +302,7 @@ files.
 
 KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
 export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
-CC =		mpicxx :pre
+CC =            mpicxx :pre
 
 :line
 
@@ -849,15 +849,15 @@ additional information.
 For CPUs:
 
 OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS)
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
+CCFLAGS =       -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+LINKFLAGS =     -g -qopenmp $(OPTFLAGS)
 LIB =           -ltbbmalloc :pre
 
 For KNLs:
 
 OPTFLAGS =      -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
-CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS)
-LINKFLAGS =	-g -qopenmp $(OPTFLAGS)
+CCFLAGS =       -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS)
+LINKFLAGS =     -g -qopenmp $(OPTFLAGS)
 LIB =           -ltbbmalloc :pre
 
 :line

From b2c6244b793ff95fcc160457c6e39f9160e89a10 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 08:24:40 -0400
Subject: [PATCH 146/192] fix typos

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

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

From 0c9697a68537d431116fb8b57caf4bcbfc947c01 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 08:33:25 -0400
Subject: [PATCH 147/192] documentation whitespace cleanup

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

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

From 27f9ae1017003ff19a074ef33e4bbc387997c278 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 08:37:32 -0400
Subject: [PATCH 148/192] evil tab removal

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

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

From 7f037b6c3053d36ba51c2426a1f006abbf7be083 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 12:05:04 -0400
Subject: [PATCH 149/192] some more whitespace cleanup

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

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

From 5cf0a5bf6d30fd87d093a909aec5febc93c9ce99 Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Tue, 17 Sep 2019 09:31:51 -0700
Subject: [PATCH 150/192] USER-INTEL: Reverting whitespace in Makefiles from
 last changes.

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

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

From 8ff6122560d2e6f83035cd6b3dbd70f82c86f348 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 14:48:11 -0400
Subject: [PATCH 151/192] correct documentation of improper style fourier

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

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

From d4d5f241ebe1e49bbb2c3ae16dbc9fc217b2a75c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 14:48:58 -0400
Subject: [PATCH 152/192] use improper style fourier instead of non-existing
 style opls

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

diff --git a/examples/USER/drude/toluene/data.toluene b/examples/USER/drude/toluene/data.toluene
index 48d44016d7..d67af7c311 100644
--- a/examples/USER/drude/toluene/data.toluene
+++ b/examples/USER/drude/toluene/data.toluene
@@ -79,10 +79,10 @@ Dihedral Coeffs
 
 Improper Coeffs
 
-   1    0.0000    2.1999    0.0000    0.0000 # CAO-CAO-CAT-CTT
-   2    0.0000    2.1999    0.0000    0.0000 # CAT-CAM-CAO-HAT
-   3    0.0000    2.1999    0.0000    0.0000 # CAO-CAP-CAM-HAT
-   4    0.0000    2.1999    0.0000    0.0000 # CAM-CAM-CAP-HAT
+   1    2.1999    0.0000    0.0000   -1.0000 0 # CAO-CAO-CAT-CTT
+   2    2.1999    0.0000    0.0000   -1.0000 0 # CAT-CAM-CAO-HAT
+   3    2.1999    0.0000    0.0000   -1.0000 0 # CAO-CAP-CAM-HAT
+   4    2.1999    0.0000    0.0000   -1.0000 0 # CAM-CAM-CAP-HAT
 
 Atoms
 
diff --git a/examples/USER/drude/toluene/in.toluene.lang b/examples/USER/drude/toluene/in.toluene.lang
index 8f00c24a4b..ba40a3bcde 100644
--- a/examples/USER/drude/toluene/in.toluene.lang
+++ b/examples/USER/drude/toluene/in.toluene.lang
@@ -7,7 +7,7 @@ atom_style full
 bond_style harmonic
 angle_style harmonic
 dihedral_style opls
-improper_style opls
+improper_style fourier
 special_bonds lj/coul 0.0 0.0 0.5
 
 pair_style lj/cut/thole/long 2.600 8.0 8.0
@@ -109,7 +109,7 @@ fix fNPH all nve
 
 compute cTEMP all temp/drude
 
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
 thermo 50
 
 timestep 0.5
diff --git a/examples/USER/drude/toluene/in.toluene.nh b/examples/USER/drude/toluene/in.toluene.nh
index 05b35ca919..7a5aecc579 100644
--- a/examples/USER/drude/toluene/in.toluene.nh
+++ b/examples/USER/drude/toluene/in.toluene.nh
@@ -7,7 +7,7 @@ atom_style full
 bond_style harmonic
 angle_style harmonic
 dihedral_style opls
-improper_style opls
+improper_style fourier
 special_bonds lj/coul 0.0 0.0 0.5
 
 pair_style lj/cut/thole/long 2.600 8.0 8.0
@@ -115,7 +115,7 @@ fix fINVERSE all drude/transform/inverse
 
 fix fMOMENTUM all momentum 100 linear 1 1 1
 
-thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
 thermo 50
 
 timestep 0.5
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1 b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1
deleted file mode 100644
index 08cc2f0f5c..0000000000
--- a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Langevin)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-ERROR: Unknown improper style opls (src/force.cpp:634)
-Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4 b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4
deleted file mode 100644
index 08cc2f0f5c..0000000000
--- a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Langevin)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-ERROR: Unknown improper style opls (src/force.cpp:634)
-Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1 b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1
deleted file mode 100644
index a6807f8ee1..0000000000
--- a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Nose-Hoover)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-ERROR: Unknown improper style opls (src/force.cpp:634)
-Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4 b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4
deleted file mode 100644
index a6807f8ee1..0000000000
--- a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4
+++ /dev/null
@@ -1,14 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 250 toluene system for drude polarizability example (Nose-Hoover)
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-improper_style opls
-ERROR: Unknown improper style opls (src/force.cpp:634)
-Last command: improper_style opls
diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1 b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1
new file mode 100644
index 0000000000..71ffdb0c8c
--- /dev/null
+++ b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1
@@ -0,0 +1,254 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Langevin)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style fourier
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/thole/long 2.600 8.0 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.toluene extra/special/per/atom 1
+  orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  5500 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  8 = max dihedrals/atom
+  scanning impropers ...
+  2 = max impropers/atom
+  reading bonds ...
+  5500 bonds
+  reading angles ...
+  6000 angles
+  reading dihedrals ...
+  6000 dihedrals
+  reading impropers ...
+  1500 impropers
+  5 = max # of 1-2 neighbors
+  10 = max # of 1-3 neighbors
+  16 = max # of 1-4 neighbors
+  20 = max # of special neighbors
+  special bonds CPU = 0.00199628 secs
+  read_data CPU = 0.0169649 secs
+
+comm_modify vel yes
+
+group gTOLUENE molecule 1:250
+5500 atoms in group gTOLUENE
+group gCORES type 1 2 3 4 5 6 7
+3750 atoms in group gCORES
+group gDRUDES type 8 9 10 11 12
+1750 atoms in group gDRUDES
+
+pair_coeff    1    1 0.069998 3.550000 1.620000 # CAT CAT
+pair_coeff    1    2 0.069998 3.550000 1.620000 # CAT CAO
+pair_coeff    1    3 0.069998 3.550000 1.620000 # CAT CAM
+pair_coeff    1    4 0.069998 3.550000 1.620000 # CAT CAP
+pair_coeff    1    5 0.067968 3.524911 1.620000 # CAT CTT
+pair_coeff    1    6 0.045825 2.931041 0.000000 # CAT HAT
+pair_coeff    1    7 0.045825 2.931041 0.000000 # CAT HT
+pair_coeff    2    2 0.069998 3.550000 1.620000 # CAO CAO
+pair_coeff    2    3 0.069998 3.550000 1.620000 # CAO CAM
+pair_coeff    2    4 0.069998 3.550000 1.620000 # CAO CAP
+pair_coeff    2    5 0.067968 3.524911 1.620000 # CAO CTT
+pair_coeff    2    6 0.045825 2.931041 0.000000 # CAO HAT
+pair_coeff    2    7 0.045825 2.931041 0.000000 # CAO HT
+pair_coeff    3    3 0.069998 3.550000 1.620000 # CAM CAM
+pair_coeff    3    4 0.069998 3.550000 1.620000 # CAM CAP
+pair_coeff    3    5 0.067968 3.524911 1.620000 # CAM CTT
+pair_coeff    3    6 0.045825 2.931041 0.000000 # CAM HAT
+pair_coeff    3    7 0.045825 2.931041 0.000000 # CAM HT
+pair_coeff    4    4 0.069998 3.550000 1.620000 # CAP CAP
+pair_coeff    4    5 0.067968 3.524911 1.620000 # CAP CTT
+pair_coeff    4    6 0.045825 2.931041 0.000000 # CAP HAT
+pair_coeff    4    7 0.045825 2.931041 0.000000 # CAP HT
+pair_coeff    5    5 0.065997 3.500000 1.620000 # CTT CTT
+pair_coeff    5    6 0.044496 2.910326 0.000000 # CTT HAT
+pair_coeff    5    7 0.044496 2.910326 0.000000 # CTT HT
+pair_coeff    6    6 0.029999 2.420000 0.000000 # HAT HAT
+pair_coeff    6    7 0.029999 2.420000 0.000000 # HAT HT
+pair_coeff    7    7 0.029999 2.420000 0.000000 # HT HT
+pair_coeff    1    8 0.000000 0.000000 1.620000 # CAT D_CAT
+pair_coeff    1    9 0.000000 0.000000 1.620000 # CAT D_CAO
+pair_coeff    1   10 0.000000 0.000000 1.620000 # CAT D_CAM
+pair_coeff    1   11 0.000000 0.000000 1.620000 # CAT D_CAP
+pair_coeff    1   12 0.000000 0.000000 1.620000 # CAT D_CTT
+pair_coeff    2    8 0.000000 0.000000 1.620000 # CAO D_CAT
+pair_coeff    2    9 0.000000 0.000000 1.620000 # CAO D_CAO
+pair_coeff    2   10 0.000000 0.000000 1.620000 # CAO D_CAM
+pair_coeff    2   11 0.000000 0.000000 1.620000 # CAO D_CAP
+pair_coeff    2   12 0.000000 0.000000 1.620000 # CAO D_CTT
+pair_coeff    3    8 0.000000 0.000000 1.620000 # CAM D_CAT
+pair_coeff    3    9 0.000000 0.000000 1.620000 # CAM D_CAO
+pair_coeff    3   10 0.000000 0.000000 1.620000 # CAM D_CAM
+pair_coeff    3   11 0.000000 0.000000 1.620000 # CAM D_CAP
+pair_coeff    3   12 0.000000 0.000000 1.620000 # CAM D_CTT
+pair_coeff    4    8 0.000000 0.000000 1.620000 # CAP D_CAT
+pair_coeff    4    9 0.000000 0.000000 1.620000 # CAP D_CAO
+pair_coeff    4   10 0.000000 0.000000 1.620000 # CAP D_CAM
+pair_coeff    4   11 0.000000 0.000000 1.620000 # CAP D_CAP
+pair_coeff    4   12 0.000000 0.000000 1.620000 # CAP D_CTT
+pair_coeff    5    8 0.000000 0.000000 1.620000 # CTT D_CAT
+pair_coeff    5    9 0.000000 0.000000 1.620000 # CTT D_CAO
+pair_coeff    5   10 0.000000 0.000000 1.620000 # CTT D_CAM
+pair_coeff    5   11 0.000000 0.000000 1.620000 # CTT D_CAP
+pair_coeff    5   12 0.000000 0.000000 1.620000 # CTT D_CTT
+pair_coeff    8    8 0.000000 0.000000 1.620000 # D_CAT D_CAT
+pair_coeff    8    9 0.000000 0.000000 1.620000 # D_CAT D_CAO
+pair_coeff    8   10 0.000000 0.000000 1.620000 # D_CAT D_CAM
+pair_coeff    8   11 0.000000 0.000000 1.620000 # D_CAT D_CAP
+pair_coeff    8   12 0.000000 0.000000 1.620000 # D_CAT D_CTT
+pair_coeff    9    9 0.000000 0.000000 1.620000 # D_CAO D_CAO
+pair_coeff    9   10 0.000000 0.000000 1.620000 # D_CAO D_CAM
+pair_coeff    9   11 0.000000 0.000000 1.620000 # D_CAO D_CAP
+pair_coeff    9   12 0.000000 0.000000 1.620000 # D_CAO D_CTT
+pair_coeff   10   10 0.000000 0.000000 1.620000 # D_CAM D_CAM
+pair_coeff   10   11 0.000000 0.000000 1.620000 # D_CAM D_CAP
+pair_coeff   10   12 0.000000 0.000000 1.620000 # D_CAM D_CTT
+pair_coeff   11   11 0.000000 0.000000 1.620000 # D_CAP D_CAP
+pair_coeff   11   12 0.000000 0.000000 1.620000 # D_CAP D_CTT
+pair_coeff   12   12 0.000000 0.000000 1.620000 # D_CTT D_CTT
+
+neighbor 2.0 bin
+
+variable vTEMP   equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS  equal 1.0
+
+velocity gCORES  create ${vTEMP} 12345
+velocity gCORES  create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C C C C N N D D D D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
+  1250 = # of size 2 clusters
+  0 = # of size 3 clusters
+  250 = # of size 4 clusters
+  0 = # of frozen angles
+  find clusters CPU = 0.000807762 secs
+
+fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
+fix fNPH all nve
+
+compute cTEMP all temp/drude
+
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
+  G vector (1/distance) = 0.382011
+  grid = 40 40 40
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0325934
+  estimated relative force accuracy = 9.8154e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 103823 64000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 19
+New max number of 1-2 to 1-4 neighbors: 20 (+1)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10
+  ghost atom cutoff = 10
+  binsize = 5, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/thole/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes
+Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
+       0    11086.347    2910.7282    202.07402    8175.6191    6565.4851    20.333365 1.0706727e-06     -3299.85    4972.8631    1306116.6   -1306199.8     40273.68    48631.318    314.89553    3.1777821 
+      50    4782.1702    4728.7435    328.28767    53.426722    1812.2203    685.37824    683.70917   -3277.1645    797.34329    1305983.2   -1306631.2    16874.358    48631.318    448.52419    116.25477 
+     100    2906.0879    3699.8031    256.85465    -793.7152    978.15364    778.36908    862.30899   -3270.1722    468.44888    1306096.8   -1306707.6    15631.384    48631.318    382.26408    35.748403 
+     150    2089.0918    3593.0499    249.44342   -1503.9581    751.32283    803.47802     668.4757   -3277.5983    128.17444    1306138.5   -1306716.3     15193.04    48631.318    384.75632    10.892446 
+     200    1547.3302     3248.639    225.53309   -1701.3089    699.65977    814.31164    692.83227   -3276.3957   -66.671816    1306160.9   -1306725.9    13787.676    48631.318    351.28242    3.8458668 
+     250    1177.9323     3095.949    214.93276   -1918.0167    688.87262    842.44531    615.89218   -3278.4465   -210.06178    1306154.3     -1306731    8808.5835    48631.318     335.8115    1.8330994 
+     300    895.90313    2870.3451    199.27046    -1974.442    734.95873    858.58147    624.00862   -3278.6022   -342.01951    1306163.6     -1306735    3388.4841    48631.318    311.56815    1.2987715 
+     350    669.25785    2764.9587    191.95413   -2095.7009    662.44028    860.79714    602.69567    -3278.776   -376.37081    1306172.3   -1306738.8    8494.9184    48631.318    300.19414    1.1358594 
+     400    531.21609    2722.6775    189.01881   -2191.4614    684.34049    868.77818    576.86096   -3280.1649   -459.66591      1306160   -1306741.6    6726.3087    48631.318    295.59622    1.1315427 
+     450    427.05425    2611.7588     181.3184   -2184.7046     719.2042    891.88178     591.2282    -3279.339   -534.65069    1306172.2   -1306745.2    2398.5394    48631.318    283.56126    1.0726045 
+     500    310.44891    2556.0967    177.45412   -2245.6477    720.86526    841.50195     586.3417   -3279.3029   -539.81715    1306169.5   -1306744.8     3028.595    48631.318    277.52314    1.0406334 
+     550    207.83114    2531.3051    175.73299   -2323.4739    674.71188     855.2132    555.53227   -3280.0378   -553.93222    1306171.9   -1306746.9    4609.4408    48631.318    274.80629    1.0748601 
+     600     88.81557    2459.9059    170.77619   -2371.0903     692.4485    834.47484    550.85905   -3280.9086   -595.31802    1306171.4     -1306744    2107.9995    48631.318    267.06312    1.0301965 
+     650    75.616307    2416.9747    167.79573   -2341.3584    703.57186    869.98959    564.81201   -3280.7522    -619.8016      1306168   -1306747.2    1236.4829    48631.318     262.3542    1.0968447 
+     700    49.832719    2415.7344    167.70963   -2365.9017    683.61663    882.67915    555.23571   -3280.7778   -615.06862    1306159.9   -1306751.4    2985.7048    48631.318    262.23095    1.0762424 
+     750    41.513638     2427.218    168.50687   -2385.7044    698.87619     863.2938    564.58197   -3280.0156   -637.29964    1306160.1   -1306755.3     1653.117    48631.318    263.49803    1.0451977 
+     800    109.53032    2481.9041    172.30339   -2372.3738    697.22709    897.36555    561.28745   -3280.6784   -651.29564      1306155   -1306751.3    1219.8761    48631.318    269.43698    1.0647792 
+     850    98.142203    2502.3132    173.72026    -2404.171     696.5382    878.83293    566.44302   -3280.2837   -663.94587    1306155.6   -1306757.4    1122.7487    48631.318    271.67716     1.030267 
+     900    62.992675    2409.7324    167.29295   -2346.7397    722.00541    896.64662    560.66083   -3279.4915   -644.05458    1306153.6   -1306756.1     1604.295    48631.318    261.58656    1.0609836 
+     950    5.6677468    2403.5067    166.86073    -2397.839    725.07222    891.00249    556.81977   -3279.7848   -672.66389      1306141   -1306759.2    1019.1694    48631.318    260.91187    1.0562387 
+    1000    38.526968      2444.97    169.73928   -2406.4431    704.72993    920.68493    534.59035   -3281.2673   -667.78091    1306141.1   -1306758.5    486.79846    48631.318    265.39928     1.098473 
+    1050    21.698026    2388.6306    165.82798   -2366.9326    712.15539    934.39244    546.92027   -3281.1469    -654.7449    1306137.4   -1306761.9    1556.1256    48631.318    259.28203    1.0760765 
+    1100   -26.971225    2433.8428    168.96678    -2460.814    710.11081    881.19212    524.51547   -3281.7925   -667.53202    1306137.1   -1306764.4    1203.8971    48631.318    264.20441    1.0706085 
+    1150   -49.171269    2375.9688    164.94895     -2425.14    729.78127    918.79575    518.21967   -3281.6542    -675.7239    1306130.4     -1306765    229.44016    48631.318    257.89845     1.086519 
+    1200   -53.421342    2422.0091    168.14524   -2475.4304    710.67274     884.2589    523.32524   -3282.2275   -674.49333    1306130.9   -1306767.9   -131.09655    48631.318    262.91124    1.0804821 
+    1250   -58.534776    2394.4031    166.22873   -2452.9378    680.27486    909.58096    532.81959   -3281.5551   -653.13731      1306127   -1306767.9    546.96357    48631.318    259.92916    1.0424914 
+    1300   -24.151217    2431.9902    168.83817   -2456.1414    681.27127    919.39245    536.41899   -3281.3717   -661.90875    1306121.6   -1306771.5    1455.7512    48631.318    264.00712    1.0630558 
+    1350   -38.973062    2438.6194     169.2984   -2477.5925    707.96118    912.62518    519.44533   -3281.6739   -687.67183    1306126.1   -1306774.4   -1470.4442    48631.318    264.70225    1.1091537 
+    1400    11.896539    2384.5407    165.54404   -2372.6442    719.03374    950.93261     550.5639   -3280.4581    -663.4921      1306122   -1306771.3    465.12854    48631.318    258.83564    1.0785364 
+    1450   -13.118691    2436.6246    169.15991   -2449.7433    661.04397    933.07103    561.29537   -3280.6997   -672.68495    1306123.9   -1306775.7   -108.46564    48631.318    264.50636    1.0718787 
+    1500   -38.151755    2417.4849    167.83116   -2455.6367    688.81484    892.35701    565.29013   -3279.6716    -662.1817    1306116.9   -1306777.2    517.89634    48631.318    262.44549    1.0338083 
+    1550   -71.663334    2405.7016    167.01311   -2477.3649    681.78925    876.31247      559.003    -3280.451   -649.16641    1306112.8   -1306777.7    925.49349    48631.318      261.148    1.0609731 
+    1600   -13.900431     2419.481    167.96973   -2433.3814    718.46559    909.67964    559.06779   -3280.8163    -667.6092      1306108   -1306780.2     13.95808    48631.318    262.63632     1.080229 
+    1650   -16.403222     2431.075    168.77464   -2447.4783    710.99509    907.65662    551.60307   -3279.8852   -661.52624    1306104.5   -1306780.8    726.89923    48631.318    263.91553    1.0489963 
+    1700   -18.555086    2438.2062    169.26971   -2456.7613    665.90475    943.02217    542.86579   -3280.9017   -657.99229      1306108   -1306777.7    801.41078    48631.318    264.67663    1.0750708 
+    1750   -6.9249446    2443.9707     169.6699   -2450.8956    733.23573    890.06857    560.83229    -3280.362   -670.93883    1306098.3   -1306782.1    47.037748    48631.318    265.30892    1.0661143 
+    1800   -21.686222    2434.3375    169.00113   -2456.0237    729.35297     899.9733    561.59516   -3280.4727   -680.98901    1306096.5     -1306782    495.63617    48631.318    264.25723    1.0723683 
+    1850   -72.916947    2408.8254    167.22998   -2481.7423    683.24984    904.13282    549.97726   -3279.6699   -652.63212    1306099.2     -1306786   -120.61674    48631.318    261.48504    1.0659808 
+    1900     -55.4099     2415.455    167.69023   -2470.8649     700.4473    904.72264     565.5266   -3280.4533   -673.23082    1306099.6   -1306787.4    202.15936    48631.318    262.20353    1.0709756 
+    1950   -79.877997    2409.2307    167.25812   -2489.1087     695.9536     894.4541     564.7034   -3279.3581   -680.33472    1306100.8   -1306785.3    213.72828    48631.318    261.52921    1.0658433 
+    2000   -102.20457    2399.4263    166.57746   -2501.6309    689.67819    894.58596    565.53233   -3280.7595   -680.39032    1306096.4   -1306786.6    1113.7499    48631.318    260.46311    1.0647045 
+Loop time of 68.4185 on 1 procs for 2000 steps with 5500 atoms
+
+Performance: 1.263 ns/day, 19.005 hours/ns, 29.232 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 48.825     | 48.825     | 48.825     |   0.0 | 71.36
+Bond    | 2.8852     | 2.8852     | 2.8852     |   0.0 |  4.22
+Kspace  | 13.795     | 13.795     | 13.795     |   0.0 | 20.16
+Neigh   | 1.0731     | 1.0731     | 1.0731     |   0.0 |  1.57
+Comm    | 0.27067    | 0.27067    | 0.27067    |   0.0 |  0.40
+Output  | 0.0031168  | 0.0031168  | 0.0031168  |   0.0 |  0.00
+Modify  | 1.5207     | 1.5207     | 1.5207     |   0.0 |  2.22
+Other   |            | 0.04541    |            |       |  0.07
+
+Nlocal:    5500 ave 5500 max 5500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    13157 ave 13157 max 13157 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.33822e+06 ave 1.33822e+06 max 1.33822e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1338215
+Ave neighs/atom = 243.312
+Ave special neighs/atom = 15.6364
+Neighbor list builds = 32
+Dangerous builds = 0
+Total wall time: 0:01:08
diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4 b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4
new file mode 100644
index 0000000000..df7d58ac88
--- /dev/null
+++ b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4
@@ -0,0 +1,254 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Langevin)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style fourier
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/thole/long 2.600 8.0 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.toluene extra/special/per/atom 1
+  orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  5500 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  8 = max dihedrals/atom
+  scanning impropers ...
+  2 = max impropers/atom
+  reading bonds ...
+  5500 bonds
+  reading angles ...
+  6000 angles
+  reading dihedrals ...
+  6000 dihedrals
+  reading impropers ...
+  1500 impropers
+  5 = max # of 1-2 neighbors
+  10 = max # of 1-3 neighbors
+  16 = max # of 1-4 neighbors
+  20 = max # of special neighbors
+  special bonds CPU = 0.000747919 secs
+  read_data CPU = 0.0168228 secs
+
+comm_modify vel yes
+
+group gTOLUENE molecule 1:250
+5500 atoms in group gTOLUENE
+group gCORES type 1 2 3 4 5 6 7
+3750 atoms in group gCORES
+group gDRUDES type 8 9 10 11 12
+1750 atoms in group gDRUDES
+
+pair_coeff    1    1 0.069998 3.550000 1.620000 # CAT CAT
+pair_coeff    1    2 0.069998 3.550000 1.620000 # CAT CAO
+pair_coeff    1    3 0.069998 3.550000 1.620000 # CAT CAM
+pair_coeff    1    4 0.069998 3.550000 1.620000 # CAT CAP
+pair_coeff    1    5 0.067968 3.524911 1.620000 # CAT CTT
+pair_coeff    1    6 0.045825 2.931041 0.000000 # CAT HAT
+pair_coeff    1    7 0.045825 2.931041 0.000000 # CAT HT
+pair_coeff    2    2 0.069998 3.550000 1.620000 # CAO CAO
+pair_coeff    2    3 0.069998 3.550000 1.620000 # CAO CAM
+pair_coeff    2    4 0.069998 3.550000 1.620000 # CAO CAP
+pair_coeff    2    5 0.067968 3.524911 1.620000 # CAO CTT
+pair_coeff    2    6 0.045825 2.931041 0.000000 # CAO HAT
+pair_coeff    2    7 0.045825 2.931041 0.000000 # CAO HT
+pair_coeff    3    3 0.069998 3.550000 1.620000 # CAM CAM
+pair_coeff    3    4 0.069998 3.550000 1.620000 # CAM CAP
+pair_coeff    3    5 0.067968 3.524911 1.620000 # CAM CTT
+pair_coeff    3    6 0.045825 2.931041 0.000000 # CAM HAT
+pair_coeff    3    7 0.045825 2.931041 0.000000 # CAM HT
+pair_coeff    4    4 0.069998 3.550000 1.620000 # CAP CAP
+pair_coeff    4    5 0.067968 3.524911 1.620000 # CAP CTT
+pair_coeff    4    6 0.045825 2.931041 0.000000 # CAP HAT
+pair_coeff    4    7 0.045825 2.931041 0.000000 # CAP HT
+pair_coeff    5    5 0.065997 3.500000 1.620000 # CTT CTT
+pair_coeff    5    6 0.044496 2.910326 0.000000 # CTT HAT
+pair_coeff    5    7 0.044496 2.910326 0.000000 # CTT HT
+pair_coeff    6    6 0.029999 2.420000 0.000000 # HAT HAT
+pair_coeff    6    7 0.029999 2.420000 0.000000 # HAT HT
+pair_coeff    7    7 0.029999 2.420000 0.000000 # HT HT
+pair_coeff    1    8 0.000000 0.000000 1.620000 # CAT D_CAT
+pair_coeff    1    9 0.000000 0.000000 1.620000 # CAT D_CAO
+pair_coeff    1   10 0.000000 0.000000 1.620000 # CAT D_CAM
+pair_coeff    1   11 0.000000 0.000000 1.620000 # CAT D_CAP
+pair_coeff    1   12 0.000000 0.000000 1.620000 # CAT D_CTT
+pair_coeff    2    8 0.000000 0.000000 1.620000 # CAO D_CAT
+pair_coeff    2    9 0.000000 0.000000 1.620000 # CAO D_CAO
+pair_coeff    2   10 0.000000 0.000000 1.620000 # CAO D_CAM
+pair_coeff    2   11 0.000000 0.000000 1.620000 # CAO D_CAP
+pair_coeff    2   12 0.000000 0.000000 1.620000 # CAO D_CTT
+pair_coeff    3    8 0.000000 0.000000 1.620000 # CAM D_CAT
+pair_coeff    3    9 0.000000 0.000000 1.620000 # CAM D_CAO
+pair_coeff    3   10 0.000000 0.000000 1.620000 # CAM D_CAM
+pair_coeff    3   11 0.000000 0.000000 1.620000 # CAM D_CAP
+pair_coeff    3   12 0.000000 0.000000 1.620000 # CAM D_CTT
+pair_coeff    4    8 0.000000 0.000000 1.620000 # CAP D_CAT
+pair_coeff    4    9 0.000000 0.000000 1.620000 # CAP D_CAO
+pair_coeff    4   10 0.000000 0.000000 1.620000 # CAP D_CAM
+pair_coeff    4   11 0.000000 0.000000 1.620000 # CAP D_CAP
+pair_coeff    4   12 0.000000 0.000000 1.620000 # CAP D_CTT
+pair_coeff    5    8 0.000000 0.000000 1.620000 # CTT D_CAT
+pair_coeff    5    9 0.000000 0.000000 1.620000 # CTT D_CAO
+pair_coeff    5   10 0.000000 0.000000 1.620000 # CTT D_CAM
+pair_coeff    5   11 0.000000 0.000000 1.620000 # CTT D_CAP
+pair_coeff    5   12 0.000000 0.000000 1.620000 # CTT D_CTT
+pair_coeff    8    8 0.000000 0.000000 1.620000 # D_CAT D_CAT
+pair_coeff    8    9 0.000000 0.000000 1.620000 # D_CAT D_CAO
+pair_coeff    8   10 0.000000 0.000000 1.620000 # D_CAT D_CAM
+pair_coeff    8   11 0.000000 0.000000 1.620000 # D_CAT D_CAP
+pair_coeff    8   12 0.000000 0.000000 1.620000 # D_CAT D_CTT
+pair_coeff    9    9 0.000000 0.000000 1.620000 # D_CAO D_CAO
+pair_coeff    9   10 0.000000 0.000000 1.620000 # D_CAO D_CAM
+pair_coeff    9   11 0.000000 0.000000 1.620000 # D_CAO D_CAP
+pair_coeff    9   12 0.000000 0.000000 1.620000 # D_CAO D_CTT
+pair_coeff   10   10 0.000000 0.000000 1.620000 # D_CAM D_CAM
+pair_coeff   10   11 0.000000 0.000000 1.620000 # D_CAM D_CAP
+pair_coeff   10   12 0.000000 0.000000 1.620000 # D_CAM D_CTT
+pair_coeff   11   11 0.000000 0.000000 1.620000 # D_CAP D_CAP
+pair_coeff   11   12 0.000000 0.000000 1.620000 # D_CAP D_CTT
+pair_coeff   12   12 0.000000 0.000000 1.620000 # D_CTT D_CTT
+
+neighbor 2.0 bin
+
+variable vTEMP   equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS  equal 1.0
+
+velocity gCORES  create ${vTEMP} 12345
+velocity gCORES  create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C C C C N N D D D D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
+  1250 = # of size 2 clusters
+  0 = # of size 3 clusters
+  250 = # of size 4 clusters
+  0 = # of frozen angles
+  find clusters CPU = 0.000355244 secs
+
+fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
+fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes
+fix fNPH all nve
+
+compute cTEMP all temp/drude
+
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
+  G vector (1/distance) = 0.382011
+  grid = 40 40 40
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0325934
+  estimated relative force accuracy = 9.8154e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 34263 16000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 19
+New max number of 1-2 to 1-4 neighbors: 20 (+1)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10
+  ghost atom cutoff = 10
+  binsize = 5, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/thole/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes
+Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
+       0    11086.347    2910.7282    202.07402    8175.6191    6565.4851    20.333365 1.0706727e-06     -3299.85    4972.8631    1306116.6   -1306199.8     40273.68    48631.318    314.89553    3.1777821 
+      50    4712.9507    4669.1606    324.15119    43.790082     1798.561    670.61319    690.16967   -3276.9493      811.643    1305983.2   -1306633.5    17164.771    48631.318    442.24313    116.13094 
+     100    2865.9139    3726.4166    258.70226   -860.50272    968.87546    749.70761    860.70151   -3270.7784    427.14745    1306104.7   -1306700.9    15017.273    48631.318    385.10628    35.845353 
+     150    1982.6673     3535.974      245.481   -1553.3068    764.86116    768.15837    658.70182   -3278.7906    108.49859    1306136.5   -1306711.2    16495.352    48631.318    378.64023    10.723986 
+     200    1440.0277    3240.5932    224.97452   -1800.5656    687.71813    791.29356    643.82915   -3276.9293   -99.549986    1306172.9   -1306719.8    13234.476    48631.318    350.46321    3.7468464 
+     250    1103.2915     3018.496    209.55567   -1915.2045    677.97905    825.32748    642.78891   -3278.0801    -226.1853    1306168.5   -1306725.5    8774.9103    48631.318    327.36313    1.8722119 
+     300    789.07159    2827.1716    196.27319      -2038.1    735.96101    852.72545    589.14167   -3280.0357   -374.66018      1306169   -1306730.2    2259.1028    48631.318    306.85585    1.3262598 
+     350    599.10023    2732.3739    189.69197   -2133.2737    677.67006    863.22888    565.41674   -3280.5231   -403.28794    1306177.4   -1306733.2     7989.222    48631.318    296.64126    1.1534418 
+     400    428.26436    2591.2884    179.89727   -2163.0241    676.18745    849.24505    612.34065   -3277.4703   -457.85799    1306173.6   -1306739.1    7282.1438    48631.318    281.34719    1.0502762 
+     450    307.26859    2534.2468    175.93722   -2226.9782    712.17636    853.98862    578.01327   -3279.7731   -533.87422    1306179.7   -1306737.2    1897.9643    48631.318    275.11317    1.0980929 
+     500    234.60959    2495.1082    173.22007   -2260.4987    707.43541    878.25753    547.08402   -3281.2756   -549.04991    1306176.5   -1306739.5    2683.0639    48631.318    270.85452    1.0984718 
+     550    203.34751    2445.6535    169.78673    -2242.306    669.03724    892.85034    599.20664   -3279.0757   -559.81157    1306175.9   -1306740.4    4512.9992    48631.318    265.49465    1.0628812 
+     600    205.63573    2526.5892     175.4056   -2320.9535    685.64073    887.97693    557.42296   -3280.0332   -597.34755    1306167.8   -1306742.5    2999.5823    48631.318    274.29935     1.064682 
+     650    176.23031    2526.3124    175.38638   -2350.0821    714.15285    895.42115    540.39191   -3280.8567   -636.27783    1306165.7   -1306748.6    871.68316    48631.318     274.2807    1.0442089 
+     700    106.97524    2441.1059    169.47101   -2334.1306    697.16018    905.51407    564.71847   -3279.6208   -631.62324    1306159.4   -1306749.6    1953.8241    48631.318    264.98935    1.0771037 
+     750    76.695104    2435.6635    169.09318   -2358.9684    672.01039    934.63351    545.64024   -3281.1075   -629.89722    1306152.4   -1306752.6    3044.0155    48631.318    264.39002    1.0932471 
+     800    57.614075     2456.928    170.56945   -2399.3139    720.76364    898.68013    534.10051   -3281.5897   -659.64354    1306145.5   -1306757.1    1691.9503    48631.318    266.72089    1.0622697 
+     850   -44.931126    2390.0608    165.92727   -2434.9919    708.70192    888.26851    537.13087    -3281.355   -665.17283    1306137.8   -1306760.3    123.07165    48631.318    259.45151    1.0516426 
+     900   -96.878205     2358.862    163.76133   -2455.7403    672.98976    868.41571    546.69492   -3280.6939   -636.80102    1306134.5   -1306760.9    1955.7005    48631.318    256.05598      1.05337 
+     950   -80.012575    2374.4497    164.84349   -2454.4623    679.59722    880.35157    548.35372   -3280.6061   -643.44517    1306125.8   -1306764.5    1510.9809    48631.318    257.72442    1.1017392 
+    1000   -21.440874    2440.6729    169.44096   -2462.1138    718.56593    868.65109    555.54643   -3279.8516   -686.71673    1306126.6     -1306765   -1148.6212    48631.318    264.92977    1.1019339 
+    1050     16.46903    2382.6961    165.41598   -2366.2271    712.51245    913.35848    579.81678   -3280.0559   -657.12122    1306129.3     -1306764    1004.5778    48631.318    258.64076    1.0684155 
+    1100    35.847247    2483.1985    172.39325   -2447.3513    685.05704    889.42278    553.73166   -3280.0177   -663.67201    1306134.3   -1306766.2     699.1824    48631.318    269.56773    1.0838094 
+    1150   -4.9817843    2431.4725    168.80223   -2436.4543    720.51056    868.17547    569.09902   -3280.5829   -677.99865    1306133.1   -1306768.7    435.19118    48631.318    263.96966    1.0303202 
+    1200   -23.907197    2443.6035    169.64441   -2467.5107    684.96437    887.58483    549.43666   -3280.3144   -679.46182    1306137.2   -1306766.9    367.11148    48631.318    265.28645    1.0344036 
+    1250   -16.904671    2389.9447    165.91921   -2406.8494    722.06959    902.90076    568.35616   -3280.6829   -683.32029    1306132.9   -1306769.1    76.759445    48631.318    259.41697    1.0908431 
+    1300   -1.7822102    2410.2768    167.33074   -2412.0591    706.98675    904.31941    551.23506   -3280.7552   -651.51211    1306127.3   -1306769.6    1659.1113    48631.318    261.64093    1.0701648 
+    1350    -3.569473    2446.3901    169.83786   -2449.9595    686.13971    894.85839    558.36242   -3279.9941   -664.59508      1306129   -1306773.7    783.32881    48631.318     265.5696    1.0709072 
+    1400   -33.385576     2400.262    166.63547   -2433.6476     709.5808    890.68408    571.13105   -3280.1428   -674.51247    1306123.4   -1306773.8   -751.38571    48631.318    260.54522     1.080234 
+    1450   -11.215152    2405.5409    167.00196    -2416.756    703.72038    913.21131    552.64196   -3280.9831   -649.19774    1306120.3   -1306776.4    1817.2174    48631.318    261.14741     1.031193 
+    1500   -25.974102    2435.8375    169.10527   -2461.8116    689.93174    900.70619    552.63711   -3280.1497   -671.17989      1306124   -1306777.8   -98.941796    48631.318    264.45069    1.0190784 
+    1550   -76.496407    2394.8126    166.25716    -2471.309    706.96953    886.06919     549.9101   -3280.8434   -659.57745    1306105.9   -1306779.7   -7.0989994    48631.318    259.95403    1.0772144 
+    1600   -79.549932    2395.1114     166.2779   -2474.6614    684.11692    888.93332    562.94522   -3280.1665   -665.21744    1306114.4   -1306779.6    320.58515    48631.318    260.00641    1.0425978 
+    1650   -99.702003    2360.5652    163.87957   -2460.2672    706.21244     900.9253    540.36599   -3280.2308   -655.96077    1306109.7   -1306781.3    307.35487    48631.318    256.23383    1.0666637 
+    1700   -69.422658    2372.1727    164.68541   -2441.5954    676.79347    913.90473    581.60658    -3279.997   -670.33218    1306115.7   -1306779.3   -204.22848    48631.318    257.50963    1.0434075 
+    1750   -80.889897    2425.3592    168.37782   -2506.2491    672.88937    911.52373    523.74733   -3280.4796   -673.90027      1306122     -1306782    965.12568    48631.318    263.26491    1.1001595 
+    1800   -82.419368     2361.798    163.96515   -2444.2173    716.51571     882.9729    577.92505   -3278.9279   -671.67438    1306111.6   -1306782.6   -44.954517    48631.318    256.36957    1.0636692 
+    1850   -93.715705    2373.3359    164.76616   -2467.0516    713.02466    907.03621    563.38626   -3280.2576   -693.30963    1306104.6   -1306781.5   -979.95945    48631.318    257.62543    1.0628288 
+    1900    -73.60945    2449.5873    170.05983   -2523.1967    683.65116    893.94251    539.90847   -3281.4318   -680.16358      1306108   -1306787.1    598.18213    48631.318    265.91405    1.0766352 
+    1950   -66.068291    2437.3691    169.21159   -2503.4374     672.5168    877.42934    573.56499    -3279.885   -668.54185    1306109.2   -1306787.7    733.05074    48631.318    264.61409    1.0224258 
+    2000   -91.043979    2374.4077    164.84057   -2465.4516    692.13299    909.46192    574.60109    -3279.837   -672.33599    1306102.4   -1306791.8   -665.61581    48631.318    257.76275    1.0263294 
+Loop time of 23.7656 on 4 procs for 2000 steps with 5500 atoms
+
+Performance: 3.636 ns/day, 6.602 hours/ns, 84.155 timesteps/s
+94.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 11.918     | 13.096     | 14.137     |  27.0 | 55.10
+Bond    | 0.74012    | 0.76511    | 0.79225    |   2.9 |  3.22
+Kspace  | 6.7821     | 7.8285     | 9.0172     |  35.4 | 32.94
+Neigh   | 0.37249    | 0.37262    | 0.37278    |   0.0 |  1.57
+Comm    | 0.70503    | 0.7188     | 0.72807    |   1.1 |  3.02
+Output  | 0.0018752  | 0.0047592  | 0.013386   |   7.2 |  0.02
+Modify  | 0.91164    | 0.91644    | 0.92123    |   0.5 |  3.86
+Other   |            | 0.06335    |            |       |  0.27
+
+Nlocal:    1375 ave 1381 max 1368 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Nghost:    7803.75 ave 7856 max 7755 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Neighs:    334465 ave 349504 max 315867 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+
+Total # of neighbors = 1337859
+Ave neighs/atom = 243.247
+Ave special neighs/atom = 15.6364
+Neighbor list builds = 32
+Dangerous builds = 0
+Total wall time: 0:00:23
diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1 b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1
new file mode 100644
index 0000000000..be5d856d1e
--- /dev/null
+++ b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1
@@ -0,0 +1,262 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Nose-Hoover)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style fourier
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/thole/long 2.600 8.0 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.toluene extra/special/per/atom 1
+  orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  5500 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  8 = max dihedrals/atom
+  scanning impropers ...
+  2 = max impropers/atom
+  reading bonds ...
+  5500 bonds
+  reading angles ...
+  6000 angles
+  reading dihedrals ...
+  6000 dihedrals
+  reading impropers ...
+  1500 impropers
+  5 = max # of 1-2 neighbors
+  10 = max # of 1-3 neighbors
+  16 = max # of 1-4 neighbors
+  20 = max # of special neighbors
+  special bonds CPU = 0.0019815 secs
+  read_data CPU = 0.0168803 secs
+
+comm_modify vel yes
+
+group gTOLUENE molecule 1:250
+5500 atoms in group gTOLUENE
+group gCORES type 1 2 3 4 5 6 7
+3750 atoms in group gCORES
+group gDRUDES type 8 9 10 11 12
+1750 atoms in group gDRUDES
+
+pair_coeff    1    1 0.069998 3.550000 1.620000 # CAT CAT
+pair_coeff    1    2 0.069998 3.550000 1.620000 # CAT CAO
+pair_coeff    1    3 0.069998 3.550000 1.620000 # CAT CAM
+pair_coeff    1    4 0.069998 3.550000 1.620000 # CAT CAP
+pair_coeff    1    5 0.067968 3.524911 1.620000 # CAT CTT
+pair_coeff    1    6 0.045825 2.931041 0.000000 # CAT HAT
+pair_coeff    1    7 0.045825 2.931041 0.000000 # CAT HT
+pair_coeff    2    2 0.069998 3.550000 1.620000 # CAO CAO
+pair_coeff    2    3 0.069998 3.550000 1.620000 # CAO CAM
+pair_coeff    2    4 0.069998 3.550000 1.620000 # CAO CAP
+pair_coeff    2    5 0.067968 3.524911 1.620000 # CAO CTT
+pair_coeff    2    6 0.045825 2.931041 0.000000 # CAO HAT
+pair_coeff    2    7 0.045825 2.931041 0.000000 # CAO HT
+pair_coeff    3    3 0.069998 3.550000 1.620000 # CAM CAM
+pair_coeff    3    4 0.069998 3.550000 1.620000 # CAM CAP
+pair_coeff    3    5 0.067968 3.524911 1.620000 # CAM CTT
+pair_coeff    3    6 0.045825 2.931041 0.000000 # CAM HAT
+pair_coeff    3    7 0.045825 2.931041 0.000000 # CAM HT
+pair_coeff    4    4 0.069998 3.550000 1.620000 # CAP CAP
+pair_coeff    4    5 0.067968 3.524911 1.620000 # CAP CTT
+pair_coeff    4    6 0.045825 2.931041 0.000000 # CAP HAT
+pair_coeff    4    7 0.045825 2.931041 0.000000 # CAP HT
+pair_coeff    5    5 0.065997 3.500000 1.620000 # CTT CTT
+pair_coeff    5    6 0.044496 2.910326 0.000000 # CTT HAT
+pair_coeff    5    7 0.044496 2.910326 0.000000 # CTT HT
+pair_coeff    6    6 0.029999 2.420000 0.000000 # HAT HAT
+pair_coeff    6    7 0.029999 2.420000 0.000000 # HAT HT
+pair_coeff    7    7 0.029999 2.420000 0.000000 # HT HT
+pair_coeff    1    8 0.000000 0.000000 1.620000 # CAT D_CAT
+pair_coeff    1    9 0.000000 0.000000 1.620000 # CAT D_CAO
+pair_coeff    1   10 0.000000 0.000000 1.620000 # CAT D_CAM
+pair_coeff    1   11 0.000000 0.000000 1.620000 # CAT D_CAP
+pair_coeff    1   12 0.000000 0.000000 1.620000 # CAT D_CTT
+pair_coeff    2    8 0.000000 0.000000 1.620000 # CAO D_CAT
+pair_coeff    2    9 0.000000 0.000000 1.620000 # CAO D_CAO
+pair_coeff    2   10 0.000000 0.000000 1.620000 # CAO D_CAM
+pair_coeff    2   11 0.000000 0.000000 1.620000 # CAO D_CAP
+pair_coeff    2   12 0.000000 0.000000 1.620000 # CAO D_CTT
+pair_coeff    3    8 0.000000 0.000000 1.620000 # CAM D_CAT
+pair_coeff    3    9 0.000000 0.000000 1.620000 # CAM D_CAO
+pair_coeff    3   10 0.000000 0.000000 1.620000 # CAM D_CAM
+pair_coeff    3   11 0.000000 0.000000 1.620000 # CAM D_CAP
+pair_coeff    3   12 0.000000 0.000000 1.620000 # CAM D_CTT
+pair_coeff    4    8 0.000000 0.000000 1.620000 # CAP D_CAT
+pair_coeff    4    9 0.000000 0.000000 1.620000 # CAP D_CAO
+pair_coeff    4   10 0.000000 0.000000 1.620000 # CAP D_CAM
+pair_coeff    4   11 0.000000 0.000000 1.620000 # CAP D_CAP
+pair_coeff    4   12 0.000000 0.000000 1.620000 # CAP D_CTT
+pair_coeff    5    8 0.000000 0.000000 1.620000 # CTT D_CAT
+pair_coeff    5    9 0.000000 0.000000 1.620000 # CTT D_CAO
+pair_coeff    5   10 0.000000 0.000000 1.620000 # CTT D_CAM
+pair_coeff    5   11 0.000000 0.000000 1.620000 # CTT D_CAP
+pair_coeff    5   12 0.000000 0.000000 1.620000 # CTT D_CTT
+pair_coeff    8    8 0.000000 0.000000 1.620000 # D_CAT D_CAT
+pair_coeff    8    9 0.000000 0.000000 1.620000 # D_CAT D_CAO
+pair_coeff    8   10 0.000000 0.000000 1.620000 # D_CAT D_CAM
+pair_coeff    8   11 0.000000 0.000000 1.620000 # D_CAT D_CAP
+pair_coeff    8   12 0.000000 0.000000 1.620000 # D_CAT D_CTT
+pair_coeff    9    9 0.000000 0.000000 1.620000 # D_CAO D_CAO
+pair_coeff    9   10 0.000000 0.000000 1.620000 # D_CAO D_CAM
+pair_coeff    9   11 0.000000 0.000000 1.620000 # D_CAO D_CAP
+pair_coeff    9   12 0.000000 0.000000 1.620000 # D_CAO D_CTT
+pair_coeff   10   10 0.000000 0.000000 1.620000 # D_CAM D_CAM
+pair_coeff   10   11 0.000000 0.000000 1.620000 # D_CAM D_CAP
+pair_coeff   10   12 0.000000 0.000000 1.620000 # D_CAM D_CTT
+pair_coeff   11   11 0.000000 0.000000 1.620000 # D_CAP D_CAP
+pair_coeff   11   12 0.000000 0.000000 1.620000 # D_CAP D_CTT
+pair_coeff   12   12 0.000000 0.000000 1.620000 # D_CTT D_CTT
+
+
+neighbor 2.0 bin
+
+variable vTEMP   equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS  equal 1.0
+
+velocity gCORES  create ${vTEMP} 12345
+velocity gCORES  create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C C C C N N D D D D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
+  1250 = # of size 2 clusters
+  0 = # of size 3 clusters
+  250 = # of size 4 clusters
+  0 = # of frozen angles
+  find clusters CPU = 0.000715256 secs
+
+compute cTEMP_CORE gCORES temp/com
+compute cTEMP all temp/drude
+
+fix fDIRECT all drude/transform/direct
+fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 260 100.0
+fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 1 20.0
+fix fINVERSE all drude/transform/inverse
+
+fix fMOMENTUM all momentum 100 linear 1 1 1
+
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
+  G vector (1/distance) = 0.382011
+  grid = 40 40 40
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0325934
+  estimated relative force accuracy = 9.8154e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 103823 64000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 19
+New max number of 1-2 to 1-4 neighbors: 20 (+1)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10
+  ghost atom cutoff = 10
+  binsize = 5, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/thole/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes
+Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
+       0    11086.347    2910.7282    202.07402    8175.6191    6565.4851    20.333365 1.0706727e-06     -3299.85    4972.8631    1306116.6   -1306199.8     40273.68    48631.318    314.89553    3.1777821 
+      50    3563.3755    4630.6343    321.47655   -1067.2588    735.72049    604.78665    689.14827    -3277.411    815.58183    1306088.7   -1306723.8    17813.424    48631.318      503.827 0.0087118192 
+     100    3327.4724    4395.1107    305.12559   -1067.6382    597.93176    651.62645     945.4151   -3267.2851    584.58833    1306135.9   -1306715.8    17407.337    48631.318    478.20171 0.0075985539 
+     150    3036.9065    4740.2304    329.08513   -1703.3239    558.64983    619.91284    658.80687   -3278.7837    285.12462      1306173     -1306720    18448.248    48631.318    515.75286 0.0063215188 
+     200     2697.958    4559.3445    316.52733   -1861.3864    522.09334    593.89129    754.61446     -3273.49    87.660461    1306183.9     -1306730    17888.936    48631.318    496.07143 0.0068706164 
+     250    2348.7568     4410.585    306.19988   -2061.8283    506.05007    575.35171    715.55054   -3276.3261   -18.364473    1306177.3   -1306741.4     11592.05    48631.318    479.88562 0.0071741032 
+     300    2019.8258    4040.1415    280.48226   -2020.3157     604.3077    641.66689    693.93801   -3278.5312   -115.73641    1306183.2   -1306749.1    3631.3628    48631.318    439.57995 0.0069886387 
+     350    1699.5166    3944.9851    273.87613   -2245.4685    452.07416     638.0653    658.79117   -3279.6053   -157.07584    1306196.9   -1306754.6    13544.368    48631.318    429.22694 0.0062868111 
+     400    1399.2929     3726.098    258.68014   -2326.8051    457.91943    621.44726    639.39903   -3279.2395   -188.85914    1306185.4   -1306762.8    10792.274    48631.318    405.41134 0.0059340078 
+     450    1120.5249     3518.345    244.25712   -2397.8201    519.48856    584.65789    646.36689   -3278.6685   -289.59913    1306184.1   -1306764.2    2755.5598    48631.318    382.80716 0.0055707485 
+     500     868.0166    3359.8794    233.25583   -2491.8628     460.7393    581.49563    581.01731   -3281.5544   -252.20169    1306184.3   -1306765.7    6120.3639    48631.318    365.56528 0.0058756154 
+     550    637.01567    3214.9521    223.19441   -2577.9364    431.81483    578.87411    540.94047   -3281.5337   -266.36075    1306182.8   -1306764.5    8622.4334    48631.318    349.79661 0.0058589653 
+     600    418.04086    3113.4064    216.14472   -2695.3655    430.45935    538.68157    522.24598    -3283.456   -311.87901    1306174.3   -1306765.8    7068.9273    48631.318    338.74797 0.0059567598 
+     650     218.5966    2930.8439    203.47052   -2712.2473    514.47294    514.28379    551.52551   -3282.0904   -405.37401    1306164.5   -1306769.5   -13.553736    48631.318    318.88482 0.0052667842 
+     700     45.22721    2830.1443    196.47956    -2784.917    451.11156    498.26423    541.18835   -3282.1427   -375.95313    1306157.1   -1306774.4    3947.6276    48631.318    307.92741 0.0068019029 
+     750   -114.28621    2798.3153    194.26988   -2912.6016      412.753     503.2878    481.32173   -3284.3411   -393.53984      1306147   -1306779.1    7143.3414    48631.318    304.46466 0.0061596717 
+     800   -263.63817    2694.8084    187.08403   -2958.4466    455.67914    487.49754     476.8659   -3284.3133    -451.9578      1306145   -1306787.2    1185.9502    48631.318    293.20288 0.0058203332 
+     850   -397.71592    2559.1921    177.66902   -2956.9081    458.83317     481.2262    478.31241    -3284.068   -437.26503    1306138.6   -1306792.6    346.80209    48631.318    278.44745 0.0054921692 
+     900    -515.1823    2544.8753    176.67509   -3060.0576    395.00163    457.58988    446.68352    -3285.485   -423.56221      1306145   -1306795.3    3712.8598    48631.318    276.88864 0.0074054008 
+     950   -617.28259    2451.1723    170.16987   -3068.4549    383.64277    446.59877     434.4624   -3285.1348   -391.59344    1306142.3   -1306798.7    5429.2488    48631.318    266.69431 0.0057487316 
+    1000   -703.15534     2334.837    162.09342   -3037.9923    424.34948    462.21112    451.80809   -3284.3803   -426.53369    1306133.9   -1306799.3    1137.6145    48631.318    254.03675 0.0053914731 
+    1050    -771.1763     2303.837    159.94128   -3075.0133    426.21409    436.50718    435.09987   -3285.1939   -411.14054    1306125.6   -1306802.1    1636.9383    48631.318    250.66295 0.0069342505 
+    1100   -822.72236    2283.4196    158.52382    -3106.142    376.67684    447.77729    418.45768   -3286.5919   -377.48204    1306118.9   -1306803.8    4760.5163    48631.318    248.44119 0.0074025012 
+    1150   -857.06075    2259.0717     156.8335   -3116.1324    400.31523    431.65981    457.68066   -3285.1977   -430.47723    1306115.8   -1306805.9    3194.5161    48631.318    245.79223  0.007063589 
+    1200   -875.50848    2238.2637    155.38893   -3113.7722    445.38524    460.97125    432.10511   -3285.4238   -472.46606    1306114.7     -1306809   -653.49784    48631.318    243.52819 0.0071448738 
+    1250   -880.37572    2294.6889    159.30618   -3175.0646    411.35427    444.73793    420.06468   -3286.0366   -458.05371    1306104.4   -1306811.5    945.80793    48631.318    249.66481  0.011853487 
+    1300   -871.31064    2284.2298    158.58007   -3155.5405    404.97412    441.75285    426.34477   -3285.4859   -424.79609    1306094.9   -1306813.2    4406.6196    48631.318    248.48563  0.084424118 
+    1350   -816.70005    2325.9264    161.47481   -3142.6265    696.80296    442.50053    431.19923   -3285.7859    -450.2699    1305836.2   -1306813.3     593.8098    48631.318    251.40749    2.9297319 
+    1400   -794.25335    2263.5101    157.14163   -3057.7635    645.65165    466.22086    446.22268   -3285.1821   -420.65317    1305903.7   -1306813.8    1386.3633    48631.318    245.20554    1.8916154 
+    1450   -776.10866    2287.6575    158.81803   -3063.7661    427.03477    479.10627    439.67495   -3285.9537   -395.13186    1306087.6   -1306816.1    2936.7806    48631.318    248.87167  0.061343245 
+    1500   -725.48181     2371.413    164.63266   -3096.8948    390.03204    464.30903    446.91959   -3284.7809   -393.16613    1306095.4   -1306815.6      3544.25    48631.318    258.01286  0.011586563 
+    1550    -671.4904    2315.9297     160.7808   -2987.4201    457.04935    500.25282    464.76203   -3284.9311   -400.98103    1306091.7   -1306815.3    2052.6339    48631.318    251.97726 0.0094517862 
+    1600   -618.83633    2449.0918    170.02543   -3067.9281    425.47487    474.65876    471.99171   -3284.3677   -430.32107    1306091.3   -1306816.6    441.15682    48631.318    266.46311  0.014260935 
+    1650   -567.82245    2425.2238    168.36842   -2993.0462    421.01953    511.27133    463.22065    -3285.038   -377.24066    1306088.4   -1306814.7    5198.8565    48631.318    263.83185  0.074738268 
+    1700    -502.4486    2441.8554    169.52305    -2944.304    642.39962    512.90234    490.38297   -3283.9751   -417.39288    1305929.1   -1306817.7    1141.4411    48631.318    264.52393     2.043674 
+    1750   -459.52196    2499.0746    173.49543   -2958.5966    679.38259    505.31787    484.77659   -3284.6272   -384.27736    1305861.6   -1306820.8    1527.2046    48631.318    270.10074    3.1869342 
+    1800   -471.14403    2476.2266    171.90923   -2947.3706    442.47741    530.45656    474.03057   -3284.0954   -371.95117    1306084.3   -1306822.6    3392.2533    48631.318    269.36446   0.10416401 
+    1850   -462.80763    2536.7112    176.10831   -2999.5188    437.08241    525.07462     474.0838   -3283.7906   -422.23719    1306091.6   -1306821.3    1629.8629    48631.318    275.99502  0.016806806 
+    1900   -469.89289    2468.9765     171.4059   -2938.8694    446.77624    531.61059    496.01046   -3284.2338   -395.15325    1306085.7   -1306819.6    3119.5402    48631.318    268.62645  0.014601992 
+    1950   -491.08007    2445.5966    169.78278   -2936.6767    457.80452    527.23373    470.18125   -3283.9608   -391.86377    1306101.9     -1306818    1122.5275    48631.318    266.08018  0.018911601 
+    2000   -518.40811    2418.7208    167.91696   -2937.1289    415.93135     536.5973    480.44651   -3283.7881   -363.72783    1306096.2   -1306818.7    4475.7317    48631.318    263.09007   0.13504326 
+Loop time of 70.696 on 1 procs for 2000 steps with 5500 atoms
+
+Performance: 1.222 ns/day, 19.638 hours/ns, 28.290 timesteps/s
+97.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 48.367     | 48.367     | 48.367     |   0.0 | 68.42
+Bond    | 2.9191     | 2.9191     | 2.9191     |   0.0 |  4.13
+Kspace  | 14.266     | 14.266     | 14.266     |   0.0 | 20.18
+Neigh   | 1.5262     | 1.5262     | 1.5262     |   0.0 |  2.16
+Comm    | 0.27841    | 0.27841    | 0.27841    |   0.0 |  0.39
+Output  | 0.0035572  | 0.0035572  | 0.0035572  |   0.0 |  0.01
+Modify  | 3.2856     | 3.2856     | 3.2856     |   0.0 |  4.65
+Other   |            | 0.05018    |            |       |  0.07
+
+Nlocal:    5500 ave 5500 max 5500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    15317 ave 15317 max 15317 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.30285e+06 ave 1.30285e+06 max 1.30285e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1302849
+Ave neighs/atom = 236.882
+Ave special neighs/atom = 15.6364
+Neighbor list builds = 44
+Dangerous builds = 0
+Total wall time: 0:01:10
diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4 b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4
new file mode 100644
index 0000000000..8d58260754
--- /dev/null
+++ b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4
@@ -0,0 +1,262 @@
+LAMMPS (7 Aug 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# 250 toluene system for drude polarizability example (Nose-Hoover)
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+improper_style fourier
+special_bonds lj/coul 0.0 0.0 0.5
+
+pair_style lj/cut/thole/long 2.600 8.0 8.0
+pair_modify mix geometric tail yes
+kspace_style pppm 1.0e-4
+
+read_data data.toluene extra/special/per/atom 1
+  orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  5500 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  8 = max dihedrals/atom
+  scanning impropers ...
+  2 = max impropers/atom
+  reading bonds ...
+  5500 bonds
+  reading angles ...
+  6000 angles
+  reading dihedrals ...
+  6000 dihedrals
+  reading impropers ...
+  1500 impropers
+  5 = max # of 1-2 neighbors
+  10 = max # of 1-3 neighbors
+  16 = max # of 1-4 neighbors
+  20 = max # of special neighbors
+  special bonds CPU = 0.000718355 secs
+  read_data CPU = 0.0167146 secs
+
+comm_modify vel yes
+
+group gTOLUENE molecule 1:250
+5500 atoms in group gTOLUENE
+group gCORES type 1 2 3 4 5 6 7
+3750 atoms in group gCORES
+group gDRUDES type 8 9 10 11 12
+1750 atoms in group gDRUDES
+
+pair_coeff    1    1 0.069998 3.550000 1.620000 # CAT CAT
+pair_coeff    1    2 0.069998 3.550000 1.620000 # CAT CAO
+pair_coeff    1    3 0.069998 3.550000 1.620000 # CAT CAM
+pair_coeff    1    4 0.069998 3.550000 1.620000 # CAT CAP
+pair_coeff    1    5 0.067968 3.524911 1.620000 # CAT CTT
+pair_coeff    1    6 0.045825 2.931041 0.000000 # CAT HAT
+pair_coeff    1    7 0.045825 2.931041 0.000000 # CAT HT
+pair_coeff    2    2 0.069998 3.550000 1.620000 # CAO CAO
+pair_coeff    2    3 0.069998 3.550000 1.620000 # CAO CAM
+pair_coeff    2    4 0.069998 3.550000 1.620000 # CAO CAP
+pair_coeff    2    5 0.067968 3.524911 1.620000 # CAO CTT
+pair_coeff    2    6 0.045825 2.931041 0.000000 # CAO HAT
+pair_coeff    2    7 0.045825 2.931041 0.000000 # CAO HT
+pair_coeff    3    3 0.069998 3.550000 1.620000 # CAM CAM
+pair_coeff    3    4 0.069998 3.550000 1.620000 # CAM CAP
+pair_coeff    3    5 0.067968 3.524911 1.620000 # CAM CTT
+pair_coeff    3    6 0.045825 2.931041 0.000000 # CAM HAT
+pair_coeff    3    7 0.045825 2.931041 0.000000 # CAM HT
+pair_coeff    4    4 0.069998 3.550000 1.620000 # CAP CAP
+pair_coeff    4    5 0.067968 3.524911 1.620000 # CAP CTT
+pair_coeff    4    6 0.045825 2.931041 0.000000 # CAP HAT
+pair_coeff    4    7 0.045825 2.931041 0.000000 # CAP HT
+pair_coeff    5    5 0.065997 3.500000 1.620000 # CTT CTT
+pair_coeff    5    6 0.044496 2.910326 0.000000 # CTT HAT
+pair_coeff    5    7 0.044496 2.910326 0.000000 # CTT HT
+pair_coeff    6    6 0.029999 2.420000 0.000000 # HAT HAT
+pair_coeff    6    7 0.029999 2.420000 0.000000 # HAT HT
+pair_coeff    7    7 0.029999 2.420000 0.000000 # HT HT
+pair_coeff    1    8 0.000000 0.000000 1.620000 # CAT D_CAT
+pair_coeff    1    9 0.000000 0.000000 1.620000 # CAT D_CAO
+pair_coeff    1   10 0.000000 0.000000 1.620000 # CAT D_CAM
+pair_coeff    1   11 0.000000 0.000000 1.620000 # CAT D_CAP
+pair_coeff    1   12 0.000000 0.000000 1.620000 # CAT D_CTT
+pair_coeff    2    8 0.000000 0.000000 1.620000 # CAO D_CAT
+pair_coeff    2    9 0.000000 0.000000 1.620000 # CAO D_CAO
+pair_coeff    2   10 0.000000 0.000000 1.620000 # CAO D_CAM
+pair_coeff    2   11 0.000000 0.000000 1.620000 # CAO D_CAP
+pair_coeff    2   12 0.000000 0.000000 1.620000 # CAO D_CTT
+pair_coeff    3    8 0.000000 0.000000 1.620000 # CAM D_CAT
+pair_coeff    3    9 0.000000 0.000000 1.620000 # CAM D_CAO
+pair_coeff    3   10 0.000000 0.000000 1.620000 # CAM D_CAM
+pair_coeff    3   11 0.000000 0.000000 1.620000 # CAM D_CAP
+pair_coeff    3   12 0.000000 0.000000 1.620000 # CAM D_CTT
+pair_coeff    4    8 0.000000 0.000000 1.620000 # CAP D_CAT
+pair_coeff    4    9 0.000000 0.000000 1.620000 # CAP D_CAO
+pair_coeff    4   10 0.000000 0.000000 1.620000 # CAP D_CAM
+pair_coeff    4   11 0.000000 0.000000 1.620000 # CAP D_CAP
+pair_coeff    4   12 0.000000 0.000000 1.620000 # CAP D_CTT
+pair_coeff    5    8 0.000000 0.000000 1.620000 # CTT D_CAT
+pair_coeff    5    9 0.000000 0.000000 1.620000 # CTT D_CAO
+pair_coeff    5   10 0.000000 0.000000 1.620000 # CTT D_CAM
+pair_coeff    5   11 0.000000 0.000000 1.620000 # CTT D_CAP
+pair_coeff    5   12 0.000000 0.000000 1.620000 # CTT D_CTT
+pair_coeff    8    8 0.000000 0.000000 1.620000 # D_CAT D_CAT
+pair_coeff    8    9 0.000000 0.000000 1.620000 # D_CAT D_CAO
+pair_coeff    8   10 0.000000 0.000000 1.620000 # D_CAT D_CAM
+pair_coeff    8   11 0.000000 0.000000 1.620000 # D_CAT D_CAP
+pair_coeff    8   12 0.000000 0.000000 1.620000 # D_CAT D_CTT
+pair_coeff    9    9 0.000000 0.000000 1.620000 # D_CAO D_CAO
+pair_coeff    9   10 0.000000 0.000000 1.620000 # D_CAO D_CAM
+pair_coeff    9   11 0.000000 0.000000 1.620000 # D_CAO D_CAP
+pair_coeff    9   12 0.000000 0.000000 1.620000 # D_CAO D_CTT
+pair_coeff   10   10 0.000000 0.000000 1.620000 # D_CAM D_CAM
+pair_coeff   10   11 0.000000 0.000000 1.620000 # D_CAM D_CAP
+pair_coeff   10   12 0.000000 0.000000 1.620000 # D_CAM D_CTT
+pair_coeff   11   11 0.000000 0.000000 1.620000 # D_CAP D_CAP
+pair_coeff   11   12 0.000000 0.000000 1.620000 # D_CAP D_CTT
+pair_coeff   12   12 0.000000 0.000000 1.620000 # D_CTT D_CTT
+
+
+neighbor 2.0 bin
+
+variable vTEMP   equal 260.0
+variable vTEMP_D equal 1.0
+variable vPRESS  equal 1.0
+
+velocity gCORES  create ${vTEMP} 12345
+velocity gCORES  create 260 12345
+velocity gDRUDES create ${vTEMP_D} 12345
+velocity gDRUDES create 1 12345
+
+fix fDRUDE all drude C C C C C N N D D D D D
+
+fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8
+  1250 = # of size 2 clusters
+  0 = # of size 3 clusters
+  250 = # of size 4 clusters
+  0 = # of frozen angles
+  find clusters CPU = 0.000344038 secs
+
+compute cTEMP_CORE gCORES temp/com
+compute cTEMP all temp/drude
+
+fix fDIRECT all drude/transform/direct
+fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0
+fix fNVT1 gCORES nvt temp 260 260 100.0
+fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0
+fix fNVT2 gDRUDES nvt temp 1 1 20.0
+fix fINVERSE all drude/transform/inverse
+
+fix fMOMENTUM all momentum 100 linear 1 1 1
+
+thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
+thermo 50
+
+timestep 0.5
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
+  G vector (1/distance) = 0.382011
+  grid = 40 40 40
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0325934
+  estimated relative force accuracy = 9.8154e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 34263 16000
+Rebuild special list taking Drude particles into account
+Old max number of 1-2 to 1-4 neighbors: 19
+New max number of 1-2 to 1-4 neighbors: 20 (+1)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10
+  ghost atom cutoff = 10
+  binsize = 5, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/thole/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes
+Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
+       0    11086.347    2910.7282    202.07402    8175.6191    6565.4851    20.333365 1.0706727e-06     -3299.85    4972.8631    1306116.6   -1306199.8     40273.68    48631.318    314.89553    3.1777821 
+      50     3563.376    4630.6343    321.47655   -1067.2583    735.72048    604.78665    689.14826    -3277.411    815.58183    1306088.7   -1306723.8    17813.425    48631.318      503.827 0.0087118179 
+     100    3327.4722    4395.1107    305.12559   -1067.6385    597.93175    651.62645     945.4151   -3267.2851    584.58833    1306135.9   -1306715.8    17407.335    48631.318     478.2017 0.0075985638 
+     150    3036.9065    4740.2304    329.08513   -1703.3238    558.64983    619.91284    658.80686   -3278.7837    285.12462      1306173     -1306720    18448.248    48631.318    515.75286 0.0063215227 
+     200    2697.9581    4559.3445    316.52734   -1861.3864    522.09335     593.8913    754.61446     -3273.49    87.660464    1306183.9     -1306730    17888.937    48631.318    496.07143  0.006870622 
+     250    2348.7563     4410.585    306.19988   -2061.8288    506.05006    575.35172    715.55055   -3276.3261   -18.364482    1306177.3   -1306741.4    11592.049    48631.318    479.88562 0.0071741023 
+     300    2019.8256    4040.1415    280.48225   -2020.3159    604.30771    641.66688    693.93802   -3278.5312   -115.73639    1306183.2   -1306749.1    3631.3625    48631.318    439.57995 0.0069886424 
+     350    1699.5169    3944.9851    273.87613   -2245.4682    452.07416    638.06529    658.79116   -3279.6053   -157.07584    1306196.9   -1306754.6    13544.368    48631.318    429.22695 0.0062868216 
+     400    1399.2927     3726.098    258.68014   -2326.8053    457.91943    621.44727    639.39905   -3279.2395   -188.85912    1306185.4   -1306762.8    10792.273    48631.318    405.41133 0.0059340084 
+     450    1120.5246     3518.345    244.25712   -2397.8204    519.48859     584.6579    646.36688   -3278.6685   -289.59912    1306184.1   -1306764.2    2755.5597    48631.318    382.80717  0.005570751 
+     500    868.01643    3359.8794    233.25583    -2491.863    460.73928    581.49568    581.01732   -3281.5544   -252.20168    1306184.3   -1306765.7     6120.364    48631.318    365.56528 0.0058756204 
+     550    637.01646    3214.9521    223.19441   -2577.9356    431.81484    578.87415    540.94046   -3281.5337   -266.36074    1306182.8   -1306764.5    8622.4353    48631.318    349.79661 0.0058589476 
+     600    418.04028    3113.4063    216.14471   -2695.3661    430.45936    538.68158    522.24597    -3283.456   -311.87897    1306174.3   -1306765.8    7068.9275    48631.318    338.74796 0.0059567639 
+     650    218.59562    2930.8439    203.47052   -2712.2482    514.47296     514.2838    551.52551   -3282.0904   -405.37401    1306164.5   -1306769.5   -13.554086    48631.318    318.88481 0.0052667849 
+     700    45.227739    2830.1443    196.47957   -2784.9165    451.11157    498.26426    541.18833   -3282.1427   -375.95321    1306157.1   -1306774.4    3947.6268    48631.318    307.92741 0.0068018884 
+     750   -114.28676    2798.3154    194.26988   -2912.6022    412.75298    503.28782    481.32167   -3284.3411   -393.53987      1306147   -1306779.1    7143.3424    48631.318    304.46466 0.0061596613 
+     800   -263.63827    2694.8085    187.08403   -2958.4468    455.67916    487.49754    476.86576   -3284.3133   -451.95784      1306145   -1306787.2    1185.9474    48631.318    293.20289 0.0058203323 
+     850   -397.71592    2559.1922    177.66903   -2956.9082    458.83313    481.22619    478.31233    -3284.068   -437.26509    1306138.6   -1306792.6    346.80221    48631.318    278.44747 0.0054921238 
+     900   -515.18134    2544.8753    176.67509   -3060.0567     395.0016     457.5898    446.68361    -3285.485   -423.56234    1306145.1   -1306795.3    3712.8594    48631.318    276.88864 0.0074054726 
+     950   -617.28607    2451.1721    170.16985   -3068.4582     383.6428    446.59872    434.46241   -3285.1348   -391.59326    1306142.3   -1306798.7    5429.2191    48631.318    266.69429 0.0057487961 
+    1000   -703.15541    2334.8366    162.09339    -3037.992    424.34957    462.21115    451.80811   -3284.3803   -426.53346    1306133.9   -1306799.3    1137.6144    48631.318    254.03671 0.0053915025 
+    1050   -771.17572    2303.8364    159.94123   -3075.0121    426.21406    436.50744    435.10013   -3285.1938   -411.13999    1306125.6   -1306802.1    1636.9467    48631.318    250.66288 0.0069341736 
+    1100   -822.72317     2283.421    158.52392   -3106.1442    376.67703    447.77728    418.45763   -3286.5919   -377.48075    1306118.9   -1306803.8    4760.4718    48631.318    248.44134 0.0074024122 
+    1150   -857.06061    2259.0725    156.83355   -3116.1331    400.31517    431.65949    457.68078   -3285.1977   -430.47775    1306115.8   -1306805.9    3194.5159    48631.318    245.79231  0.007063706 
+    1200   -875.50971    2238.2632    155.38889   -3113.7729    445.38534    460.97161    432.10511   -3285.4238   -472.46582    1306114.7     -1306809   -653.49627    48631.318    243.52813 0.0071446561 
+    1250   -880.37609     2294.689    159.30619   -3175.0651    411.35498    444.73774    420.06429   -3286.0366   -458.05353    1306104.4   -1306811.5    945.79687    48631.318    249.66483  0.011854196 
+    1300   -871.31122    2284.2295    158.58005   -3155.5407    404.97869    441.75305    426.34479   -3285.4859   -424.79602    1306094.8   -1306813.2    4406.6128    48631.318     248.4856  0.084411062 
+    1350   -816.69657    2325.9211    161.47444   -3142.6176    696.85542    442.50059    431.19981   -3285.7859   -450.27129    1305836.1   -1306813.3    593.86622    48631.318    251.40736    2.9289249 
+    1400   -794.25213    2263.5122    157.14177   -3057.7643     645.6531     466.2204    446.22253   -3285.1821   -420.65316    1305903.7   -1306813.8    1386.3481    48631.318    245.20568    1.8917548 
+    1450    -776.1076    2287.6591    158.81814   -3063.7667     427.0331    479.10417    439.67675   -3285.9536   -395.13308    1306087.6   -1306816.1    2936.7117    48631.318    248.87185  0.061341392 
+    1500   -725.48032    2371.4108    164.63251   -3096.8911    390.03135    464.30817    446.91941   -3284.7808   -393.16302    1306095.4   -1306815.6    3544.3635    48631.318    258.01262  0.011585228 
+    1550   -671.48696    2315.9233    160.78035   -2987.4102    457.04771    500.26018     464.7623    -3284.931   -400.98142    1306091.7   -1306815.3    2052.6204    48631.318    251.97656 0.0094518433 
+    1600   -618.82679    2449.0893    170.02525   -3067.9161    425.47171    474.66369    471.99137   -3284.3677    -430.3224    1306091.3   -1306816.6    441.31257    48631.318    266.46283  0.014263201 
+    1650   -567.82233    2425.2281    168.36872   -2993.0504    421.02008    511.26686    463.22202   -3285.0378   -377.24205    1306088.4   -1306814.7    5198.6214    48631.318    263.83232  0.074728934 
+    1700   -502.46013    2441.8437    169.52224   -2944.3039    642.39863    512.90005    490.39655    -3283.975   -417.39351    1305929.1   -1306817.7    1141.2401    48631.318    264.52268    2.0436397 
+    1750   -459.52135    2499.0847    173.49613    -2958.606    679.34078    505.30943    484.78276   -3284.6269   -384.28217    1305861.7   -1306820.8    1527.0852    48631.318    270.10144    3.1876179 
+    1800   -471.14322    2476.2445    171.91047   -2947.3877    442.48278     530.4566     474.0343   -3284.0957   -371.97492    1306084.3   -1306822.6    3392.0306    48631.318    269.36641    0.1041603 
+    1850   -462.80151    2536.7173    176.10873   -2999.5188    437.07855    525.05914    474.07725   -3283.7908   -422.22641    1306091.6   -1306821.3    1630.1204    48631.318    275.99568  0.016808725 
+    1900    -469.8785    2468.9596    171.40473   -2938.8381     446.7879     531.6128    496.02681   -3284.2335   -395.17163    1306085.7   -1306819.6    3119.2384    48631.318    268.62462  0.014603394 
+    1950   -491.07182    2445.6794    169.78853   -2936.7512    457.80204    527.21208     470.1608   -3283.9622   -391.90163    1306101.9     -1306818    1122.0978    48631.318    266.08919  0.018903661 
+    2000   -518.41243     2418.604    167.90885   -2937.0165    415.92605    536.62844    480.48912   -3283.7876   -363.72641    1306096.2   -1306818.7    4474.8778    48631.318    263.07743   0.13492637 
+Loop time of 22.3198 on 4 procs for 2000 steps with 5500 atoms
+
+Performance: 3.871 ns/day, 6.200 hours/ns, 89.606 timesteps/s
+98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 11.452     | 12.249     | 12.556     |  13.2 | 54.88
+Bond    | 0.71352    | 0.72923    | 0.74557    |   1.3 |  3.27
+Kspace  | 5.7189     | 6.0293     | 6.8195     |  18.6 | 27.01
+Neigh   | 0.44028    | 0.44044    | 0.44065    |   0.0 |  1.97
+Comm    | 0.39667    | 0.40817    | 0.41558    |   1.1 |  1.83
+Output  | 0.0019479  | 0.0032187  | 0.0068657  |   3.7 |  0.01
+Modify  | 2.413      | 2.4256     | 2.4347     |   0.5 | 10.87
+Other   |            | 0.0349     |            |       |  0.16
+
+Nlocal:    1375 ave 1407 max 1349 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Nghost:    8082.5 ave 8114 max 8047 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:    325715 ave 343636 max 314954 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 1302860
+Ave neighs/atom = 236.884
+Ave special neighs/atom = 15.6364
+Neighbor list builds = 44
+Dangerous builds = 0
+Total wall time: 0:00:22

From aba472df3b0b48af8b8c367f2bfa184b4b466fc7 Mon Sep 17 00:00:00 2001
From: charlie sievers <charliesievers@charlies-MacBook-Pro.local>
Date: Tue, 17 Sep 2019 12:25:07 -0700
Subject: [PATCH 153/192] 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 636a8aaef99dd8554b0a269c81a50a2b2a5b7842 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 16:06:12 -0400
Subject: [PATCH 154/192] whitespace cleanup, mention pip install --user

---
 tools/replica/reorder_remd_traj.py | 245 +++++++++++++++--------------
 1 file changed, 123 insertions(+), 122 deletions(-)

diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
index c8c467ffe0..5934a7fdd6 100644
--- a/tools/replica/reorder_remd_traj.py
+++ b/tools/replica/reorder_remd_traj.py
@@ -2,18 +2,18 @@
 
 """
 LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories are arranged by
-replica, i.e., each trajectory is a continuous replica that records all the 
+replica, i.e., each trajectory is a continuous replica that records all the
 ups and downs in temperature. However, often the requirement is trajectories
 that are continuous in temperature, which is achieved by this tool.
 
-Author: 
+Author:
 Tanmoy Sanyal, Shell lab, Chemical Engineering, UC Santa Barbara
 Email: tanmoy dot 7989 at gmail dot com
 
 Usage
 -----
 To get detailed information about the arguments, flags, etc use:
-python reorder_remd_traj.py -h or 
+python reorder_remd_traj.py -h or
 python reorder_remd_traj.py --help
 
 Features of this script
@@ -66,17 +66,17 @@ def _get_nearest_temp(temps, query_temp):
     """
     Helper function to get the nearest temp in a list
     from a given query_temp
-    
+
     :param temps: list of temps.
-    
+
     :param query_temp: query temp
-    
+
     Returns:
     idx: index of nearest temp in the list
-    
+
     out_temp: nearest temp from the list
     """
-    
+
     if isinstance(temps, list): temps = np.array(temps)
     idx = np.argmin(abs(temps - query_temp))
     out_temp = temps[idx]
@@ -84,17 +84,17 @@ def _get_nearest_temp(temps, query_temp):
 
 
 def readwrite(trajfn, mode = "rb"):
-    """ 
+    """
     Helper function for input/output LAMMPS traj files.
     Trajectories may be plain text, .gz or .bz2 compressed.
-        
+
     :param trajfn: name of LAMMPS traj
-    
+
     :param mode: "r" ("w") and "rb" ("wb") depending on read or write
-        
+
     Returns: file pointer
     """
-    
+
     if trajfn.endswith(".gz"):
         return gzip.GzipFile(trajfn, mode)
     elif trajfn.endswith(".bz2"):
@@ -105,32 +105,32 @@ def readwrite(trajfn, mode = "rb"):
 
 def get_replica_frames(logfn, temps, nswap, writefreq):
     """
-    Get a list of frames from each replica that is 
+    Get a list of frames from each replica that is
     at a particular temp. Do this for all temps.
-    
+
     :param logfn: master LAMMPS log file that contains the temp
                   swap history of all replicas
-    
+
     :param temps: list of all temps used in the REMD simulation.
-    
+
     :param nswap: swap frequency of the REMD simulation
-    
+
     :param writefreq: traj dump frequency in LAMMPS
-    
-    Returns: master_frametuple_dict: 
+
+    Returns: master_frametuple_dict:
              dict containing a tuple (replica #, frame #) for each temp.
     """
-    
+
     n_rep = len(temps)
     swap_history = np.loadtxt(logfn, skiprows = 3)
-    master_frametuple_dict = dict( (n, []) for n in range(n_rep) ) 
-    
+    master_frametuple_dict = dict( (n, []) for n in range(n_rep) )
+
     # walk through the replicas
     print("Getting frames from all replicas at temperature:")
     for n in range(n_rep):
         print("%3.2f K" % temps[n])
         rep_inds = [np.where(x[1:] == n)[0][0] for x in swap_history]
-        
+
         # case-1: when frames are dumped faster than temp. swaps
         if writefreq <= nswap:
             for ii, i in enumerate(rep_inds[:-1]):
@@ -138,54 +138,54 @@ def get_replica_frames(logfn, temps, nswap, writefreq):
                 stop = int( (ii+1) * nswap / writefreq)
                 [master_frametuple_dict[n].append( (i,x) ) \
                                         for x in range(start, stop)]
-        
+
         # case-2: when temps. are swapped faster than dumping frames
         else:
             nskip = int(writefreq / nswap)
             [master_frametuple_dict[n].append( (i,ii) ) \
             for ii, i in enumerate(rep_inds[0::nskip])]
-    
+
     return master_frametuple_dict
 
 
 def get_byte_index(rep_inds, byteindfns, intrajfns):
     """
     Get byte indices from (un-ordered) trajectories.
-    
+
     :param rep_inds: indices of replicas to process on this proc
-    
+
     :param byteindsfns: list of filenames that will contain the byte indices
-    
+
     :param intrajfns: list of (unordered) input traj filenames
     """
     for n in rep_inds:
         # check if the byte indices for this traj has aleady been computed
         if os.path.isfile(byteindfns[n]): continue
-        
+
         # extract bytes
-        fobj = readwrite(intrajfns[n]) 
+        fobj = readwrite(intrajfns[n])
         byteinds = [ [0,0] ]
-        
+
         # place file pointer at first line
         nframe = 0
         first_line = fobj.readline()
         cur_pos = fobj.tell()
-        
+
         # status printed only for replica read on root proc
         # this assumes that each proc takes roughly the same time
         if me == ROOT:
-            pb = tqdm(desc = "Reading replicas", leave = True, 
-                  position = ROOT + 2*me, 
-                  unit = "B/replica", unit_scale = True, 
+            pb = tqdm(desc = "Reading replicas", leave = True,
+                  position = ROOT + 2*me,
+                  unit = "B/replica", unit_scale = True,
                   unit_divisor = 1024)
-        
+
         # start crawling through the bytes
         while True:
             next_line = fobj.readline()
             if len(next_line) == 0: break
             # this will only work with lammpstrj traj format.
-            # this condition essentially checks periodic recurrences 
-            # of the token TIMESTEP. Each time it is found, 
+            # this condition essentially checks periodic recurrences
+            # of the token TIMESTEP. Each time it is found,
             # we have crawled through a frame (snapshot)
             if next_line == first_line:
                 nframe += 1
@@ -194,72 +194,72 @@ def get_byte_index(rep_inds, byteindfns, intrajfns):
             cur_pos = fobj.tell()
             if me == ROOT: pb.update(0)
         if me == ROOT: pb.close()
-        
+
         # take care of the EOF
         cur_pos = fobj.tell()
         byteinds.append( [nframe+1, cur_pos] ) # dummy index for the EOF
-        
+
         # write to file
         np.savetxt(byteindfns[n], np.array(byteinds), fmt = "%d")
-        
+
         # close the trajfile object
         fobj.close()
-        
+
         return
 
 
-def write_reordered_traj(temp_inds, byte_inds, outtemps, temps, 
+def write_reordered_traj(temp_inds, byte_inds, outtemps, temps,
                          frametuple_dict, nprod, writefreq,
                          outtrajfns, infobjs):
     """
     Reorders trajectories by temp. and writes them to disk
-    
-    :param temp_inds: list index of temps (in the list of all temps) for which 
+
+    :param temp_inds: list index of temps (in the list of all temps) for which
                       reordered trajs will be produced on this proc.
-    
+
     :param byte_inds: dict containing the (previously stored) byte indices
                       for each replica file (key = replica number)
-    
+
     :param outtemps: list of all temps for which to produce reordered trajs.
-    
+
     :param temps: list of all temps used in the REMD simulation.
-    
+
     :param outtrajfns: list of filenames for output (ordered) trajs.
-    
-    :param frametuple_dict: dict containing a tuple (replica #, frame #) 
+
+    :param frametuple_dict: dict containing a tuple (replica #, frame #)
                             for each temp.
-    
-    :param nprod: number of production timesteps. 
-                  Last (nprod / writefreq) frames 
+
+    :param nprod: number of production timesteps.
+                  Last (nprod / writefreq) frames
                   from the end will be written to disk.
-    
+
     :param writefreq: traj dump frequency in LAMMPS
-    
+
     :param infobjs: list of file pointers to input (unordered) trajs.
     """
-    
+
     nframes = int(nprod / writefreq)
-    
+
     for n in temp_inds:
         # open string-buffer and file
         buf = IOBuffer()
         of = readwrite(outtrajfns[n], mode = "wb")
-        
+
         # get frames
         abs_temp_ind = np.argmin( abs(temps - outtemps[n]) )
         frametuple = frametuple_dict[abs_temp_ind][-nframes:]
-         
+
         # write frames to buffer
         if me == ROOT:
-            pb = tqdm(frametuple, 
+            pb = tqdm(frametuple,
                   desc = ("Buffering trajectories for writing"),
                   leave = True, position = ROOT + 2*me,
                   unit = 'frame/replica', unit_scale = True)
-                  
+
             iterable = pb
         else:
             iterable = frametuple
-        
+
         for i, (rep, frame) in enumerate(iterable):
             infobj = infobjs[rep]
             start_ptr = int(byte_inds[rep][frame,1])
@@ -268,52 +268,52 @@ def write_reordered_traj(temp_inds, byte_inds, outtemps, temps,
             infobj.seek(start_ptr)
             buf.write(infobj.read(byte_len))
         if me == ROOT: pb.close()
-        
+
         # write buffer to disk
         if me == ROOT: print("Writing buffer to file")
         of.write(buf.getvalue())
         of.close()
         buf.close()
-    
+
     for i in infobjs: i.close()
-    
+
     return
-        
-        
+
+
 def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
                        kB = 0.001987):
     """
     Gets configurational log-weights (logw) for each frame and at each temp.
     from the REMD simulation. ONLY WRITTEN FOR THE CANONICAL (NVT) ensemble.
-    
-    This weights can be used to calculate the 
+
+    This weights can be used to calculate the
     ensemble averaged value of any simulation observable X at a given temp. T :
     <X> (T) = \sum_{k=1, ntemps} \sum_{n=1, nframes} w[idx][k,n] X[k,n]
     where nframes is the number of frames to use from each *reordered* traj
-    
+
     :param enefn: ascii file (readable by numpy.loadtxt) containing an array
                   u[r,n] of *total* potential energy for the n-th frame for
                   the r-th replica.
-    
-    :param frametuple_dict: dict containing a tuple (replica #, frame #) 
+
+    :param frametuple_dict: dict containing a tuple (replica #, frame #)
                             for each temp.
-    
+
     :param temps: array of temps. used in the REMD simulation
-    
-    :param nprod: number of production timesteps. Last (nprod / writefreq) 
+
+    :param nprod: number of production timesteps. Last (nprod / writefreq)
                   frames from the end will be written to disk.
-    
+
     :param writefreq: traj dump frequency in LAMMPS
-    
+
     :param kB : Boltzmann constant to set the energy scale.
                 Default is in kcal/mol
-    
+
     Returns: logw: dict, logw[l][k,n] gives the log weights from the
                    n-th frame of the k-th temp. *ordered* trajectory
                    to reweight to the l-th temp.
-    
+
     """
-    
+
     try:
         import pymbar
     except ImportError:
@@ -321,36 +321,37 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
               Configurational log-weight calculation requires pymbar.
               Here are some options to install it:
               conda install -c omnia pymbar
-              pip install pymbar
-          
+              pip install --user pymbar
+              sudo pip install pymbar
+
               To install the dev. version directly from github, use:
               pip install pip install git+https://github.com/choderalab/pymbar.git
               """)
-              
+
     u_rn = np.loadtxt(enefn)
     ntemps = u_rn.shape[0] # number of temps.
     nframes = int(nprod / writefreq) # number of frames at each temp.
-    
+
     # reorder the temps
     u_kn = np.zeros([ntemps, nframes], float)
     for k in range(ntemps):
         frame_tuple = frametuple_dict[k][-nframes:]
         for i, (rep, frame) in enumerate(frame_tuple):
             u_kn[k, i] = u_rn[rep, frame]
-    
-    # prep input for pymbar    
+
+    # prep input for pymbar
     #1) array of frames at each temp.
     nframes_k = nframes * np.ones(ntemps, np.uint8)
-    
+
     #2) inverse temps. for chosen energy scale
     beta_k = 1.0 / (kB * temps)
-    
+
     #3) get reduced energies (*ONLY FOR THE CANONICAL ENSEMBLE*)
     u_kln = np.zeros([ntemps, ntemps, nframes], float)
     for k in range(ntemps):
         for l in range(ntemps):
             u_kln[ k, l, 0:nframes_k[k] ] = beta_k[l] * u_kn[k, 0:nframes_k[k]]
-    
+
     # run pymbar and extract the free energies
     print("\nRunning pymbar...")
     mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True)
@@ -377,7 +378,7 @@ if __name__ == "__main__":
     parser = argparse.ArgumentParser(description = __doc__,
              formatter_class = argparse.RawDescriptionHelpFormatter)
 
-    parser.add_argument("prefix", 
+    parser.add_argument("prefix",
                         help = "Prefix of REMD LAMMPS trajectories.\
                         Supply full path. Trajectories assumed to be named as \
                         <prefix>.%%d.lammpstrj. \
@@ -392,7 +393,7 @@ if __name__ == "__main__":
     parser.add_argument("-tfn", "--tempfn", default = "temps.txt",
                         help = "ascii file (readable by numpy.loadtxt) with \
                         the temperatures used in the REMD simulation.")
-    
+
     parser.add_argument("-ns", "--nswap", type = int,
                         help = "Swap frequency used in LAMMPS temper command")
 
@@ -405,11 +406,11 @@ if __name__ == "__main__":
                         trajectories.\
                         This should be in units of the LAMMPS timestep")
 
-    parser.add_argument("-logw", "--logw", action = 'store_true', 
+    parser.add_argument("-logw", "--logw", action = 'store_true',
                         help = "Supplying this flag \
                         calculates *canonical* (NVT ensemble) log weights")
-                    
-    parser.add_argument("-e", "--enefn", 
+
+    parser.add_argument("-e", "--enefn",
                         help = "File that has n_replica x n_frames array\
                         of total potential energies")
 
@@ -418,19 +419,19 @@ if __name__ == "__main__":
                         help = "Boltzmann constant in appropriate units. \
                         Default is kcal/mol")
 
-    parser.add_argument("-ot", "--out_temps", nargs = '+', type = np.float64, 
+    parser.add_argument("-ot", "--out_temps", nargs = '+', type = np.float64,
                         help = "Reorder trajectories at these temperatures.\n \
                         Default is all temperatures used in the simulation")
 
     parser.add_argument("-od", "--outdir", default = ".",
                         help = "All output will be saved to this directory")
-                    
+
     # parse inputs
     args = parser.parse_args()
     traj_prefix = os.path.abspath(args.prefix)
     logfn = os.path.abspath(args.logfn)
     tempfn = os.path.abspath(args.tempfn)
-    
+
     nswap = args.nswap
     writefreq = args.nwrite
     nprod = args.nprod
@@ -454,7 +455,7 @@ if __name__ == "__main__":
         elif get_logw and not os.path.isfile(enefn):
             raise IOError("Canonical log-weight calculation requested but\
                           energy file %s not found" % enefn)
-        
+
     # get (unordered) trajectories
     temps = np.loadtxt(tempfn)
     ntemps = len(temps)
@@ -470,8 +471,8 @@ if __name__ == "__main__":
             intrajfns[i] = this_intrajfn + ".bz2"
         else:
             if me == ROOT:
-                raise IOError("Trajectory for replica # %d missing" % i) 
-    
+                raise IOError("Trajectory for replica # %d missing" % i)
+
     # set output filenames
     outprefix = os.path.join(outdir, traj_prefix.split('/')[-1])
     outtrajfns = ["%s.%3.2f.lammpstrj.gz" % \
@@ -482,44 +483,44 @@ if __name__ == "__main__":
     frametuplefn = outprefix + '.frametuple.pickle'
     if get_logw:
         logwfn = outprefix + ".logw.pickle"
-    
-    
+
+
     # get a list of all frames at a particular temp visited by each replica
     # this is fast so run only on ROOT proc.
     master_frametuple_dict = {}
     if me == ROOT:
-        master_frametuple_dict = get_replica_frames(logfn = logfn, 
+        master_frametuple_dict = get_replica_frames(logfn = logfn,
                                                     temps = temps,
                                                     nswap = nswap,
                                                     writefreq = writefreq)
         # save to a pickle from the ROOT proc
         with open(frametuplefn, 'wb') as of:
             pickle.dump(master_frametuple_dict, of)
-        
+
     # broadcast to all procs
     master_frametuple_dict = comm.bcast(master_frametuple_dict, root = ROOT)
-    
+
     # define a chunk of replicas  to process on each proc
     CHUNKSIZE_1 = int(ntemps/nproc)
     if me < nproc - 1:
         my_rep_inds = range( (me*CHUNKSIZE_1), (me+1)*CHUNKSIZE_1 )
     else:
         my_rep_inds = range( (me*CHUNKSIZE_1), ntemps )
-    
+
     # get byte indices from replica (un-ordered) trajs. in parallel
-    get_byte_index(rep_inds = my_rep_inds, 
+    get_byte_index(rep_inds = my_rep_inds,
                    byteindfns = byteindfns,
                    intrajfns = intrajfns)
-    
+
     # block until all procs have finished
     comm.barrier()
-    
+
     # open all replica files for reading
     infobjs = [readwrite(i) for i in intrajfns]
-    
+
     # open all byteindex files
     byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) )
-    
+
     # define a chunk of output trajs. to process for each proc.
     # # of reordered trajs. to write may be less than the total # of replicas
     # which is usually equal to the requested nproc. If that is indeed the case,
@@ -537,35 +538,35 @@ if __name__ == "__main__":
         my_temp_inds = range( (me*CHUNKSIZE_2), (me+1)*CHUNKSIZE_1 )
     else:
         my_temp_inds = range( (me*CHUNKSIZE_2), n_out_temps)
-    
+
     # retire the excess procs
     # dont' forget to close any open file objects
     if me >= nproc_active:
         for fobj in infobjs: fobj.close()
         exit()
-    
+
     # write reordered trajectories to disk from active procs in parallel
     write_reordered_traj(temp_inds = my_temp_inds,
                          byte_inds = byte_inds,
-                         outtemps = out_temps, temps = temps, 
+                         outtemps = out_temps, temps = temps,
                          frametuple_dict = master_frametuple_dict,
                          nprod = nprod, writefreq = writefreq,
-                         outtrajfns = outtrajfns, 
+                         outtrajfns = outtrajfns,
                          infobjs = infobjs)
-    
+
     # calculate canonical log-weights if requested
     # usually this is very fast so retire all but the ROOT proc
     if not get_logw: exit()
     if not me == ROOT: exit()
-    
-    logw = get_canonical_logw(enefn = enefn, temps = temps, 
+
+    logw = get_canonical_logw(enefn = enefn, temps = temps,
                               frametuple_dict = master_frametuple_dict,
                               nprod = nprod, writefreq = writefreq,
                               kB = kB)
-        
+
 
     # save the logweights to a pickle
     with open(logwfn, 'wb') as of:
         pickle.dump(logw, of)
 
-    
+

From 28b634f20d28a33467c1288afea3af4ec3245586 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 17 Sep 2019 16:10:14 -0400
Subject: [PATCH 155/192] some more whitespace cleanup

---
 tools/replica/example/parse_ene.py | 6 +++---
 tools/replica/reorder_remd_traj.py | 6 +++---
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/tools/replica/example/parse_ene.py b/tools/replica/example/parse_ene.py
index 56b9328a6a..00cee08d68 100644
--- a/tools/replica/example/parse_ene.py
+++ b/tools/replica/example/parse_ene.py
@@ -15,16 +15,16 @@ for i in range(ntemps):
     logfn = '%s.%d' % (logfnprefix, i)
     with open(logfn, 'r') as of:
         lines = of.readlines()
-    
+
     # extract relevant lines from logfile
     start = [lines.index(line) for line in lines if line.startswith(start_token)][0]
     lines = lines[(start+1) : ]
     stop = [lines.index(line) for line in lines if line.startswith(end_token)][0]
     lines = lines[:stop]
-    
+
     # store the potential energies
     pe = [float(line.strip().split()[-1]) for line in lines]
     u_kn.append(pe)
-    
+
 u_kn = np.array(u_kn)
 np.savetxt('ene.peptide', u_kn, fmt = '%5.5f')
diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py
index 66e9489913..5f4f316b14 100644
--- a/tools/replica/reorder_remd_traj.py
+++ b/tools/replica/reorder_remd_traj.py
@@ -351,7 +351,7 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
     u_kln = np.zeros([ntemps, ntemps, nframes], float)
     for k in range(ntemps):
         u_kln[k] = np.outer(beta_k, u_kn[k])
-        
+
     # run pymbar and extract the free energies
     print("\nRunning pymbar...")
     mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True)
@@ -368,7 +368,7 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq,
             denom = f_k - beta_k[k] * u_kn[k,n]
             for l in range(ntemps):
                 logw[l][k,n] = num - logsumexp(denom) - log_nframes
-            
+
     return logw
 
 
@@ -518,7 +518,7 @@ if __name__ == "__main__":
 
     # open all replica files for reading
     infobjs = [readwrite(i, "rb") for i in intrajfns]
-    
+
     # open all byteindex files
     byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) )
 

From df3fad3b491d8ba9d1c596890b39003d5eb2b682 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 18 Sep 2019 14:35:12 -0400
Subject: [PATCH 156/192] output number of processors when reporting a mismatch
 on reading a restart

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

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

From 2ea11b3195ece92f1ca1f4cea395cd90c31e5e87 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 18 Sep 2019 15:50:26 -0400
Subject: [PATCH 157/192] implement test for C++11 and document it

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

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

From e847777e43d424470ece7ea6e1affd86b39085ee Mon Sep 17 00:00:00 2001
From: Mary Alice Cusentino <mcusent@sandia.gov>
Date: Wed, 18 Sep 2019 14:34:20 -0600
Subject: [PATCH 158/192] Added W-Be example to example/snap folder

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

diff --git a/examples/snap/WBe_Wood_PRB2019.snap b/examples/snap/WBe_Wood_PRB2019.snap
new file mode 120000
index 0000000000..35454e3eb8
--- /dev/null
+++ b/examples/snap/WBe_Wood_PRB2019.snap
@@ -0,0 +1 @@
+../../potentials/WBe_Wood_PRB2019.snap
\ No newline at end of file
diff --git a/examples/snap/WBe_Wood_PRB2019.snapcoeff b/examples/snap/WBe_Wood_PRB2019.snapcoeff
new file mode 120000
index 0000000000..b734e52610
--- /dev/null
+++ b/examples/snap/WBe_Wood_PRB2019.snapcoeff
@@ -0,0 +1 @@
+../../potentials/WBe_Wood_PRB2019.snapcoeff
\ No newline at end of file
diff --git a/examples/snap/WBe_Wood_PRB2019.snapparam b/examples/snap/WBe_Wood_PRB2019.snapparam
new file mode 120000
index 0000000000..8f3530ffd6
--- /dev/null
+++ b/examples/snap/WBe_Wood_PRB2019.snapparam
@@ -0,0 +1 @@
+../../potentials/WBe_Wood_PRB2019.snapparam
\ No newline at end of file
diff --git a/examples/snap/in.snap.WBe.PRB2019 b/examples/snap/in.snap.WBe.PRB2019
new file mode 100644
index 0000000000..1e25bbb6a6
--- /dev/null
+++ b/examples/snap/in.snap.WBe.PRB2019
@@ -0,0 +1,48 @@
+# Demonstrate SNAP W-Be potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary	p p p
+
+lattice         bcc $a
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	2 box
+create_atoms	1 box
+mass 1 183.84
+mass 2 9.012182
+
+set	group all type/fraction 2 0.05 3590153 # Change 5% of W to He
+group	tungsten 	 type 1
+group	beryllium	 type 2
+# choose potential
+
+include WBe_Wood_PRB2019.snap
+
+# Setup output
+
+thermo		10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459
+fix 1 all nve
+run             ${nsteps}
+
diff --git a/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1
new file mode 100644
index 0000000000..2b889e036b
--- /dev/null
+++ b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1
@@ -0,0 +1,154 @@
+LAMMPS (7 Aug 2019)
+# Demonstrate SNAP W-Be potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary	p p p
+
+lattice         bcc $a
+lattice         bcc 3.1803
+Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 4 0 ${ny} 0 ${nz}
+region		box block 0 4 0 4 0 ${nz}
+region		box block 0 4 0 4 0 4
+create_box	2 box
+Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 128 atoms
+  create_atoms CPU = 0.000234842 secs
+mass 1 183.84
+mass 2 9.012182
+
+set	group all type/fraction 2 0.05 3590153 # Change 5% of W to He
+  5 settings made for type/fraction
+group	tungsten 	 type 1
+123 atoms in group tungsten
+group	beryllium	 type 2
+5 atoms in group beryllium
+# choose potential
+
+include WBe_Wood_PRB2019.snap
+# Definition of SNAP+ZBL potential.
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz1 equal 74
+variable zblz2 equal 4
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
+pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
+pair_style hybrid/overlay zbl 4 4.8 snap
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 1 zbl 74 ${zblz1}
+pair_coeff 1 1 zbl 74 74
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 1 2 zbl 74 ${zblz2}
+pair_coeff 1 2 zbl 74 4
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff 2 2 zbl 4 ${zblz2}
+pair_coeff 2 2 zbl 4 4
+pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
+SNAP Element = W, Radius 0.5, Weight 1 
+SNAP Element = Be, Radius 0.417932, Weight 0.959049 
+SNAP keyword rcutfac 4.8123 
+SNAP keyword twojmax 8 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 1 
+SNAP keyword quadraticflag 0 
+
+
+# Setup output
+
+thermo		10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8123
+  ghost atom cutoff = 5.8123
+  binsize = 2.90615, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair snap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -8.5980876            0   -8.5596125   -35284.855 
+      10    299.29029   -8.5979965            0   -8.5596125   -35299.259 
+      20    288.99334   -8.5966759            0   -8.5596124   -35004.093 
+      30    269.91027   -8.5942284            0   -8.5596123   -34447.077 
+      40    243.57361   -8.5908505            0   -8.5596121   -33687.105 
+      50    212.21385   -8.5868284            0   -8.5596119   -32821.864 
+      60    178.77144   -8.5825391            0   -8.5596116    -31971.17 
+      70    146.71854    -8.578428            0   -8.5596113    -31245.51 
+      80    119.50956   -8.5749383            0   -8.5596111   -30724.137 
+      90    99.872785   -8.5724197            0    -8.559611   -30440.244 
+     100    89.604584   -8.5711027            0   -8.5596109   -30392.805 
+Loop time of 3.16831 on 1 procs for 100 steps with 128 atoms
+
+Performance: 1.364 ns/day, 17.602 hours/ns, 31.563 timesteps/s
+199.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.1672     | 3.1672     | 3.1672     |   0.0 | 99.97
+Neigh   | 0.00030208 | 0.00030208 | 0.00030208 |   0.0 |  0.01
+Comm    | 0.00029612 | 0.00029612 | 0.00029612 |   0.0 |  0.01
+Output  | 0.00019813 | 0.00019813 | 0.00019813 |   0.0 |  0.01
+Modify  | 0.00014448 | 0.00014448 | 0.00014448 |   0.0 |  0.00
+Other   |            | 0.0001433  |            |       |  0.00
+
+Nlocal:    128 ave 128 max 128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    727 ave 727 max 727 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    3710 ave 3710 max 3710 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  7420 ave 7420 max 7420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 7420
+Ave neighs/atom = 57.9688
+Neighbor list builds = 1
+Dangerous builds = 0
+
+Total wall time: 0:00:03
diff --git a/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4
new file mode 100644
index 0000000000..d8cdae6810
--- /dev/null
+++ b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4
@@ -0,0 +1,154 @@
+LAMMPS (7 Aug 2019)
+# Demonstrate SNAP W-Be potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.1803
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary	p p p
+
+lattice         bcc $a
+lattice         bcc 3.1803
+Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 4 0 ${ny} 0 ${nz}
+region		box block 0 4 0 4 0 ${nz}
+region		box block 0 4 0 4 0 4
+create_box	2 box
+Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 128 atoms
+  create_atoms CPU = 0.000317097 secs
+mass 1 183.84
+mass 2 9.012182
+
+set	group all type/fraction 2 0.05 3590153 # Change 5% of W to He
+  5 settings made for type/fraction
+group	tungsten 	 type 1
+123 atoms in group tungsten
+group	beryllium	 type 2
+5 atoms in group beryllium
+# choose potential
+
+include WBe_Wood_PRB2019.snap
+# Definition of SNAP+ZBL potential.
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz1 equal 74
+variable zblz2 equal 4
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
+pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
+pair_style hybrid/overlay zbl 4 4.8 snap
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 1 zbl 74 ${zblz1}
+pair_coeff 1 1 zbl 74 74
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 1 2 zbl 74 ${zblz2}
+pair_coeff 1 2 zbl 74 4
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff 2 2 zbl 4 ${zblz2}
+pair_coeff 2 2 zbl 4 4
+pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
+SNAP Element = W, Radius 0.5, Weight 1 
+SNAP Element = Be, Radius 0.417932, Weight 0.959049 
+SNAP keyword rcutfac 4.8123 
+SNAP keyword twojmax 8 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 1 
+SNAP keyword quadraticflag 0 
+
+
+# Setup output
+
+thermo		10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8123
+  ghost atom cutoff = 5.8123
+  binsize = 2.90615, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair snap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.167 | 4.167 | 4.167 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -8.5980876            0   -8.5596125   -35284.855 
+      10    296.24946   -8.5976065            0   -8.5596124    -35140.29 
+      20    282.27904   -8.5958147            0   -8.5596123     -34710.3 
+      30    259.54978   -8.5928995            0   -8.5596121    -34060.43 
+      40    230.41412   -8.5891626            0   -8.5596119   -33258.275 
+      50    197.85135   -8.5849861            0   -8.5596116   -32389.527 
+      60    165.21732   -8.5808005            0   -8.5596113   -31550.426 
+      70    135.94024   -8.5770455            0   -8.5596111   -30839.006 
+      80    113.06617   -8.5741117            0   -8.5596109   -30339.177 
+      90    98.542347    -8.572249            0   -8.5596109    -30094.29 
+     100    92.524343   -8.5714774            0   -8.5596111   -30091.988 
+Loop time of 0.813674 on 4 procs for 100 steps with 128 atoms
+
+Performance: 5.309 ns/day, 4.520 hours/ns, 122.899 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.79079    | 0.79788    | 0.80888    |   0.8 | 98.06
+Neigh   | 7.1049e-05 | 8.0049e-05 | 9.2983e-05 |   0.0 |  0.01
+Comm    | 0.0041246  | 0.01515    | 0.022235   |   5.5 |  1.86
+Output  | 0.000144   | 0.00017095 | 0.00024796 |   0.0 |  0.02
+Modify  | 4.4823e-05 | 5.8889e-05 | 7.2718e-05 |   0.0 |  0.01
+Other   |            | 0.000338   |            |       |  0.04
+
+Nlocal:    32 ave 37 max 28 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Nghost:    431 ave 435 max 426 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:    927 ave 1071 max 821 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+FullNghs:  1854 ave 2144 max 1624 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 7416
+Ave neighs/atom = 57.9375
+Neighbor list builds = 1
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/potentials/WBe_Wood_PRB2019.snap b/potentials/WBe_Wood_PRB2019.snap
new file mode 100644
index 0000000000..6c32256a19
--- /dev/null
+++ b/potentials/WBe_Wood_PRB2019.snap
@@ -0,0 +1,15 @@
+# DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019) 
+# Definition of SNAP+ZBL potential.
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz1 equal 74
+variable zblz2 equal 4
+
+# Specify hybrid with SNAP and ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
+pair_coeff 1 1 zbl ${zblz1} ${zblz1}
+pair_coeff 1 2 zbl ${zblz1} ${zblz2}
+pair_coeff 2 2 zbl ${zblz2} ${zblz2}
+pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be
+
diff --git a/potentials/WBe_Wood_PRB2019.snapcoeff b/potentials/WBe_Wood_PRB2019.snapcoeff
new file mode 100644
index 0000000000..c72baabd74
--- /dev/null
+++ b/potentials/WBe_Wood_PRB2019.snapcoeff
@@ -0,0 +1,117 @@
+# LAMMPS SNAP coefficients for WBe
+
+2 56
+W 0.5 1
+ -0.000000000000 # B[0] 
+ -0.001487061994 # B[1, 0, 0, 0] 
+  0.075808306870 # B[2, 1, 0, 1] 
+  0.538735683870 # B[3, 1, 1, 2] 
+ -0.074148039366 # B[4, 2, 0, 2] 
+  0.602629813770 # B[5, 2, 1, 3] 
+ -0.147022424344 # B[6, 2, 2, 2] 
+  0.117756828488 # B[7, 2, 2, 4] 
+ -0.026490439049 # B[8, 3, 0, 3] 
+ -0.035162708767 # B[9, 3, 1, 4] 
+  0.064315385091 # B[10, 3, 2, 3] 
+ -0.131936948089 # B[11, 3, 2, 5] 
+ -0.021272860272 # B[12, 3, 3, 4] 
+ -0.091171134054 # B[13, 3, 3, 6] 
+ -0.024396224398 # B[14, 4, 0, 4] 
+ -0.059813132803 # B[15, 4, 1, 5] 
+  0.069585393203 # B[16, 4, 2, 4] 
+ -0.085344044181 # B[17, 4, 2, 6] 
+ -0.155425254597 # B[18, 4, 3, 5] 
+ -0.117031758367 # B[19, 4, 3, 7] 
+ -0.040956258020 # B[20, 4, 4, 4] 
+ -0.084465000389 # B[21, 4, 4, 6] 
+ -0.020367513630 # B[22, 4, 4, 8] 
+ -0.010730484318 # B[23, 5, 0, 5] 
+ -0.054777575658 # B[24, 5, 1, 6] 
+  0.050742893747 # B[25, 5, 2, 5] 
+ -0.004686334611 # B[26, 5, 2, 7] 
+ -0.116372907121 # B[27, 5, 3, 6] 
+  0.005542497708 # B[28, 5, 3, 8] 
+ -0.126526795635 # B[29, 5, 4, 5] 
+ -0.080163926221 # B[30, 5, 4, 7] 
+ -0.082426250179 # B[31, 5, 5, 6] 
+ -0.010558777281 # B[32, 5, 5, 8] 
+ -0.001939058038 # B[33, 6, 0, 6] 
+ -0.027907949962 # B[34, 6, 1, 7] 
+  0.049483908476 # B[35, 6, 2, 6] 
+  0.005103754385 # B[36, 6, 2, 8] 
+ -0.054751505141 # B[37, 6, 3, 7] 
+ -0.055556071011 # B[38, 6, 4, 6] 
+ -0.006026917619 # B[39, 6, 4, 8] 
+ -0.060889030109 # B[40, 6, 5, 7] 
+ -0.029977673973 # B[41, 6, 6, 6] 
+ -0.014987527280 # B[42, 6, 6, 8] 
+ -0.006697686658 # B[43, 7, 0, 7] 
+  0.017369624409 # B[44, 7, 1, 8] 
+  0.047864358817 # B[45, 7, 2, 7] 
+ -0.001989812679 # B[46, 7, 3, 8] 
+  0.000153530925 # B[47, 7, 4, 7] 
+ -0.003862356345 # B[48, 7, 5, 8] 
+ -0.009754314198 # B[49, 7, 6, 7] 
+  0.000777958970 # B[50, 7, 7, 8] 
+ -0.003031424287 # B[51, 8, 0, 8] 
+  0.015612715209 # B[52, 8, 2, 8] 
+  0.003210129646 # B[53, 8, 4, 8] 
+ -0.013088799947 # B[54, 8, 6, 8] 
+  0.001465970755 # B[55, 8, 8, 8] 
+Be 0.417932 0.959049
+  0.000000000000 # B[0] 
+ -0.000112143918 # B[1, 0, 0, 0] 
+  0.002449805180 # B[2, 1, 0, 1] 
+  0.189705916830 # B[3, 1, 1, 2] 
+ -0.019967429692 # B[4, 2, 0, 2] 
+  0.286015704682 # B[5, 2, 1, 3] 
+  0.072864063124 # B[6, 2, 2, 2] 
+  0.108748154196 # B[7, 2, 2, 4] 
+ -0.005203284351 # B[8, 3, 0, 3] 
+  0.043948598532 # B[9, 3, 1, 4] 
+  0.105425889093 # B[10, 3, 2, 3] 
+  0.060460134045 # B[11, 3, 2, 5] 
+ -0.003406205141 # B[12, 3, 3, 4] 
+  0.002306765306 # B[13, 3, 3, 6] 
+ -0.003845115174 # B[14, 4, 0, 4] 
+  0.029471162073 # B[15, 4, 1, 5] 
+  0.054901130330 # B[16, 4, 2, 4] 
+  0.010910192753 # B[17, 4, 2, 6] 
+  0.033885210622 # B[18, 4, 3, 5] 
+  0.008053439551 # B[19, 4, 3, 7] 
+ -0.001432298168 # B[20, 4, 4, 4] 
+  0.017478027729 # B[21, 4, 4, 6] 
+ -0.003402034990 # B[22, 4, 4, 8] 
+ -0.002655339820 # B[23, 5, 0, 5] 
+  0.012668749892 # B[24, 5, 1, 6] 
+  0.037521561888 # B[25, 5, 2, 5] 
+ -0.000682693314 # B[26, 5, 2, 7] 
+  0.008525913627 # B[27, 5, 3, 6] 
+  0.008977936348 # B[28, 5, 3, 8] 
+  0.006922732235 # B[29, 5, 4, 5] 
+  0.003031883044 # B[30, 5, 4, 7] 
+ -0.000345577975 # B[31, 5, 5, 6] 
+ -0.001041600679 # B[32, 5, 5, 8] 
+ -0.001407625493 # B[33, 6, 0, 6] 
+  0.004211558640 # B[34, 6, 1, 7] 
+  0.014450875461 # B[35, 6, 2, 6] 
+ -0.007033326252 # B[36, 6, 2, 8] 
+  0.004998742185 # B[37, 6, 3, 7] 
+ -0.002824617682 # B[38, 6, 4, 6] 
+  0.003831871934 # B[39, 6, 4, 8] 
+ -0.005700892700 # B[40, 6, 5, 7] 
+  0.000184422409 # B[41, 6, 6, 6] 
+  0.001592696824 # B[42, 6, 6, 8] 
+ -0.000804927645 # B[43, 7, 0, 7] 
+  0.008465358642 # B[44, 7, 1, 8] 
+  0.005460531160 # B[45, 7, 2, 7] 
+ -0.000639605094 # B[46, 7, 3, 8] 
+ -0.002403948393 # B[47, 7, 4, 7] 
+ -0.001267042453 # B[48, 7, 5, 8] 
+  0.003836940623 # B[49, 7, 6, 7] 
+  0.002333141437 # B[50, 7, 7, 8] 
+ -0.000665360637 # B[51, 8, 0, 8] 
+ -0.003460637865 # B[52, 8, 2, 8] 
+ -0.001598726043 # B[53, 8, 4, 8] 
+  0.001478744304 # B[54, 8, 6, 8] 
+  0.000806643203 # B[55, 8, 8, 8] 
diff --git a/potentials/WBe_Wood_PRB2019.snapparam b/potentials/WBe_Wood_PRB2019.snapparam
new file mode 100644
index 0000000000..e4fc4b4459
--- /dev/null
+++ b/potentials/WBe_Wood_PRB2019.snapparam
@@ -0,0 +1,11 @@
+# required
+rcutfac 4.8123
+twojmax 8
+
+# optional
+
+rfac0 0.99363
+rmin0 0
+bzeroflag 1
+quadraticflag 0 
+

From 5dba4b66c8964a362d7944e461eda820743ba605 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 18 Sep 2019 16:49:48 -0400
Subject: [PATCH 159/192] add warning banner to the LAMMPS output and refer to
 the C++11 issue on github

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

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

From b049b59015d12a7f45239cf814145698c97c04f9 Mon Sep 17 00:00:00 2001
From: "tanmoy.7989" <tanmoy.7989@gmail.com>
Date: Thu, 19 Sep 2019 00:25:22 -0700
Subject: [PATCH 160/192] revised documentation and added a citation trigger in
 .cpp file

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

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

From c26c8aca4fd953c74bf1621f4362c03936b6f898 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 07:34:27 -0400
Subject: [PATCH 161/192] get rid of (evil) tabs and trailing whitespace in
 bundled Pizza.py components

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

diff --git a/tools/python/pizza/cfg.py b/tools/python/pizza/cfg.py
index 8cefd38acd..bbd930ea3c 100644
--- a/tools/python/pizza/cfg.py
+++ b/tools/python/pizza/cfg.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-# certain rights in this software.  This software is distributed under 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # cfg tool
@@ -11,14 +11,14 @@
 oneline = "Convert LAMMPS snapshots to AtomEye CFG format"
 
 docstr = """
-c = cfg(d)		d = object containing atom coords (dump, data)
+c = cfg(d)              d = object containing atom coords (dump, data)
 
 c.one()                 write all snapshots to tmp.cfg
 c.one("new")            write all snapshots to new.cfg
 c.many()                write snapshots to tmp0000.cfg, tmp0001.cfg, etc
 c.many("new")           write snapshots to new0000.cfg, new0001.cfg, etc
-c.single(N)             write snapshot for timestep N to tmp.cfg 
-c.single(N,"file")      write snapshot for timestep N to file.cfg 
+c.single(N)             write snapshot for timestep N to tmp.cfg
+c.single(N,"file")      write snapshot for timestep N to file.cfg
 """
 
 # History
@@ -46,7 +46,7 @@ class cfg:
 
   def __init__(self,data):
     self.data = data
-   
+
   # --------------------------------------------------------------------
 
   def one(self,*args):
@@ -68,16 +68,16 @@ class cfg:
       print >>f,"Number of particles = %d " % len(atoms)
       print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
       print >>f,"H0(1,1) = %20.10f A " % xlen
-      print >>f,"H0(1,2) = 0.0 A " 
-      print >>f,"H0(1,3) = 0.0 A " 
-      print >>f,"H0(2,1) = 0.0 A " 
+      print >>f,"H0(1,2) = 0.0 A "
+      print >>f,"H0(1,3) = 0.0 A "
+      print >>f,"H0(2,1) = 0.0 A "
       print >>f,"H0(2,2) = %20.10f A " % ylen
-      print >>f,"H0(2,3) = 0.0 A " 
-      print >>f,"H0(3,1) = 0.0 A " 
-      print >>f,"H0(3,2) = 0.0 A " 
+      print >>f,"H0(2,3) = 0.0 A "
+      print >>f,"H0(3,1) = 0.0 A "
+      print >>f,"H0(3,2) = 0.0 A "
       print >>f,"H0(3,3) = %20.10f A " % zlen
       print >>f,"#"
-      
+
       for atom in atoms:
         itype = int(atom[1])
         xfrac = (atom[2]-box[0])/xlen
@@ -85,14 +85,14 @@ class cfg:
         zfrac = (atom[4]-box[2])/zlen
 #        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
         print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
-      
+
       print time,
       sys.stdout.flush()
       n += 1
-      
+
     f.close()
     print "\nwrote %d snapshots to %s in CFG format" % (n,file)
-      
+
   # --------------------------------------------------------------------
 
   def many(self,*args):
@@ -104,7 +104,7 @@ class cfg:
       which,time,flag = self.data.iterator(flag)
       if flag == -1: break
       time,box,atoms,bonds,tris,lines = self.data.viz(which)
-      
+
       if n < 10:
         file = root + "000" + str(n)
       elif n < 100:
@@ -112,7 +112,7 @@ class cfg:
       elif n < 1000:
         file = root + "0" + str(n)
       else:
-        file = root + str(n)  
+        file = root + str(n)
       file += ".cfg"
       f = open(file,"w")
 
@@ -123,16 +123,16 @@ class cfg:
       print >>f,"Number of particles = %d " % len(atoms)
       print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
       print >>f,"H0(1,1) = %20.10f A " % xlen
-      print >>f,"H0(1,2) = 0.0 A " 
-      print >>f,"H0(1,3) = 0.0 A " 
-      print >>f,"H0(2,1) = 0.0 A " 
+      print >>f,"H0(1,2) = 0.0 A "
+      print >>f,"H0(1,3) = 0.0 A "
+      print >>f,"H0(2,1) = 0.0 A "
       print >>f,"H0(2,2) = %20.10f A " % ylen
-      print >>f,"H0(2,3) = 0.0 A " 
-      print >>f,"H0(3,1) = 0.0 A " 
-      print >>f,"H0(3,2) = 0.0 A " 
+      print >>f,"H0(2,3) = 0.0 A "
+      print >>f,"H0(3,1) = 0.0 A "
+      print >>f,"H0(3,2) = 0.0 A "
       print >>f,"H0(3,3) = %20.10f A " % zlen
       print >>f,"#"
-      
+
       for atom in atoms:
         itype = int(atom[1])
         xfrac = (atom[2]-box[0])/xlen
@@ -140,14 +140,14 @@ class cfg:
         zfrac = (atom[4]-box[2])/zlen
 #        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
         print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
-      
+
       print time,
       sys.stdout.flush()
       f.close()
       n += 1
-  
+
     print "\nwrote %s snapshots in CFG format" % n
-  
+
   # --------------------------------------------------------------------
 
   def single(self,time,*args):
@@ -166,16 +166,16 @@ class cfg:
     print >>f,"Number of particles = %d " % len(atoms)
     print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
     print >>f,"H0(1,1) = %20.10f A " % xlen
-    print >>f,"H0(1,2) = 0.0 A " 
-    print >>f,"H0(1,3) = 0.0 A " 
-    print >>f,"H0(2,1) = 0.0 A " 
+    print >>f,"H0(1,2) = 0.0 A "
+    print >>f,"H0(1,3) = 0.0 A "
+    print >>f,"H0(2,1) = 0.0 A "
     print >>f,"H0(2,2) = %20.10f A " % ylen
-    print >>f,"H0(2,3) = 0.0 A " 
-    print >>f,"H0(3,1) = 0.0 A " 
-    print >>f,"H0(3,2) = 0.0 A " 
+    print >>f,"H0(2,3) = 0.0 A "
+    print >>f,"H0(3,1) = 0.0 A "
+    print >>f,"H0(3,2) = 0.0 A "
     print >>f,"H0(3,3) = %20.10f A " % zlen
     print >>f,"#"
-      
+
     for atom in atoms:
       itype = int(atom[1])
       xfrac = (atom[2]-box[0])/xlen
@@ -183,5 +183,5 @@ class cfg:
       zfrac = (atom[4]-box[2])/zlen
 #        print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  %15.10f  %15.10f  %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
       print >>f,"1.0  %d   %15.10f  %15.10f  %15.10f  0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
-      
+
     f.close()
diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 8098a2c4b7..1c6eb5edfd 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-# certain rights in this software.  This software is distributed under 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # dump tool
@@ -12,15 +12,15 @@ oneline = "Read, write, manipulate dump files and particle attributes"
 
 docstr = """
 d = dump("dump.one")              read in one or more dump files
-d = dump("dump.1 dump.2.gz")	  can be gzipped
-d = dump("dump.*")		  wildcard expands to multiple files
-d = dump("dump.*",0)		  two args = store filenames, but don't read
+d = dump("dump.1 dump.2.gz")      can be gzipped
+d = dump("dump.*")                wildcard expands to multiple files
+d = dump("dump.*",0)              two args = store filenames, but don't read
 
   incomplete and duplicate snapshots are deleted
   atoms will be unscaled if stored in files as scaled
-  self-describing column names assigned 
+  self-describing column names assigned
 
-time = d.next()             	  read next snapshot from dump files
+time = d.next()                   read next snapshot from dump files
 
   used with 2-argument constructor to allow reading snapshots one-at-a-time
   snapshot will be skipped only if another snapshot has same time stamp
@@ -31,21 +31,21 @@ time = d.next()             	  read next snapshot from dump files
 d.map(1,"id",3,"x")               assign names to columns (1-N)
 
   not needed if dump file is self-describing
-  
-d.tselect.all()			  select all timesteps
-d.tselect.one(N)		  select only timestep N
-d.tselect.none()		  deselect all timesteps
-d.tselect.skip(M)		  select every Mth step
+
+d.tselect.all()                   select all timesteps
+d.tselect.one(N)                  select only timestep N
+d.tselect.none()                  deselect all timesteps
+d.tselect.skip(M)                 select every Mth step
 d.tselect.test("$t >= 100 and $t < 10000")      select matching timesteps
-d.delete()	      	      	  delete non-selected timesteps
+d.delete()                        delete non-selected timesteps
 
   selecting a timestep also selects all atoms in the timestep
   skip() and test() only select from currently selected timesteps
   test() uses a Python Boolean expression with $t for timestep value
     Python comparison syntax: == != < > <= >= and or
 
-d.aselect.all()	      	                      select all atoms in all steps
-d.aselect.all(N)      	                      select all atoms in one step
+d.aselect.all()                               select all atoms in all steps
+d.aselect.all(N)                              select all atoms in one step
 d.aselect.test("$id > 100 and $type == 2")    select match atoms in all steps
 d.aselect.test("$id > 100 and $type == 2",N)  select matching atoms in one step
 
@@ -56,24 +56,24 @@ d.aselect.test("$id > 100 and $type == 2",N)  select matching atoms in one step
     Python comparison syntax: == != < > <= >= and or
     $name must end with a space
 
-d.write("file")	   	           write selected steps/atoms to dump file
-d.write("file",head,app)	   write selected steps/atoms to dump file
-d.scatter("tmp")		   write selected steps/atoms to multiple files
+d.write("file")                    write selected steps/atoms to dump file
+d.write("file",head,app)           write selected steps/atoms to dump file
+d.scatter("tmp")                   write selected steps/atoms to multiple files
 
   write() can be specified with 2 additional flags
     head = 0/1 for no/yes snapshot header, app = 0/1 for write vs append
   scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc
 
-d.scale() 	    	  	   scale x,y,z to 0-1 for all timesteps
-d.scale(100)			   scale atom coords for timestep N
-d.unscale()			   unscale x,y,z to box size to all timesteps
-d.unscale(1000)			   unscale atom coords for timestep N
-d.wrap()			   wrap x,y,z into periodic box via ix,iy,iz
-d.unwrap()			   unwrap x,y,z out of box via ix,iy,iz
-d.owrap("other")		   wrap x,y,z to same image as another atom
-d.sort()              	  	   sort atoms by atom ID in all selected steps
-d.sort("x")            	  	   sort atoms by column value in all steps
-d.sort(1000)			   sort atoms in timestep N
+d.scale()                          scale x,y,z to 0-1 for all timesteps
+d.scale(100)                       scale atom coords for timestep N
+d.unscale()                        unscale x,y,z to box size to all timesteps
+d.unscale(1000)                    unscale atom coords for timestep N
+d.wrap()                           wrap x,y,z into periodic box via ix,iy,iz
+d.unwrap()                         unwrap x,y,z out of box via ix,iy,iz
+d.owrap("other")                   wrap x,y,z to same image as another atom
+d.sort()                           sort atoms by atom ID in all selected steps
+d.sort("x")                        sort atoms by column value in all steps
+d.sort(1000)                       sort atoms in timestep N
 
   scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms
   wrap(), unwrap(), owrap() require ix,iy,iz be defined
@@ -85,8 +85,8 @@ d.sort(1000)			   sort atoms in timestep N
 m1,m2 = d.minmax("type")               find min/max values for a column
 d.set("$ke = $vx * $vx + $vy * $vy")   set a column to a computed value
 d.setv("type",vector)                  set a column to a vector of values
-d.spread("ke",N,"color")	       2nd col = N ints spread over 1st col
-d.clone(1000,"color")	       	       clone timestep N values to other steps
+d.spread("ke",N,"color")               2nd col = N ints spread over 1st col
+d.clone(1000,"color")                  clone timestep N values to other steps
 
   minmax() operates on selected timesteps and atoms
   set() operates on selected timesteps and atoms
@@ -107,17 +107,17 @@ d.clone(1000,"color")	       	       clone timestep N values to other steps
     values at every timestep are set to value at timestep N for that atom ID
     useful for propagating a color map
 
-t = d.time()  	     	       	   return vector of selected timestep values
+t = d.time()                            return vector of selected timestep values
 fx,fy,... = d.atom(100,"fx","fy",...)   return vector(s) for atom ID N
 fx,fy,... = d.vecs(1000,"fx","fy",...)  return vector(s) for timestep N
 
   atom() returns vectors with one value for each selected timestep
   vecs() returns vectors with one value for each selected atom in the timestep
 
-index,time,flag = d.iterator(0/1)          loop over dump snapshots
+index,time,flag = d.iterator(0/1)       loop over dump snapshots
 time,box,atoms,bonds,tris,lines = d.viz(index)   return list of viz objects
-d.atype = "color"                          set column returned as "type" by viz
-d.extra(obj)				   extract bond/tri/line info from obj
+d.atype = "color"                       set column returned as "type" by viz
+d.extra(obj)                            extract bond/tri/line info from obj
 
   iterator() loops over selected timesteps
   iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
@@ -137,7 +137,7 @@ d.extra(obj)				   extract bond/tri/line info from obj
       if extra() used to define lines, else NULL
   atype is column name viz() will return as atom type (def = "type")
   extra() extracts bonds/tris/lines from obj each time viz() is called
-    obj can be data object for bonds, cdata object for tris and lines, 
+    obj can be data object for bonds, cdata object for tris and lines,
       bdump object for bonds, tdump object for tris, ldump object for lines.
       mdump object for tris
 """
@@ -227,7 +227,7 @@ class dump:
     for word in words: self.flist += glob.glob(word)
     if len(self.flist) == 0 and len(list) == 1:
       raise StandardError,"no dump file specified"
-    
+
     if len(list) == 1:
       self.increment = 0
       self.read_all()
@@ -270,7 +270,7 @@ class dump:
     self.tselect.all()
 
     # print column assignments
-    
+
     if len(self.names):
       print "assigned columns:",self.names2str()
     else:
@@ -304,15 +304,15 @@ class dump:
       snap = self.read_snapshot(f)
       if not snap:
         self.nextfile += 1
-	if self.nextfile == len(self.flist): return -1
+        if self.nextfile == len(self.flist): return -1
         f.close()
-	self.eof = 0
-	continue
+        self.eof = 0
+        continue
       self.eof = f.tell()
       f.close()
       try:
         self.findtime(snap.time)
-	continue
+        continue
       except: break
 
     # select the new snapshot with all its atoms
@@ -334,7 +334,7 @@ class dump:
   #   assign column names (file must be self-describing)
   #   set scale_original to 0/1/-1 for unscaled/scaled/unknown
   #   convert xs,xu to x in names
-  
+
   def read_snapshot(self,f):
     try:
       snap = Snap()
@@ -351,7 +351,7 @@ class dump:
       else: snap.boxstr = words[1].strip()
       if "xy" in snap.boxstr: snap.triclinic = 1
       else: snap.triclinic = 0
-      
+
       words = f.readline().split()
       if len(words) == 2:
         snap.xlo,snap.xhi,snap.xy = float(words[0]),float(words[1]),0.0
@@ -372,7 +372,7 @@ class dump:
       else:
         snap.zlo,snap.zhi,snap.yz = \
             float(words[0]),float(words[1]),float(words[2])
-          
+
       item = f.readline()
       if len(self.names) == 0:
         self.scale_original = -1
@@ -401,7 +401,7 @@ class dump:
             else: self.names[words[i]] = i
           if xflag == 0 and yflag == 0 and zflag == 0: self.scale_original = 0
           if xflag == 1 and yflag == 1 and zflag == 1: self.scale_original = 1
-          
+
       if snap.natoms:
         words = f.readline().split()
         ncol = len(words)
@@ -424,7 +424,7 @@ class dump:
 
   # --------------------------------------------------------------------
   # map atom column names
-  
+
   def map(self,*pairs):
     if len(pairs) % 2 != 0:
       raise StandardError, "dump map() requires pairs of mappings"
@@ -509,7 +509,7 @@ class dump:
         atoms[:,y] = (atoms[:,y] - snap.ylo)*h1inv + \
             (atoms[:,z] - snap.zlo)*h3inv
         atoms[:,z] = (atoms[:,z] - snap.zlo)*h2inv
-        
+
   # --------------------------------------------------------------------
   # unscale coords from 0-1 to box size for all snapshots or just one
   # use 6 params as h-matrix to treat orthogonal or triclinic boxes
@@ -564,7 +564,7 @@ class dump:
         atoms[:,x] = snap.xlo + atoms[:,x]*h0 + atoms[:,y]*h5 + atoms[:,z]*h4
         atoms[:,y] = snap.ylo + atoms[:,y]*h1 + atoms[:,z]*h3
         atoms[:,z] = snap.zlo + atoms[:,z]*h2
-        
+
   # --------------------------------------------------------------------
   # wrap coords from outside box to inside
 
@@ -577,7 +577,7 @@ class dump:
     ix = self.names["ix"]
     iy = self.names["iy"]
     iz = self.names["iz"]
-    
+
     for snap in self.snaps:
       xprd = snap.xhi - snap.xlo
       yprd = snap.yhi - snap.ylo
@@ -599,7 +599,7 @@ class dump:
     ix = self.names["ix"]
     iy = self.names["iy"]
     iz = self.names["iz"]
-    
+
     for snap in self.snaps:
       xprd = snap.xhi - snap.xlo
       yprd = snap.yhi - snap.ylo
@@ -612,10 +612,10 @@ class dump:
   # --------------------------------------------------------------------
   # wrap coords to same image as atom ID stored in "other" column
   # if dynamic extra lines or triangles defined, owrap them as well
-      
+
   def owrap(self,other):
     print "Wrapping to other ..."
-    
+
     id = self.names["id"]
     x = self.names["x"]
     y = self.names["y"]
@@ -641,10 +641,10 @@ class dump:
       # should bonds also be owrapped ?
       if self.lineflag == 2 or self.triflag == 2:
         self.objextra.owrap(snap.time,xprd,yprd,zprd,ids,atoms,iother,ix,iy,iz)
-          
+
   # --------------------------------------------------------------------
   # convert column names assignment to a string, in column order
-  
+
   def names2str(self):
     pairs = self.names.items()
     values = self.names.values()
@@ -697,7 +697,7 @@ class dump:
     else: id = -1
     if "type" in self.names: type = self.names["type"]
     else: type = -1
-    
+
     for snap in self.snaps:
       if not snap.tselect: continue
       print snap.time,
@@ -719,7 +719,7 @@ class dump:
           print >>f,snap.ylo,snap.yhi
           print >>f,snap.zlo,snap.zhi
         print >>f,"ITEM: ATOMS",namestr
-      
+
       atoms = snap.atoms
       nvalues = len(atoms[0])
       for i in xrange(snap.natoms):
@@ -743,7 +743,7 @@ class dump:
       if not snap.tselect: continue
       print snap.time,
       sys.stdout.flush()
-      
+
       file = root + "." + str(snap.time)
       f = open(file,"w")
       print >>f,"ITEM: TIMESTEP"
@@ -761,7 +761,7 @@ class dump:
         print >>f,snap.ylo,snap.yhi
         print >>f,snap.zlo,snap.zhi
       print >>f,"ITEM: ATOMS",namestr
-      
+
       atoms = snap.atoms
       nvalues = len(atoms[0])
       for i in xrange(snap.natoms):
@@ -803,7 +803,7 @@ class dump:
     lhs = list[0][1:]
     if not self.names.has_key(lhs):
       self.newcolumn(lhs)
-      
+
     for item in list:
       name = item[1:]
       column = self.names[name]
@@ -815,7 +815,7 @@ class dump:
       if not snap.tselect: continue
       for i in xrange(snap.natoms):
         if snap.aselect[i]: exec ceq
-          
+
   # --------------------------------------------------------------------
   # set a column value via an input vec for all selected snapshots/atoms
 
@@ -835,7 +835,7 @@ class dump:
         if snap.aselect[i]:
           atoms[i][icol] = vec[m]
           m += 1
-          
+
   # --------------------------------------------------------------------
   # clone value in col across selected timesteps for atoms with same ID
 
@@ -901,7 +901,7 @@ class dump:
       columns.append(self.names[name])
       values.append(self.nselect * [0])
     ncol = len(columns)
-    
+
     id = self.names["id"]
     m = 0
     for snap in self.snaps:
@@ -917,13 +917,13 @@ class dump:
 
     if len(list) == 1: return values[0]
     else: return values
-  
+
   # --------------------------------------------------------------------
   # extract vector(s) of values for selected atoms at chosen timestep
 
   def vecs(self,n,*list):
     snap = self.snaps[self.findtime(n)]
-    
+
     if len(list) == 0:
       raise StandardError, "no columns specified"
     columns = []
@@ -978,7 +978,7 @@ class dump:
         del self.snaps[i]
       else:
         i += 1
-  
+
   # --------------------------------------------------------------------
   # iterate over selected snapshots
 
@@ -990,12 +990,12 @@ class dump:
         self.iterate = i
         return i,self.snaps[i].time,1
     return 0,0,-1
-  
+
   # --------------------------------------------------------------------
   # return list of atoms to viz for snapshot isnap
   # if called with flag, then index is timestep, so convert to snapshot index
   # augment with bonds, tris, lines if extra() was invoked
-  
+
   def viz(self,index,flag=0):
     if not flag: isnap = index
     else:
@@ -1019,7 +1019,7 @@ class dump:
 
     # create atom list needed by viz from id,type,x,y,z
     # need Numeric/Numpy mode here
-    
+
     atoms = []
     for i in xrange(snap.natoms):
       if not snap.aselect[i]: continue
@@ -1059,7 +1059,7 @@ class dump:
       if self.triflag == 1: tris = self.trilist
       elif self.triflag == 2:
         tmp1,tmp2,tmp3,tmp4,tris,tmp5 = self.objextra.viz(time,1)
-      
+
     # create list of lines from static or dynamic tri list
     # if dynamic, could eliminate lines for unselected atoms
 
@@ -1070,7 +1070,7 @@ class dump:
         tmp1,tmp2,tmp3,tmp4,tmp5,lines = self.objextra.viz(time,1)
 
     return time,box,atoms,bonds,tris,lines
-  
+
   # --------------------------------------------------------------------
 
   def findtime(self,n):
@@ -1115,7 +1115,7 @@ class dump:
   def extra(self,arg):
 
     # data object, grab bonds statically
-    
+
     if type(arg) is types.InstanceType and ".data" in str(arg.__class__):
       self.bondflag = 0
       try:
@@ -1132,7 +1132,7 @@ class dump:
         raise StandardError,"could not extract bonds from data object"
 
     # cdata object, grab tris and lines statically
-    
+
     elif type(arg) is types.InstanceType and ".cdata" in str(arg.__class__):
       self.triflag = self.lineflag = 0
       try:
@@ -1147,32 +1147,32 @@ class dump:
         raise StandardError,"could not extract tris/lines from cdata object"
 
     # mdump object, grab tris dynamically
-    
+
     elif type(arg) is types.InstanceType and ".mdump" in str(arg.__class__):
       self.triflag = 2
       self.objextra = arg
 
     # bdump object, grab bonds dynamically
-    
+
     elif type(arg) is types.InstanceType and ".bdump" in str(arg.__class__):
       self.bondflag = 2
       self.objextra = arg
 
     # ldump object, grab lines dynamically
-    
+
     elif type(arg) is types.InstanceType and ".ldump" in str(arg.__class__):
       self.lineflag = 2
       self.objextra = arg
 
     # tdump object, grab tris dynamically
-    
+
     elif type(arg) is types.InstanceType and ".tdump" in str(arg.__class__):
       self.triflag = 2
       self.objextra = arg
 
     else:
       raise StandardError,"unrecognized argument to dump.extra()"
-      
+
   # --------------------------------------------------------------------
 
   def compare_atom(self,a,b):
@@ -1181,7 +1181,7 @@ class dump:
     elif a[0] > b[0]:
       return 1
     else:
-      return 0  
+      return 0
 
 # --------------------------------------------------------------------
 # one snapshot
@@ -1196,7 +1196,7 @@ class tselect:
 
   def __init__(self,data):
     self.data = data
-    
+
   # --------------------------------------------------------------------
 
   def all(self):
@@ -1243,7 +1243,7 @@ class tselect:
       data.nselect -= 1
     data.aselect.all()
     print "%d snapshots selected out of %d" % (data.nselect,data.nsnaps)
-  
+
   # --------------------------------------------------------------------
 
   def test(self,teststr):
@@ -1289,7 +1289,7 @@ class aselect:
     data = self.data
 
     # replace all $var with snap.atoms references and compile test string
-    
+
     pattern = "\$\w*"
     list = re.findall(pattern,teststr)
     for item in list:
diff --git a/tools/python/pizza/gnu.py b/tools/python/pizza/gnu.py
index f6f0167330..d99ab3811d 100644
--- a/tools/python/pizza/gnu.py
+++ b/tools/python/pizza/gnu.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-# certain rights in this software.  This software is distributed under 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # gnu tool
@@ -11,12 +11,12 @@
 oneline = "Create plots via GnuPlot plotting program"
 
 docstr = """
-g = gnu()		       start up GnuPlot
-g.stop()		       shut down GnuPlot process
-    
+g = gnu()                      start up GnuPlot
+g.stop()                       shut down GnuPlot process
+
 g.plot(a)                      plot vector A against linear index
-g.plot(a,b)	 	       plot B against A
-g.plot(a,b,c,d,...)	       plot B against A, D against C, etc
+g.plot(a,b)                    plot B against A
+g.plot(a,b,c,d,...)            plot B against A, D against C, etc
 g.mplot(M,N,S,"file",a,b,...)  multiple plots saved to file0000.eps, etc
 
   each plot argument can be a tuple, list, or Numeric/NumPy vector
@@ -29,21 +29,21 @@ g.mplot(M,N,S,"file",a,b,...)  multiple plots saved to file0000.eps, etc
 
 g("plot 'file.dat' using 2:3 with lines")      execute string in GnuPlot
 
-g.enter()	   	                enter GnuPlot shell
+g.enter()                               enter GnuPlot shell
 gnuplot> plot sin(x) with lines         type commands directly to GnuPlot
-gnuplot> exit, quit	      	        exit GnuPlot shell
-    
+gnuplot> exit, quit                     exit GnuPlot shell
+
 g.export("data",range(100),a,...)       create file with columns of numbers
 
   all vectors must be of equal length
   could plot from file with GnuPlot command: plot 'data' using 1:2 with lines
 
-g.select(N)  	               figure N becomes the current plot
-  
+g.select(N)                    figure N becomes the current plot
+
   subsequent commands apply to this plot
 
-g.hide(N)  	               delete window for figure N
-g.save("file")	               save current plot as file.eps
+g.hide(N)                      delete window for figure N
+g.save("file")                 save current plot as file.eps
 
 Set attributes for current plot:
 
@@ -94,7 +94,7 @@ except: PIZZA_GNUTERM = "x11"
 # Class definition
 
 class gnu:
-  
+
   # --------------------------------------------------------------------
 
   def __init__(self):
@@ -102,7 +102,7 @@ class gnu:
     self.file = "tmp.gnu"
     self.figures = []
     self.select(1)
-              
+
   # --------------------------------------------------------------------
 
   def stop(self):
@@ -114,7 +114,7 @@ class gnu:
   def __call__(self,command):
     self.GNUPLOT.write(command + '\n')
     self.GNUPLOT.flush()
-    
+
   # --------------------------------------------------------------------
 
   def enter(self):
@@ -152,7 +152,7 @@ class gnu:
         if i: partial_vecs.append(vec[:i])
         else: partial_vecs.append([0])
       self.plot(*partial_vecs)
-      
+
       if n < 10:     newfile = file + "000" + str(n)
       elif n < 100:  newfile = file + "00" + str(n)
       elif n < 1000: newfile = file + "0" + str(n)
@@ -160,7 +160,7 @@ class gnu:
 
       self.save(newfile)
       n += 1
-  
+
   # --------------------------------------------------------------------
   # write list of equal-length vectors to filename
 
@@ -201,7 +201,7 @@ class gnu:
   # do not continue until plot file is written out
   #   else script could go forward and change data file
   #   use tmp.done as semaphore to indicate plot is finished
-  
+
   def save(self,file):
     self.__call__("set terminal postscript enhanced solid lw 2 color portrait")
     cmd = "set output '%s.eps'" % file
@@ -212,7 +212,7 @@ class gnu:
     while not os.path.exists("tmp.done"): continue
     self.__call__("set output")
     self.select(self.current)
-  
+
   # --------------------------------------------------------------------
   # restore default attributes by creating a new fig object
 
@@ -221,7 +221,7 @@ class gnu:
     fig.ncurves = self.figures[self.current-1].ncurves
     self.figures[self.current-1] = fig
     self.draw()
-  
+
   # --------------------------------------------------------------------
 
   def aspect(self,value):
@@ -245,12 +245,12 @@ class gnu:
     else:
       self.figures[self.current-1].ylimit = (values[0],values[1])
     self.draw()
-    	    
+
   # --------------------------------------------------------------------
 
   def label(self,x,y,text):
     self.figures[self.current-1].labels.append((x,y,text))
-    self.figures[self.current-1].nlabels += 1  	    
+    self.figures[self.current-1].nlabels += 1
     self.draw()
 
   # --------------------------------------------------------------------
@@ -259,7 +259,7 @@ class gnu:
     self.figures[self.current-1].nlabel = 0
     self.figures[self.current-1].labels = []
     self.draw()
-      
+
   # --------------------------------------------------------------------
 
   def title(self,*strings):
@@ -276,13 +276,13 @@ class gnu:
   def xtitle(self,label):
     self.figures[self.current-1].xtitle = label
     self.draw()
-    
+
   # --------------------------------------------------------------------
 
   def ytitle(self,label):
     self.figures[self.current-1].ytitle = label
     self.draw()
-    
+
   # --------------------------------------------------------------------
 
   def xlog(self):
@@ -291,7 +291,7 @@ class gnu:
     else:
       self.figures[self.current-1].xlog = 1
     self.draw()
- 
+
   # --------------------------------------------------------------------
 
   def ylog(self):
@@ -300,7 +300,7 @@ class gnu:
     else:
       self.figures[self.current-1].ylog = 1
     self.draw()
-  
+
   # --------------------------------------------------------------------
 
   def curve(self,num,color):
@@ -316,10 +316,10 @@ class gnu:
   def draw(self):
     fig = self.figures[self.current-1]
     if not fig.ncurves: return
-    
+
     cmd = 'set size ratio ' + str(1.0/float(fig.aspect))
     self.__call__(cmd)
-      
+
     cmd = 'set title ' + '"' + fig.title + '"'
     self.__call__(cmd)
     cmd = 'set xlabel ' + '"' + fig.xtitle + '"'
@@ -331,11 +331,11 @@ class gnu:
     else: self.__call__("unset logscale x")
     if fig.ylog: self.__call__("set logscale y")
     else: self.__call__("unset logscale y")
-    if fig.xlimit: 
+    if fig.xlimit:
       cmd = 'set xr [' + str(fig.xlimit[0]) + ':' + str(fig.xlimit[1]) + ']'
       self.__call__(cmd)
     else: self.__call__("set xr [*:*]")
-    if fig.ylimit: 
+    if fig.ylimit:
       cmd = 'set yr [' + str(fig.ylimit[0]) + ':' + str(fig.ylimit[1]) + ']'
       self.__call__(cmd)
     else: self.__call__("set yr [*:*]")
@@ -365,7 +365,7 @@ class figure:
 
   def __init__(self):
     self.ncurves = 0
-    self.colors  = []    
+    self.colors  = []
     self.title   = ""
     self.xtitle  = ""
     self.ytitle  = ""
diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index aeca1d8d82..a255af2030 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-# certain rights in this software.  This software is distributed under 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # log tool
@@ -28,7 +28,7 @@ nvec = l.nvec                        # of vectors of thermo info
 nlen = l.nlen                        length of each vectors
 names = l.names                      list of vector names
 t,pe,... = l.get("Time","KE",...)    return one or more vectors of values
-l.write("file.txt")	 	     write all vectors to a file
+l.write("file.txt")                  write all vectors to a file
 l.write("file.txt","Time","PE",...)  write listed vectors to a file
 
   get and write allow abbreviated (uniquely) vector names
@@ -89,7 +89,7 @@ class log:
 
   # --------------------------------------------------------------------
   # read all thermo from all files
-  
+
   def read_all(self):
     self.read_header(self.flist[0])
     if self.nvec == 0: raise StandardError,"log file has no values"
@@ -100,7 +100,7 @@ class log:
     print
 
     # sort entries by timestep, cull duplicates
-    
+
     self.data.sort(self.compare)
     self.cull()
     self.nlen = len(self.data)
@@ -133,9 +133,9 @@ class log:
       else:
         count = 0
         for i in range(self.nvec):
-	  if self.names[i].find(key) == 0:
-	    count += 1
-	    index = i
+          if self.names[i].find(key) == 0:
+            count += 1
+            index = i
         if count == 1:
           map.append(index)
         else:
@@ -161,9 +161,9 @@ class log:
         else:
           count = 0
           for i in range(self.nvec):
-	    if self.names[i].find(key) == 0:
-	      count += 1
-	      index = i
+            if self.names[i].find(key) == 0:
+              count += 1
+              index = i
           if count == 1:
             map.append(index)
           else:
@@ -226,7 +226,7 @@ class log:
       keywords.insert(0,"Step")
       i = 0
       for keyword in keywords:
-	self.names.append(keyword)
+        self.names.append(keyword)
         self.ptr[keyword] = i
         i += 1
 
@@ -236,7 +236,7 @@ class log:
       line = txt[s1:s2]
       words = line.split()
       for i in range(len(words)):
-	self.names.append(words[i])
+        self.names.append(words[i])
         self.ptr[words[i]] = i
 
     self.nvec = len(self.names)
@@ -275,43 +275,43 @@ class log:
 
       if s1 >= 0 and s2 >= 0 and s1 < s2:    # found s1,s2 with s1 before s2
         if self.style == 2:
-	  s1 = txt.find("\n",s1) + 1
+          s1 = txt.find("\n",s1) + 1
       elif s1 >= 0 and s2 >= 0 and s2 < s1:  # found s1,s2 with s2 before s1
         s1 = 0
       elif s1 == -1 and s2 >= 0:             # found s2, but no s1
-	last = 1
+        last = 1
         s1 = 0
       elif s1 >= 0 and s2 == -1:             # found s1, but no s2
         last = 1
         if self.style == 1:
           s2 = txt.rfind("\n--",s1) + 1
         else:
-	  s1 = txt.find("\n",s1) + 1
+          s1 = txt.find("\n",s1) + 1
           s2 = txt.rfind("\n",s1) + 1
-	eof -= len(txt) - s2
+        eof -= len(txt) - s2
       elif s1 == -1 and s2 == -1:            # found neither
                                              # could be end-of-file section
-					     # or entire read was one chunk
+                                             # or entire read was one chunk
 
         if txt.find("Loop time of",start) == start:   # end of file, so exit
-	  eof -= len(txt) - start                     # reset eof to "Loop"
-	  break
+          eof -= len(txt) - start                     # reset eof to "Loop"
+          break
 
-	last = 1                                      # entire read is a chunk
+        last = 1                                      # entire read is a chunk
         s1 = 0
         if self.style == 1:
           s2 = txt.rfind("\n--",s1) + 1
         else:
           s2 = txt.rfind("\n",s1) + 1
-	eof -= len(txt) - s2
-	if s1 == s2: break
+        eof -= len(txt) - s2
+        if s1 == s2: break
 
       chunk = txt[s1:s2-1]
       start = s2
 
       # split chunk into entries
       # parse each entry for numeric fields, append to data
-  
+
       if self.style == 1:
         sections = chunk.split("\n--")
         pat1 = re.compile("Step\s*(\S*)\s")
diff --git a/tools/python/pizza/pdbfile.py b/tools/python/pizza/pdbfile.py
index 1713ada043..9b2238cbd6 100644
--- a/tools/python/pizza/pdbfile.py
+++ b/tools/python/pizza/pdbfile.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-# certain rights in this software.  This software is distributed under 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # pdb tool
@@ -22,7 +22,7 @@ p = pdbfile("3CRO",d)       read in single PDB file with snapshot data
     if only one 4-char file specified and it is not found,
       it will be downloaded from http://www.rcsb.org as 3CRO.pdb
   d arg is object with atom coordinates (dump, data)
-  
+
 p.one()                     write all output as one big PDB file to tmp.pdb
 p.one("mine")               write to mine.pdb
 p.many()                    write one PDB file per snapshot: tmp0000.pdb, ...
@@ -36,7 +36,7 @@ p.single(N,"new")           write as new.pdb
     if one file in str arg and d: one new PDB file per snapshot
       using input PDB file as template
     multiple input PDB files with a d is not allowed
-    
+
 index,time,flag = p.iterator(0)
 index,time,flag = p.iterator(1)
 
@@ -87,7 +87,7 @@ class pdbfile:
 
     # flist = full list of all PDB input file names
     # append .pdb if needed
-    
+
     if filestr:
       list = filestr.split()
       flist = []
@@ -107,7 +107,7 @@ class pdbfile:
       raise StandardError, "no input PDB file(s)"
 
     # grab PDB file from http://rcsb.org if not a local file
-    
+
     if len(self.files) == 1 and len(self.files[0]) == 8:
       try:
         open(self.files[0],'r').close()
@@ -117,7 +117,7 @@ class pdbfile:
         urllib.urlretrieve(fetchstr,self.files[0])
 
     if self.data and len(self.files): self.read_template(self.files[0])
-      
+
   # --------------------------------------------------------------------
   # write a single large PDB file for concatenating all input data or files
   # if data exists:
@@ -135,7 +135,7 @@ class pdbfile:
     f = open(file,'w')
 
     # use template PDB file with each snapshot
-    
+
     if self.data:
       n = flag = 0
       while 1:
@@ -153,7 +153,7 @@ class pdbfile:
         print >>f,"END"
         print file,
         sys.stdout.flush()
-        
+
     f.close()
     print "\nwrote %d datasets to %s in PDB format" % (n,file)
 
@@ -189,7 +189,7 @@ class pdbfile:
         f = open(file,'w')
         self.convert(f,which)
         f.close()
-        
+
         print time,
         sys.stdout.flush()
         n += 1
@@ -206,13 +206,13 @@ class pdbfile:
         else:
           file = root + str(n)
         file += ".pdb"
-        
+
         f = open(file,'w')
         f.write(open(infile,'r').read())
         f.close()
         print file,
         sys.stdout.flush()
-        
+
         n += 1
 
     print "\nwrote %d datasets to %s*.pdb in PDB format" % (n,root)
@@ -239,7 +239,7 @@ class pdbfile:
       self.convert(f,which)
     else:
       f.write(open(self.files[time],'r').read())
-      
+
     f.close()
 
   # --------------------------------------------------------------------
@@ -258,8 +258,8 @@ class pdbfile:
 
   # --------------------------------------------------------------------
   # read a PDB file and store ATOM lines
-  
-  def read_template(self,file):  
+
+  def read_template(self,file):
     lines = open(file,'r').readlines()
     self.atomlines = {}
     for line in lines:
diff --git a/tools/python/pizza/xyz.py b/tools/python/pizza/xyz.py
index 66699ab5fa..92b681540a 100644
--- a/tools/python/pizza/xyz.py
+++ b/tools/python/pizza/xyz.py
@@ -3,7 +3,7 @@
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
 # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-# certain rights in this software.  This software is distributed under 
+# certain rights in this software.  This software is distributed under
 # the GNU General Public License.
 
 # xyz tool
@@ -11,14 +11,14 @@
 oneline = "Convert LAMMPS snapshots to XYZ format"
 
 docstr = """
-x = xyz(d)		d = object containing atom coords (dump, data)
+x = xyz(d)              d = object containing atom coords (dump, data)
 
 x.one()                 write all snapshots to tmp.xyz
 x.one("new")            write all snapshots to new.xyz
 x.many()                write snapshots to tmp0000.xyz, tmp0001.xyz, etc
 x.many("new")           write snapshots to new0000.xyz, new0001.xyz, etc
-x.single(N)             write snapshot for timestep N to tmp.xyz 
-x.single(N,"file")      write snapshot for timestep N to file.xyz 
+x.single(N)             write snapshot for timestep N to tmp.xyz
+x.single(N,"file")      write snapshot for timestep N to file.xyz
 """
 
 # History
@@ -41,7 +41,7 @@ class xyz:
 
   def __init__(self,data):
     self.data = data
-   
+
   # --------------------------------------------------------------------
 
   def one(self,*args):
@@ -61,14 +61,14 @@ class xyz:
       for atom in atoms:
         itype = int(atom[1])
         print >>f,itype,atom[2],atom[3],atom[4]
-      
+
       print time,
       sys.stdout.flush()
       n += 1
-      
+
     f.close()
     print "\nwrote %d snapshots to %s in XYZ format" % (n,file)
-      
+
   # --------------------------------------------------------------------
 
   def many(self,*args):
@@ -80,7 +80,7 @@ class xyz:
       which,time,flag = self.data.iterator(flag)
       if flag == -1: break
       time,box,atoms,bonds,tris,lines = self.data.viz(which)
-      
+
       if n < 10:
         file = root + "000" + str(n)
       elif n < 100:
@@ -88,7 +88,7 @@ class xyz:
       elif n < 1000:
         file = root + "0" + str(n)
       else:
-        file = root + str(n)  
+        file = root + str(n)
       file += ".xyz"
       f = open(file,"w")
       print >>f,len(atoms)
@@ -100,9 +100,9 @@ class xyz:
       sys.stdout.flush()
       f.close()
       n += 1
-  
+
     print "\nwrote %s snapshots in XYZ format" % n
-  
+
   # --------------------------------------------------------------------
 
   def single(self,time,*args):

From 5c74782c8499c975123ee70d8dc4a886537309c6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 11:54:24 -0400
Subject: [PATCH 162/192] step version for next patch release

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

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

From 415698d57045dce227c820c665a823329709caa6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 13:53:54 -0400
Subject: [PATCH 163/192] update examples/README

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

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

From 95f59f5bf198e65aed91e93a0dbcd1f852354a9a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 13:58:30 -0400
Subject: [PATCH 164/192] cosmetic changes

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

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

From 077647b4e2a58be582ac8c9da3cb75f688a71c05 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 14:54:48 -0400
Subject: [PATCH 165/192] whitespace cleanup

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

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

From b7d9337da4e3e9370584eb7f360e7490c9a6786a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 15:13:53 -0400
Subject: [PATCH 166/192] remove a tab

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

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

From 3fd43224b3615b310c3d435657e9b15b2b9d622f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Sep 2019 15:17:52 -0400
Subject: [PATCH 167/192] update comments in example inputs

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

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

From d7a87929161ff7ef499ce90df18b9d1a14c92c7e Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Thu, 19 Sep 2019 14:23:58 -0600
Subject: [PATCH 168/192] 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 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 169/192] 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
index 0000000000000000000000000000000000000000..c10db9a53144cb3e889eb3c4315352d2ef0c85e8
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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 170/192] 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 171/192] 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 172/192] 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 173/192] 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 174/192] 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 175/192] 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 176/192] 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 177/192] 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 178/192] 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 179/192] 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 180/192] 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 181/192] 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 182/192] 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 183/192] 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 184/192] 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 185/192] 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 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 186/192] 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 187/192] 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 188/192] 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 23040a98f8e87b4b3bddc5cb66b221cba0040465 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 28 Sep 2019 23:10:34 -0600
Subject: [PATCH 189/192] adds an angle constraint option for reacting
 molecules

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

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

From 14933958f78d0e1fc174931349fba64b060e97fa Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Mon, 30 Sep 2019 14:55:33 +0000
Subject: [PATCH 190/192] 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 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 191/192] 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 d117ed2b147f2c73010328d567af4a2f7b9b7a23 Mon Sep 17 00:00:00 2001
From: alxvov <alxvov@gmail.com>
Date: Thu, 3 Oct 2019 22:14:15 +0000
Subject: [PATCH 192/192] 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);
-
 }
 
 /* ----------------------------------------------------------------------